United States
             Environmental Protection
             Agency
            Environmental Sciences Research
            Laboratory
            Research Triangle Park NC 27711
EPA-600/8-84-022a
November 1984
              Research and Development
vvEPA
User's Guide for the
Photochemical Box
Model (PBM)

-------
                                          EPA-600/8-84-022a
USER'S GUIDE FOR THE PHOTOCHEMICAL BOX MODEL  (PBM)
                        by

    Kenneth L.  Schere and Kenneth L.  Demerjian
       Meteorology and Assessment Division
    Environmental  Sciences Research Laboratory
  Research Triangle Park, North Carolina  27711
    ENVIRONMENTAL SCIENCES RESEARCH LABORATORY
        OFFICE OF RESEARCH AND DEVELOPMENT
       U.S. ENVIRONMENTAL PROTECTION AGENCY
  RESEARCH TRIANGLE PARK, NORTH CAROLINA  27711

-------
                                  NOTICE

            This document has been reviewed in accordance with
            U.S. Environmental Protection Agency policy and
            approved for publication.  Mention of trade names
            or commercial products does not constitute endorse-
            ment or recommendation for use.
                               AFFILIATION


     Mr.  Schere and Dr.  Demerjian  are on assignment to the Meteorology and
Assessment Division,  Environmental  Sciences  Research  Laboratory,  from the
National  Oceanic  and  Atmospheric Administration, U.S. Department of Commerce.
                                   11

-------
                                  PREFACE

     A significant area  of research within  the  Meteorology and Assessment
Division of the  Environmental  Sciences Research  Laboratory is development,
evaluation, validation, and application  of models for  air quality  simula-
tion, photochemistry, and meteorology.  The models must be able to describe
air quality and  atmospheric processes  affecting  the  dispersion of airborne
pollutants on  scales  ranging   from  local  to global.   Within  the Division,
the Atmospheric  Modeling  Branch  concentrates its  activities  on analytical
and numerical   air  quality  models for  simulating  the physical  processes of
transport and  diffusion of pollutants  in the atmosphere.

     The Photochemical  Box Model  (PBM)  is  a  relatively  simple  numerical
model for simulating  urban  scale photochemical  smog.  Initial  and boundary
concentrations of  relevant pollutant  species must be provided  by the user.
Source emissions,  wind  speeds, and mixing heights must be also specified.
Hourly averaged  model   results  for  03 and  other  species are  optionally
written to disk or tape for further analysis.

     The first  section  of this  user's guide is  directed to  managers  and
project directors  who  wish to evaluate  the  applicability  of  the model to
their needs.   Sections  2  and  3 are directed to  engineers, meteorologists,
and other  scientists  who  will  be  required to  become  familiar with  the
details of the model.  Sections 4 and 5 are directed  to persons responsible
for implementing and executing the programs.

     Although  attempts  are made  to  thoroughly check  computer  programs with
a wide variety  of  input data,  errors are  occasionally found.   Revisions to
the model  may  be obtained as  they  are issued  by  completing  and  returning
the form on  the last page of this guide.  Comments and suggestions regarding
this publication should be directed to:
                                    iii

-------
                       Chief,  Atmospheric Modeling Branch
                       Meteorology  and  Assessment Division (MD-80)
                       Environmental Protection Agency
                       Research  Triangle Park, NC  27711

     For technical  questions regarding use of the model, call (919)541-4524.
Users within the Federal Government may call  FTS  629-4524.   Copies of the
user's guide are available from the National Technical Information  Service
(NTIS), Springfield,  VA   22161.  A magnetic  tape containing  the  FORTRAN
source code for  the  PBM will  be  available from  Computer  Products,  NTIS,
Springfield, VA  22161.   The  PBM  will be  included  in  the  next  release
(Version 6) of EPA's  UNAMAP series  of dispersion models.
                                     IV

-------
                                  ABSTRACT

     The User's  Guide  for  the  Photochemical  Box  Model  (PBM) attempts  to
describe the structure and  operation  of the model  and its preprocessors as
well as provide the potential user with  guidance  in setting up input data.
The PBM is a simple stationary single-cell model  with a variable  height lid
designed to provide volume-integrated hour  averages  of 03  and  other photo-
chemical smog pollutants of  interest  for  an urban area  for  a  single day of
simulation.  The PBM is most appropriate  for  application  in air  stagnation
conditions with light and  variable winds.  Horizontal dimensions  of the box
are typically  on  the order  of  10-50 km;  the  vertical dimension may  vary
between 0.1 and  2 km.  Chemical  reactions are  simulated  using a  63-step
kinetic mechanism that includes diurnal  variation  of  photolytic rate  con-
stants.  The depth  of the  mixed  layer,  or depth  of the PBM domain,  also
follows a diurnal pattern;  it can be  optionally  specified as  following  a
non-linear growth curve.  The PBM assumes that emission sources are homo-
geneously distributed across  the  surface  face of  the box  volume and  that
the volume  is  well  mixed   at all  times.   Atmospheric  diffusion and  wind
shear are neglected.

     The user  must  provide   the  PBM  with  initial   species  concentrations,
hourly inputs  of  wind  speed, source  emission  fluxes of CO, NOX, THC,  and
hydrocarbon reactivity classes,  and boundary species concentrations.
Values of measured solar radiation and  mixed  layer depth may  be specified
at sub-hourly  intervals throughout a  simulation.  The  services of a quali
fied dispersion meteorologist, a chemist,  and a computer programmer may  be
necessary to implement  and   apply  the  PBM and  to  interpret the results.

     General  information  about the PBM system is contained  in  Section  1  of
this User's Guide.  A more  technical description of the model  and guidance
for setting up  input data  are contained  in Sections  2  and 3.  Section  4
presents computer aspects of the modeling  system,  including an estimate  of
the resources needed  to run  the PBM.  Section 5 presents an  example problem.

-------
                                  CONTENTS

Preface	   i i i
Abstract 	     v
Figures 	  viii
Tables 	    ix

     1.  Overview of the PBM 	     1
           Introduction 	     1
           Data requi rements 	     4
           Features and 1 imitations 	     6

     2.  Technical  Description of the PBM 	    10
           Meteorology 	    11
           Chemistry 	    13
           Air quality and emissions 	    19
           Numerical solution 	    23

     3.  Technical  Guidance for Input Data 	    25
           Meteorological  data 	    25
           Air quality and emissions data 	    27
           Simulati on control data 	    30

     4.  Computer Aspects of the PBM 	    33
           System overview 	    33
           Input data preparation 	    39
           Required resources for the PBM system 	    65

     5.  Exampl e Probl em 	    67
           Description 	    67
           Data input and program output 	    69

References 	   Ill
Appendices 	   113

     A.  Considerations for using alternative chemical
           kinetic mechanisms 	   113
                                    vi i

-------
                                  FIGURES

Number                                                                Page

  1  Schematic illustration of the PBM domain 	  3
  2  Normalized mixing height growth curve	 14
  3  Schematic illustration of the PBM system 	 34
  4  Subroutine structure of the PBMMET preprocessor 	 35
  5  Subroutine structure of the PBM 	 36
  6  Input data deck setup for PBMMET 	..40
  7  Input data deck setup for PBMAQE 	 47
  8  Input data deck setup for the PBM 	 56
                                    VT n

-------
                                    TABLES
Number

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24

 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35

 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 A-l
Demerjian Generalized Chemical  Kinetic  Mechanism 	   15
PBMMET Card Type 1  - Title 	   41
PBMMET Card Types 2, 3,  and 4 - Controls 	   41
PBMMET Card Types 5 and 6 - Location/Units 	   43
PBMMET Card Type 7  - Surface Meteorological  Data 	   44
PBMMET Card Type 8  - Solar Radiation Data 	   45
PBMMET Card Type 9  - Min/Max Mixing Heights  	   45
                 2 -
PBMMET Card Type 10
PBMAQE Card Type 1
PBMAQE Card Type
PBMAQE Card Type 3
PBMAQE Card Type 4
PBMAQE Card Type 5
PBMAQE Card Type 6
PBMAQE Card Type
PBMAQE Card Type 8
                      Specified  Mixing  Heights  	  46
                     Ti tl e 	  46
                     Simulation  Controls  	  46
                     I.C.  Controls  	  49
                     I.C.  Speciation  Factors	  49
                     Lateral  B.C. Controls  	  50
                     B.C.  Speciation  Factors  	  50
                 7  - Top B.C.  Controls  	  51
                   - Observed and Plot  Species  Controls  	  51
PBMAQE Card Type 9  - Obs.  Cone.  Speciation  Factors  	  51
PBMAQE Card Type 10 and 11 -  Emissions  and  I/O  Controls  	  52
PBMAQE Card Type 12 - Plot Species  	  53
PBMAQE Card Type 13 - Initial  Concentrations  	  53
PBMAQE Card Types 14 and 15 - Lateral Boundary  Cone	  53
PBMAQE Card Types 16 and 17 - Top Boundary  Cone	  54
PBMAQE Card Types 18 and 19 - Observed  Concentrations  	  54
PBMAQE Card Types 20 and 21 - Area  and  Line Source
  Emissions 	  55
PBMAQE Card Types 22 and 23 - Point Source  Emissions  	  55
                  Ti tl e 	   58
                -Options/Controls 	   58
                - Pri nt Time 	   59
                - Simul ation Time 	   59
                - Integration Tolerance 	   59
                - Update Time 	   60
                - Domain Size 	   60
                - Wi nd Speeds 	   60
PBM Card Type 9 - Temperatures 	   61
PBM Card Type 10 - Mixing Heights and Photolytic
  Rate Constants 	   61
PBM Card Type 11 - Number of Initial  Species 	   61
                   Initial Concentrations 	   62
                   Number of Top B.C	   62
                   Top Boundary Cone	   62
                   Number of Lateral  B.C	   62
                   Lateral Boundary  Cone	   63
                   Number of Observed Species 	   63
                   Observed Concentrations  	   63
PBM Card Types 19 and 20 - Emissions  	   64
PBM Card Types 21 and 22 - Plot Species 	   64
PBM Card Type 23 - Reactions 	  118
PBM Card Type 1
PBM Card Type 2
PBM Card Type 3
PBM Card Type 4
PBM Card Type 5
PBM Card Type 6
PBM Card Type 7
PBM Card Type 8
PBM Card Type 12
PBM Card Type 13
PBM Card Type 14
PBM Card Type 15
PBM Card Type 16
PBM Card Type 17
PBM Card Type 18

-------
                                 SECTION  1

                            OVERVIEW  OF THE  PBM

INTRODUCTION

     The first section of the User's Guide  for  the Photochemical  Box  Model
(PBM) provides a brief description of the model system and  its  basis  along
with the general  data  requirements, special  features,  and  limitations of the
model.  This section  is  intended  to  provide the user  with  adequate  inform-
ation to decide  whether  the PBM  is  applicable  to  a  particular  situation.

     The problem of assessing  and controlling  urban photochemical  smog has
been recognized  for several decades.  Much  has  been learned about the com-
plex chemical and physical  processses involved  in  smog formation and trans-
port during that time.  The emissions of nitrogen  oxides  (NOX)  and reactive
hydrocarbons from area,  point,  and line sources  interact with each other and
with incoming solar radiation to produce a  host of intermediate and  second-
ary chemical species  in  the  urban atmosphere.   Many of these reactions are
very rapid, occurring on time scales of several  seconds  to  several minutes.
The species of  greatest  interest  generated  by  photochemical  smog processes
is ozone (03)  because of  its  potentially  harmful  effects  on  human health
and property.  Air  quality  simulation models aid planners  and  managers in
making decisions  to control the  primary emissions ultimately  responsible
for producing 03.

     The PBM is  a complex model  within  a simple framework.  Any model that
describes urban  smog reactions must address the complex  non-linear chemical
interactions among  the reacting species.  These  coupled non-linear reactions
and the  disparate  time  scales  among the reactions preclude the use  of  a
statistically-based (e.g.-Gaussian) linear model and necessitate a mass-con-

-------
servative approach  that  usually  incorporates  a  numerical   solution  to
time-dependent rate equations for the chemical species.  The PBM encompasses
this approach within the framework of a  simple  single-cell domain  set over
the urban area  of interest.  The domain  is a  variable-volume,  well-mixed
reacting cell within which  the physical  and  chemical  processes  responsible
for photochemical   smog are  simulated.   These  include  the  transport  and
dispersion of pollutant species  through the  cell, the  injection  of primary
precursor species by emissions sources,  and  the chemical  transformation  of
the reactive  species  into   intermediate  and   secondary  products.   These
processes are schematically  illustrated  in  Figure 1.

     Model simulation always begins  at 0500h, local  standard  time (1ST) and
continues throughout the day, typically  ending at  or just before  sunset.
Model results are provided  as hour averages  of all  species.   Instantaneous
results at selected time intervals are also available.  The model domain  is
usually chosen such that the horizontal  side  of the  box  is of fixed length
from 101  to  102  km and such that the domain  encompasses  most  of the major
emissions sources within the urban area.  Model results are averaged over the
entire box volume and  may  not coincide with a  peak concentration at a single
point within the volume.  For this  reason  the PBM may be most useful  as a
screening tool  as an aid in  deciding whether a more  spatially-resolved (and
resource-intensive) grid model must  be applied.  Also, because the box vol-
ume is  fixed in  space, the  most  appropriate  meteorological conditions for
application are  stagnation  conditions with light and  variable wind condi-
tions.  Depending on the size of the box, higher winds of persistent direc-
tion may transport emitted precursor species downwind of the  urban area and
out of  the  model  domain  within  the simulation  period.  A  photochemical
trajectory model  would be  more appropriate  for this  situation.

     Earlier versions of the PBM  have been used  in research studies by EPA's
Meteorology Division to study photochemical  smog in St.  Louis,  MO (Schere
and Demerjian,  1977) and  Houston, TX (Demerjian and  Schere,  1979).  Also,
model evaluation exercises  have   been  conducted  with  the PBM  for  63  air
quality (Shreffler and Schere, 1982;  Schere  and  Shreffler,  1982)  and  for N02

-------
                         RISING MIXED
                           HEIGHT
                                         ENTRAPMENT OF
                                        POLLUTANTS ALOFT
Figure 1.   Schematic illustration  of the PBM domain.

-------
air quality (Schere and  Shreffler,  1984)  in  St.  Louis.   The current version
of the model  includes  several  additional  chemical  reactions  and  revised
reaction rate constants  since the time of these  earlier reports.

DATA REQUIREMENTS

     The PBM system includes 3 components:  a meteorological  data  preproces-
sor (PBMMET), an air quality and  emissions  data preprocessor (PBMAQE),  and
the air quality  simulation  model  itself  (PBM).   Execution  of the data pre-
processors sets  up card-image  data   read directly by  the PBM.   Complete
instructions for preparing  all  data  needed  to run the  system  are included
in Section 3.  Required  data are summarized  below.

     Meteorological Data:

          Date (month,  day, year, Julian  day)
          Location (latitude and longitude,  degrees,  and time zone)
          Wind speed, ms~l, knots,  or mi  h~l
          Mixing height, m
          Ambient air temperature,  °C or  °F  (Optional)
          Total Solar (TSR) or Ultraviolet (UV)  radiation,  ly min-1
           (Optional)
          Cloud layer amount and height,  ft  (Optional)

Commonly used meteorological data available  from the National  Climatic Cen-
ter (NCC) in  the form  of Card  Deck  144  (WBAN Hourly Surface  Observations)
and morning  and  afternoon mixing heights may  be adapted as input  for the
PBM.  However, either manual or computer  processing of  the NCC data will be
required to scan for completeness and accuracy and to reformat the data for
input to PBMMET.   Use of  the NCC data sets  are  discussed more  fully in the
User's Manual  for  CRSTER  (EPA,  1977) and  the  Card Deck  144 WBAN Hourly
Surface Observations Reference Manual (NCC,  1970).

-------
     Air Qual ity Data:

          Initial  condition concentrations,  ppm
          Boundary concentrations,  ppm
          Observed concentrations,  ppm  (Optional)
          Hydrocarbon speciation factors  for initial  concentrations
          Hydrocarbon speciation factors  for boundary concentrations
          Hydrocarbon speciation factors  for observed concentrations
           (Optional)

Ambient concentrations of hydrocarbons  in urban  areas are  frequently avail-
able as measures of non-methane hydrocarbons (NMHC).  Since  there are actual-
ly hundreds of  specific  compounds  under  this general heading, only several
major structural categories or  classes are  chosen to simulate the range of
all NMHC  compounds.   The  speciation  factors divide the  gross  measure of
NMHC into these various categories  for  simulation  in  the air  quality model.

     Emissions Data:

          Source emission  rate  of  CO from  area and line  sources,  kg Ir1
          Source emission rate of CO from point  sources, kg Ir1
          Source emission  rate  of  NOV  from area  and line  sources,  kg h"1
                                     A
          Source emission rate of NOX from point sources,  kg  h~*
          Source emission  rate  of  total   hydrocarbons   (THC)   from   area
            and line  sources,  kg h~l
          Source emission rate of THC from point sources,  kg  h-1
          Source emission rates of hydrocarbon classes  from area
            and line  sources,  moles h~l
          Source emission rates of hydrocarbon classes  from point
            sources,  moles h~l
          Ratio of N02/NOX in  area  and  line source NOX  emissions
          Ratio of N02/NOX in  point source NOX emissions
          Ratio of CH4/THC in  area  and  line source THC  emissions
          Ratio of CH4/THC in  point source THC emissions

-------
     Control  Data:

          Horizontal  side of model  domain,  km
          Number of hours of simulation
          Time interval  for printing and  plotting instantaneous
            concentrations, min
          Time interval  for updating mixing height and  photolytic
            rate constants, min
          Numerical  integration tolerance parameter
          Values for selecting specific  options

FEATURES AND LIMITATIONS

     Several  specific  features  of  the  PBM  system  are highlighted  below.
Also, the major assumptions invoked in the model's  formulation and  some  of
its limitations are explained.

     The special features include:

     (1)  Mixing Height Growth - The PBM includes an option  to interpolate
          between minimum  and  maximum  specified  mixing heights  in a  non-
          linear manner  characteristic  of  the true  growth  rate  in  sunny,
          low-wind  conditions ('characteristic curve8).

     (2)  Photolytic Rate Constants  -   PBMMET  generates   values   for  the
          diurnal  variation of  the  photolytic rate constants  required  for
          the photolysis  reactions  in   the  chemical   kinetic  mechanism.
          These rate constants  are  calculated  from a theoretical  clear-sky
          perspective with options  to attenuate the  values based on observed
          cloud conditions  or measured   solar  radiation.   These  rate  con-
          stants may be generated  for the surface layer or as an integrated
          average through the depth of the mixed layer.

-------
     (3)   Modular Chemical Kinetics - The defaul t chemical kinetic mechanism
          in  the PBM models the reactions of  the  HC-NOX-03 urban photochemi-
          cal  smog system.  It contains 63 reactions and 41  individual chem-
          ical  species  with 8  classes of hydrocarbons.  The  kinetics are
          modular and may be replaced with another mechanism with relatively
          few coding changes required  by  the user.

     (4)   Numerical Solution Scheme  -  A modified  version of the Gear (1971)
          numerical solution technique is used to  solve the coupled differ-
          ential  species  rate equations.  The solution  scheme is very accur-
          ate and  no steady-state  approximations  are needed.

     The  major  assumptions  contained  in   the   PBM   formulation  include:

     (1)   The box volume is well  mixed at all  times  and  no spatial  varia-
          tions of concentration occur within it.

     (2)   Emissions sources are homogeneously distributed  across the surface
          face of  the box volume.

     (3)   Entrainment of  outside air occurs laterally by advective transport
          and vertically  by the rising mixed layer.

     (4)   Molecular and atmospheric  diffusion are neglected.

     (5)   Horizontal and  vertical  wind shear are  neglected.

These assumptions must  be considered before applying the PBM to a particular
situation.  If, for  example,  the  vast majority  of hydrocarbons are emitted
into the  urban atmosphere from a  single point  source located  near an edge
of the domain, assumption (2)  is  probably violated and the model  would not
be appropriate for the  application.

-------
     Care should be  exercised  in  choosing  the  size and  location  of the PBM
modeling domain  for  a given application.   Because the domain is  fixed  in
space, the locations of ambient monitoring stations and  the spatial  distri-
bution of source emissions will aid in choosing the position of the domain.
Major area and line  sources within  the urban area  should  be within the do-
main.  Significant land  areas  without area or  line  sources should  not be
within the domain.   Point sources should  also be included  within the domain
to the extent  that they  are within  an otherwise distributed emissions area
and are  not  isolated outside  of  the  area  of interest.   The  following are
rough guidelines for choosing  the  size of the horizontal side of the domain:

          Small cities  (population 10,000-100,000):     5-15 km
          Medium cities (population 100,000-500,000):   15-30 km
          Large cities  (population >500,000):          30-50 km

The exact size for  a  particular application should be determined more by the
spatial distribution of emissions and  population rather than by the overall
population.  For very large cities distributed  over considerable distances,
the model domain may have to   focus  only  on a  portion  of  the  urban area.
Because the PBM  is  most aptly used in stagnation  conditions, wind  speeds
are not a major  factor  in determining the  domain  size.   The domain that is
finally chosen  should  include  at  ledst one meteorological  and  air quality
monitoring site that is representative of the area  being modeled.  Also,  an
upwind monitoring location outside of  the domain is needed  to provide bound-
ary conditions.

     The PBM is not  applicable to the regional   scale  (500-1000  km)  oxidant
problem.   Considerations of spatial  inhomogeneities, large-scale meteorolog-
ical  processes, and  multi-day  chemistry  that includes  slow reactions pre-
clude use of  the simplistic  modeling framework of the PBM.  Lamb  (1983)
discusses some of the special   needs  in regional  photochemical  modeling and
presents a framework for such  a model.

-------
     Finally,  the PBM provides a measure  of  air  quality averaged over the
entire volume  of the domain.   It does  not show "hotspots"  or single sites
of National  Ambient Air Quality Standards  (NAAQS) exceedance.  However, if
the PBM application  shows  the volume-average  concentration  of  63,  for
instance,  to be in excess  of  the  NAAQS,  use  of a more  sophisticated model
to help identify hotspots  may  be required.

-------
                                 SECTION  2

                      TECHNICAL DESCRIPTION  OF THE  PBM
     The basic  equation  underlying the  PBM  is  the  atmospheric diffusion
equation, simplified  as a result of the  assumptions  listed  in  the  previous
section:
                                      R  (7,.... 7 )                    (I)
                                       1   1        n
where     c"-j    = mean concentration  of species  i within  the  PBM domain,
          U     = mean wind  speed  within the domain,
                                                   i        p
          TJ.j    = source emissions flux (mass  time    length"'1)
                  of species i  into the domain,
          Ri    = rate of production  and/or destruction of species  i
                  from chemical  species,
          x,z,t = length and time  variables.

This equation embodies the principle of conservation of  mass;  it is  solved
numerically within the PBM for the concentrations Cj  as a function  of time.
Hour-averaged concentrations are  then  formed.  This  section  of the  User's
Guide discusses technical  aspects  of this  formulation as  implemented  in  the
PBM system.
                                     10

-------
METEOROLOGY

     The PBM requires values of specific meteorological parameters in order
to solve Equation  (1).   These  include hourly values  of the wind  speed  u,
subhourly values  of the mixing height  growth az/&t  and,  optionally, solar
radiation or  observed  cloud heights and amounts.  Hourly  ambient tempera-
tures may also  be required.  These  parameters  are all  processed  by PBMMET,
the meteorological preprocessor.  Since the solar radiation and temperature
values as well  as the cloud parameters pertain to  the calculation of chemical
reaction rate  constants,  they  will   be  discussed  within the  subsection  on
chemistry.

     Ideally, the winds  input  to  the model should be  averaged  through  the
depth of the mixed layer.  Where such vertically resolved data are available
they should be used.  Otherwise, a  representative  sampling  of surface wind
speeds within  the  PBM domain  will   suffice.  Wind  speeds are needed  within
the PBM  to  help determine  the advective  transport  term   iTaci/ax,  pro-
viding a  horizontal  dilution  rate  of material  within  the  box  volume  and
entrainment from the upwind side.   As mentioned  previously,  the PBM is most
applicable under  stagnation conditions  where  the wind  speeds   are  light
(generally under 2 ms~l) and directions are variable.  Winds with more per-
sistent directions may also be used  in the PBM,  although the area of great-
est interest  for photochemical  pollutant species  may  well   be downwind  of
the box volume in this case.

     Concentration predictions from the PBM are sensitive to changes in  the
volume of the  modeling domain.   It  is  therefore important  to  accurately
specify the  growth  rate  of   the  mixing  height, az/st,  since   this  term
controls the vertical dilution and  entrainment.   Historically it  has  been
frequent practice to linearly  interpolate  between the  mixing height deter-
mined from a  morning temperature  sounding  and  an afternoon  mixing  height
determined from  a  combination  of sounding  measurements and  principles  of
atmospheric thermodynamics.   The  problem  with  this  method  is  that  the
linear interpolation tends to  overestimate the depth of the mixed  layer  at
                                     11

-------
early times  and  to  underestimate  later.   This  error  in  the  mixed  layer
depth, and  hence  in  az/at,  can  introduce  serious errors  in  the  model
predictions of pollutant species concentrations.

      In an effort to produce a more realistic interpolation between morning
minimum and afternoon maximum mixed layer depths, the following characteris-
tic curve was developed along the lines of actual observed  growth  rates in
clear sky, light wind conditions.   If  G represents  the growth  of the mixed
layer (afternoon maximum depth  minus morning minimum depth),  and DL repre-
sents the day  length or  length of  time  between  sunrise  and sunset,  the
following points are postulated:

          Z(SR)=HMIN0
          Z(SR+0.07DL)=HMIN0 + 0.02G
          Z(SR+0.14DL)=HMIN0 + 0.10G                                   (2)
          Z(SR+0.33DL)=HMIN0 + 0.58G
          Z(SR+0.50DL)=HMIN0 + 0.85G
          Z(SR+0.70DL)=HMAX

where Z is the mixed layer depth, HMIN0 and HMAX  are  the morning minimum and
afternoon maximum depths,  and SR is the time of  sunrise.   These node points
represent percentages  of  the  total  growth  occurring  within  corresponding
percentages  of elapsed daylight  time.  Intermediate depths are interpolated
by cubic  splines as often as every  10 minutes for frequent updates within
the PBM.   This  produces  smooth  variations  in az/at during the period
of fastest  growth  in  the mixed  layer depth.  Beyond  this time  the  following
points  are  postulated:

          Z(SR+0.90DL)=HMAX
          Z(SS)=HMIN0+0.50G                                             (3)
          Z(SS+0.50NL)=HMIN!

where HMINj  is the following morning minimum depth, SS is  the time of sunset,
                                      12

-------
and NL is the length of time between sunset and the following  sunrise.   The
specification of these points  accounts  for the  rapid  drop in mixed  layer
depth as the surface layer becomes decoupled from the layer aloft when  sur-
face stabilities increase  near sunset.   Interpolation  between  the  points
shown by Equation  set  (3)  is linear.   Figure 2  shows the  pattern  of  mixed
layer growth (until time SS taken from Equation sets (2)  and (3)) occurring
during a typical PBM simulation period.   Mixing  depths and times have  been
normalized to HMAX and DL, respectively.

     Alternatively, the PBM  user may directly   set  up  mixed  layer  height
values for input to  the  PBM at subhourly  intervals.  Linear  interpolation
will be performed between input values if needed.

CHEMISTRY

     The PBM contains a 63-step chemical  kinetic mechanism,  shown  in Table 1,
developed by Dr. Kenneth Demerjian of EPA.   The reactions include 37 reactive
species and 8 hydrocarbon  clashes.   In_Equation  (1), the term  representing
the chemical  interactions, Ri(cj,	,cn),  implies that the rate  of change
of species i  is  not only dependent upon the concentration  of  species  i  but
also upon the concentrations of n other  species.   In this  way  the reaction
set is coupled between  species.  Solution of the resulting set of  37 nonlin-
ear differential  equations is performed numerically  by  finite  differences.

     Most chemical  kinetic mechanisms  that simulate urban  photochemical  smog
treat the relevant  inorganic  chemical reactions similarly.   Differences bet-
ween the mechanisms occur most often in  the handling of  the organic species
chemistry where  hundreds of different reactive  hydrocarbon  compounds have  a
role in the photochemical  cycle.   Limiting the  number of  these  compounds  in
a kinetic  mechanism  requires  the  use of assumptions  and  approximations.
The Demerjian mechanism uses the technique  of generalized  species lumping,
in which an entire  group of  compounds is represented by a  generalized  spe-
cies, the chemistry  of which reflects the  common  features of that entire
group.   The rate constants for reactions  that include these lumped groups, or
                                     13

-------
              1.00
                          0.2
0.4        0.6

   (T-T0)/DL
0.8
1.0
Figure 2.  Normalized  mixing height growth curve.  TQ,  ZQ  represents the
           time  and mixing height at sunrise.  DL, G  represents the time
           between sunrise and sunset and the total mixing height growth.
                                     14

-------
TABLE 1. DEMERJIAN GENERALIZED  CHEMICAL KINETIC MECHANISM.
REACTION
NUMBER

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43



N02 -
0
03 -
03 -
03 -
01D -
01D -
N03 -
N03 -
N205
N205 J
HONO -
HO -
H02 -
H02 H
H02 -
H04N
HO H
HO -
HO -
HO H
H02 -
HO H
H02 -
H202 H
ETH H
ETH -
OLE H
OLE H
OLE H
PAR H
FORM H
FORM H
FORM H
R02 H
RO H
ALD H
ALD H
FR02 H
FRO H
R102 4
PAN
RO 4



*- hv
1-02 + M
i- NO
i- N02
i- hv
^ M
t- H20
i- NO
t- N02

i- H20
i- hv
i- CO
^ N02
H NO
t- N02 + M

H HONO
H N02 + M
i- NO + M
H HN03
«• 03
i- 03
H H02
H hv
H 03
i- HO
H 0
H 03
H HO
H HO
H hv
^ hv
- HO
H NO
- 02
H hv
- HO
- NO
- 02
- N02

- N02
REACTION


	 > NO -
	 > 03 -
	 > N02 H
	 > N03 -
	 > 01D ^
	 > Q ,
	 > 2. OOHO
	 > 2.00N02
	 > N205
	 > N03 H
	 > 2.00HN03
	 > HO -
	 > H02 H
	 > HONO -
	 > HO H
	 > H04N -
	 > H02 H
	 > N02 H
	 > HN03 H
	 > HONO H
	 > H20 H
	 > HO H
	 > H02 H
	 > H202 H
	 > 2. OOHO
	 > 0.40R02 H
	 > FR02 H
	 > R02 H
	 > 0.75R02 H
	 > R02 H
	 > R02
	 > CO
	 > 2.00H02 i
	 > H02 H
	 > RO H
	 > 0.75ALD H
	 > R02 H
	 > R102 4
	 > FRO H
	 > FORM 4
	 > PAN
	 > R102 4
	 > RN03



H 0
i- M
i- 02
i- 02
H 02
i- M



i- N02

i- NO
H C02
i- 02
H N02
H M
H N02
H H20
i- M
i- M
H N03
H 2.0002
H 02
H 02

H FORM + 0.10H02
i- FORM
H ALD + H02
H 0.75ALD + 0.40H02
H 0.75ALD + 0.25FORM


CO
H20 + CO
H N02
H02 + 0.25FORM
H H02 + CO
H20
H N02
H02

N02

RATE
CONSTANT
(Units3)
4.80E-01b»d
2.25E-05C
2.68E+01
4.76E-02
1.96E-03b«d
4.23E+04
3.40E+05
2.96E+04
1.78E+03
3.11E+OOb
1.92E-05
9.58E-02b«d
4.14E+02
4.40E+00
1.22E+04
1.52E-03C
3.26E+OOb
9.75E+03
1.43E-02C
7.35E-03C
1.97E+02
2.96E+00
1.01E+02
3.73E+03
4.21E-04b>d
2.50E-03
1.20E+04
5.10E+03
9.50E-02
5.50E+04
5.00E+03
2.36E-.3b>d
1.62E-03b«d
1.60E+04
1.10E+04
8.99E-01
3.79E-04M
2.40E+04
1.10E+04
1.08E+00
8.87E+03
1.35E-01b
l.OOE+02
                      (continued)
                          15

-------
TABLE 1. (CONTINUED)
REACTION
NUMBER





















a
b
c
d



44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
Rate
Units
Units

R02 +
R102 +
TOL +
ARO +
RT02 +
RTO +
RX02 +
RXO +
DCB1 +
DCB1 +
DCB1 +
DCB2 +
DCB2 +
DCB2 +
RT02 +
RX02 +
R102 +
OLE +
NMHC
NONR
constant
of rate
of rate
REACTION

03 	 >
NO 	 >
HO 	 >
HO 	 >
NO 	 >
02 	 >
NO 	 >
02 	 >
hv 	 > 2
hv 	 > 0
HO 	 >
hv 	 >
hv 	 > 0
HO 	 >
03 	 >
03 	 >
03 	 >
03 	 >

__._>
units are ppm~l min~l
constant are min~l
constant are pprrr2 mi
RATE
CONSTAOT

RO
R02
RT02
RX02
RTO
DCB1
RXO
DCB2
.OOCO
.20FORM
H02
R102
.50ALD
R102
RTO
RXO
R02
COOH


unless

n-1
Photolysis rate constant - Value shown is
a sol
1 km
ar zenith angle of 40 degrees,

+ 2
+
+
+
+
+
+
+
+ 2
+ 1
+ 2
+
+ 0
+
+ 2
+ 2
+ 2
+



.0002
N02
ALD + DCB1
ALD + DCB1
N02
H02 + CO
N02
H02 + CO
.OOH02
.80CO
.OOCO
H02 + 2. OOCO
.50FORM + 0.50FR02
CO
.0002
.0002
.0002
ALD



2
2
8
3
1
8
1
8
1
1
1
4
4
2
2
2
2
1
0
0
(Units3)
.OOE+00
.07E+04
.70E+03
.40E+04
.10E+04
.87E-01
.10E+04
.87E-01
.92E-03b
.92E-03b
.70E+04
.56E-03b









,d
,d

,d
.56E-03b»d
.56E+04
.OOE+00
.OOE+00
.OOE+00
.50E-03
.OOE+OOb
.OOE+OOb







otherwise noted


for


clear-sky conditions,









and integrated through a
deep mixed layer
          16

-------
reactivity classes,  should be calculated as averages of the rate constants
for the reactions that  involve  the individual compounds  within the given
reactivity class.

     An earlier version  of the  mechanism  used  in  the  PBM is described  in
McRae et al. (1983).  This earlier version and the current version  include
the lumped hydrocarbon classes of  non-reactives, olefins, paraffins, alde-
hydes, and aromatics.   In the current version, however,  several species  have
been separated from  these generalized classes to be  treated explicitly with-
in the mechanism  either because of  significant  reactivity differences  or
product distributions different  from  the mainstream of  the  class.  These
species include ethylene  (separated  from the olefins), toluene  (separated
from the aromatics), and  formaldehyde  (separated  from  the aldehydes).   In
addition, the  photolysis  of  the  dicarbonyls,  predominantly glyoxal  and
methylglyoxal, was  included  in   the  current  version.    Separate reaction
pathways for the new species  were included  in  the mechanism.  Reaction  rate
constants used are current literature values,  and where ambient  temperature
changes may significantly affect these values the full temperature-dependent
expressions are used to compute  them.

     Predicted concentrations of NMHC (ppmC) can not be  simply  formed  from
the sum of the  predictions of the  concentrations  of the  individual   hydro-
carbon classes (ppm).  Therefore,  the  concentrations  of ambient NMHC  pro-
duced by the PBM using the Demerjian  kinetic mechanism are estimates based
on emissions,  transport  and  dilution.    Predicted  NMHC  concentrations are
therefore only approximations.   They  should be most accurate when emissions
and dilution are  dominant processes,   such  as in  the  first few  hours  of
simulation, or when  transport is dominant.

     The chemical  kinetic  mechanism requires that the photolytic rate  con-
stants for  N02,   03—>  0('D),  HONO,   H202,  formaldehyde  (into molecular
products), formaldehyde (into  radical products), acetaldehyde (into  radical
products), and the dicarbonyl species  glyoxal  and  methylglyoxal be  speci-
                                     17

-------
fied.  These rate constants correspond to reactions 1,  5,  12,  25,  32, 33,
37, 52,  53,  55, and  56,  respectively,  of  the default  kinetic mechanism
(Table 1).  Two photolysis reactions  for  each of the dicarbonyl  species are
shown.  The  photolytic  rate  constants are  directly  proportional   to the
amount of  solar  radiation received and,  thus,  vary over  a  diurnal   cycle
which changes  with  season and geographical  location.   While clear-sky and
totally overcast days show  smoothly  varying functions of solar radiation,
partly cloudy days  are often characterized by more rapid fluctuations. Be-
cause the entire reaction mechanism is perturbed by the changes in the  photo-
lytic rate  constants  they are  frequently updated  during model   simulation.

     There are significant vertical variations  in  the  values  of  some  of the
photolytic rate constants  within the lowest 1-2 km of the atmosphere.   A pro-
blem arises as  to  the choice  of a vertical  level  for values of the  photo-
lytic rate constants because the PBM  does not permit vertical resolution  in
its  structure.  The meteorological preprocessor,  PBMMET, provides the user
with a choice  of surface-level rate  constants  or rate constants averaged
through the depth of the mixed layer  at any  point  in time.  These two meth-
ods  serve as lower  and upper bounds on the probable  value of  the photolytic
rate constants.

     The rates  at  which a particular  species photolyzes are  dependent upon
the  particular wavelength  band of radiation the species is sensitive  to, the
amount of radiation received within this band, the efficiency with which the
species absorbs the radiation, and the yield of  product  species  per  unit  of
absorbed radiation.  Demerjian et al. (1980)  discuss  the theoretical  consid-
erations involved in calculating photolytic  rate constants  for many  species
of interest to  air pollution analysts and tabulate values of the rate con-
stants over a  range of zenith angles  and vertical  levels for  clear-sky con-
ditions.  PBMMET uses these values, with some updates  since the  time  of the
article's publication, to  generate  surface-level  or layer-averaged  values
of photolytic  rate constants.

      In  real atmospheric situations,  conditions often vary from clear skies.
The  clear  sky  theoretical  rate constants may be  reduced by  an  attenuation
                                     18

-------
 factor  to  account  for  the  presence  of clouds or other  obscuring phenomena.
 This  factor may be determined from measured values of solar radiation,  either
 in  the  ultraviolet or  total  solar  bands,  or from cloud  cover and  height
 observations.  For the case  of measured  radiation, the attenuation  factor
 is  formed  from a ratio  of  the empirically determined surface layer value of
 the N02  photolysis  rate  constant   (from   radiation  measurements)  to the
 clear-sky  theoretically determined  value  of the  same  parameter.   For the
 case  of cloud  cover  observations,  the method  of  Jones et  al. (1981) was
 used  to calculate attenuation factors.  These authors calculated the attenu-
 ation  factors corresponding to  various cloud amounts and  heights (commonly
 reported  from  National  Weather  Service  (NWS)  observations)  from empirical
 relationships based on  measured  N02 photolysis data.

      Many  of the remaining  non-photolytic reactions in  the chemical kinetic
 mechanism  have rate constant values  that are sensitive to  temperature.  When
 available, hourly ambient temperatures may be input to the  PBM to adjust the
 temperature-dependent  rate  constants.  This is done once  for  each  hour of
 simulation for  each such  reaction.   In the  absence  of input  temperatures
 all temperature-dependent  rate  constants are calculated for 298°K (  ~77°F).

 AIR QUALITY AND EMISSIONS

      Air quality observations are required to compute values for certain
 c-j's  in  Equation  (1).   In  particular,  initial  conditions are  needed for
 the ac-j/at term, lateral inflow boundary  conditions for acT-j/ax, and  bound-
 ary conditions  at  the top  of  the   model  domain   for  ac-j/az.   Also,  air
 quality observations may be used to verify the results of the PBM simulation.

      It is important  to attempt to  specify  the  initial species concentra-
 tions as accurately as  possible because they determine the  amount  of mass
with which the reactive system  begins the  simulation.   Until  the emissions
 terms have introduced  sufficient mass into the system the simulation can be
dominated by  the   initial   condition  specifications.    At least  one,  and
preferably several, air quality monitoring  stations  should  be  within the
                                     19

-------
bounds of the model domain.  Their average should provide a representative
sampling of  conditions  within  the area being modeled.   Initial conditions
existing at model  simulation  starttime  (0500h,  LSI)  must be specified  for
CO, NO, NQ2, and NMHC.   The intermediate and  termination  species concentra-
tions need not be specified.

     A critical element in  specifying initial  conditions  is apportioning  the
hydrocarbon concentration among the various organic reactivity classes.   For
the default  chemical kinetic mechanism  these  include  non-reactives  (NONR),
ethylene (ETH), olefins or all  alkenes  except ethylene  (OLE),  paraffins or
all alkanes  other than methane (PAR), formaldehyde (FORM), all  other  alde-
hyde species  (ALD),  toluene  (TOL), and  all  other aromatic  species  (ARO).
The preferred method for determining this apportionment  is  from a detailed
analysis of  a  gas chromatograph-mass  spectrometer  (GC/MS)  profile of  the
particular organic compounds  and their fractional  weights within a captured
air sample  taken  in the urban  area modeled  during the  period 0600-0900h,
LST.  These  compounds  and  their  weights  are  then assigned  to the  various
reactivity classes; sums of each class are then  calculated and  proportional
splitting factors  are  determined.   McRae et al .  (1983)  provide a detailed
example of  how this  apportionment is done using  a detailed GC/MS analysis
from a  smog  chamber air sample and 6 different chemical  kinetic mechanisms.
Alternatively, an  option  is  available  to the user of  utilizing the  urban
splitting factors developed  by the authors for  application  of the PBM to
St. Louis.   These factors are presented  in Section 4 of the user's guide  and
are applied  to the measured NMHC  initial condition.  The risk  in using  these
factors is  that the relative  weighting of the  reactivity  classes in  the
user's  area  of application may be different from those in St.   Louis.   This
is especially  true for cities where the relative distribution of mobile  and
stationary  sources differs appreciably from St.  Louis.

     Hourly  values  of  upwind  boundary  species  concentrations  are  also
required for each hour  of  simulation.   At  least  one  monitoring  station
should  be available for determining boundary concentrations  of CO,  NO, N02,
NMHC,  and 03.  Boundary concentrations  for the speciated hydrocarbon classes
                                     20

-------
are also  required.   As  in  the case  of  initial  conditions,  the  preferred
method for  determining the  splits  between these classes  is from  a  GC/MS
analysis of  upwind  sampled  air.   Alternatively,  the  same  splitting factors
developed for the initial conditions may be applied to the boundary concen-
trations.  The  inherent  problem  in  this  approach  is that the  reactive
splits of the more aged air moving into the urban area at the upwind bound-
ary may  be  different  from  those  representing urban  air  laden with  fresh
reactive organic  emissions.   In  the  absence  of any analyzed  samples  the
default  factors for  St.  Louis  may be  used with the  caution expressed above
for default  initial  conditions.  The PBM  contains  an option  to  calculate
the upwind 03 concentration from the given upwind NO and N02 concentrations
and photostationary  state assumptions.   This  is  advisable  when  upwind  03
measurements are not available, but NO and N0£ are.   Where upwind  03 obser-
vations  exist, they  should  be  used.  The relative  importance  of boundary
conditions to the air  quality simulation increases as wind speed increases.

     In  addition to lateral  boundary conditions,  hourly boundary concentra-
tions at the top of the model domain may be input.   If vertical  profiles of
species concentrations exist for the urban  area, the top boundary concentra-
tions may  be determined  from  them.  Without such  profiles,  tropospheric
background concentrations may  be  assumed.   Frequently,  there is a signifi-
cant concentration of 03 aloft that is entrained into the rising mixing  layer
during the growth period.  A technique is  presented in Section  3  for  esti-
mating the 03 concentration  aloft at  the  top  of  the modeling domain in  the
absence of measured 03 profiles.

     Optionally, hourly concentrations of measured  species  within  the  PBM
domain may be specified  for comparison  with model  predictions.   These  ob-
served concentrations are output by the PBM on time series  plots and written
off to disk/tape  storage for  later  use  in statistical  analysis  of  model
results.   If desired, splitting factors for the observed hydrocarbon species
may be specified  here also, or  the default  factors can be used.   Preparation
of all  air quality data for  the PBM  is handled by the  air  quality  and  emis-
sions preprocessor,  PBMAQE.
                                     21

-------
     Source emissions are  also prepared by PBMAQE for input to the PBM.  For
primary pollutant  species i,  source emissions  enter  the  model  formula-
tion shown in Equation (1) through the flux  term Q-j/z.

     The spatial  and  temporal variation  in  primary pollutant  sources is a
major influence  for  air  pollutant patterns  in a region.  Temporal  resolu-
tion of sources  is  an important parameter within  the PBM;  spatial  resolu-
tion is not of concern because  of the assumption of spatial  homogeneity of
sources.  The PBM accepts hourly  source emission  rates  that  encompass the
sum of all  sources  within the modeling domain.   In reality,  emissions ori-
ginate from  one  of  three distinct  types of source configurations:  area,
line, or  point.    Although line  sources,  principally   roadways,  are  not
treated explictly by  the  PBM,  they represent a major portion  of the total
emissions of primary  reactive  species emanating  from  an urban  area.  The
temporal resolution  of  the line  sources  is apt to contain more structure
than that of the other source types because of a twin-peaked  diurnal  traffic
pattern.  Some knowledge  of  this  pattern for a potential modeling  site is
essential in order to form a representative  temporal emissions pattern from
the mobile  sources.   Point sources are  not treated separately by the PBM.
Total hourly emission rates from  all  point sources are calculated and added
to the  hourly  rates from area  and line  sources to  form  a single emissions
rate for each hour  for each primary  species.

     The PBM  requires  partitioning   of   nitrogen  oxides  (NOX)   and  total
hydrocarbon  (THC) emissions  into  their  respective  chemical  components  for
the default  chemical  kinetic mechanism.   Source emissions  of NOX are sub-
divided between  the constituent species  NO and NC>2.  Estimates  of  N02/NOX in
auto exhaust tailpipe emissions  range  from 3 to  5%.   However,  there is  a
rapid period of  thermal  oxidation  of  NO to N02 due  to Reaction  (4) occurring
in the  early stages of exhaust dilution.

          2NO+02 ->  2N02                                                (4)
                                     22

-------
The  implicit consideration of this process in the model leads to the estimate
of N02/NOX » IQ%  for primary emissions of NOX.

     Hydrocarbon  emissions are  generally reported  as THC and must be distri-
buted among the  reactive  organic  classes required  by the generalized kinetic
mechanism.  This  is accomplished through an approach similar to that outlined
by Bucon et al.  (1978),  in which distributions are derived based on hydrocarbon
composition analysis by source emissions processes.  The  splits  between the
various hydrocarbon  classes:   NONR,  ETH,  OLE,  PAR, FORM,  ALD, ARO, and TOL
will vary with  the distribution of source types in  a  given modeling domain.
A concentration  of petroleum  refineries and  storage tank  facilities  in  a
particular area,  for  instance, would  cause  the hydrocarbon  distribution to
differ from  that  found in  a  non-industrial  metropolitan  area  with  heavy
automobile traffic.

     Emission rates are typically  reported  as mass of material within  a set
time interval, such as  kg h-1.  PBMAQE accepts emissions in  these units for the
species CO,  NOX,  and THC.   These  emission  rates  along  with  the  horizontal
size of the  model domain, ambient  temperature,  and  molecular weight  of the
emitted species  allow  PBMAQE  to compute corresponding volumetric  flux rates
for the PBM.  Emission  rates  of the  reactive organic classes are reported as
moles/hr, according to  the procedure of Bucon et al. (1978).

NUMERICAL SOLUTION

     Each reactive species included in the chemical  kinetic mechanism  is re-
presented in the  model   by  a differential  equation  such as Equation  (1).  The
equilibrium time  constants among the various reactions can  vary by  orders of
magnitude; this  variation  makes the  system  of  equations  "stiff" and  diffi-
cult to solve by  conventional  numerical  techniques  used  for ordinary differ-
ential  equations.  The  technique  chosen  for  the PBM  is  a modified version
of Gear's  method  (1971),  a  variable-order  method   based  on   a   backward
differentiation multistep formula.   Because  the  chemistry has the  most  strin-
gent step size  requirements  of any of the components  in the PBM, it  is  the

                                      23

-------
rate-controlling step for the entire model.   The  Gear routine begins with  a
very small  time  step and  subsequently adjusts the  step  size  upward while
concurrently seeking to maintain  the sol ution within all  specified  tolerances.
Concentrations of all  simulated  species are computed  in  this manner.   Steady-
state approximations are  not invoked  here,  as  the  efficiency of  the  numerical
solution obviates the  need for  such   computationally time saving  measures.
Moreover, such  approximations may  introduce large numerical  errors  into  the
solution (Farrow and Edelson,  1974).
                                      24

-------
                                 SECTION 3

                     TECHNICAL GUIDANCE FOR INPUT  DATA
     Section 4 of this user's guide provides  a detailed description  of the
structure and format of  the  data  needed  to run the PBM and  its  preproces-
sors.  The identification of  many  of the data  items there will be  sufficient
description for  users  to  correctly  choose  values.   However,an  expanded
description, with guidance for making decisions on values  for the  data,  is
necessary for some  of the input  data  items.   This section  provides  these
descriptions and  guidance where  necessary.   Unless  otherwise  indicated,
values for data  input items  should be  volume  averaged  over the PBM domain.

METEOROLOGICAL DATA

Mixing Heights

     The meteorological  preprocessor, PBMMET,  offers  the  user several  op-
tions for choosing  mixing height  values to  be input  to the PBM.  The major
choice is between direct  specification of the mixing  heights or  interpola-
tion between  the morning  minimum and  afternoon  maximum  heights  via  the
characteristic curve method.   Where detailed vertical  temperature soundings
are available more  frequently than  the usual  twice daily  NWS  profile,  the
user may be  able to accurately  determine  the temporal variation of  mixing
heights.  When this  is  the case,  the direct  input method  should be  chosen
with an input time  increment as  small as possible,  but no  larger than  60
minutes.  The characteristic  curve method   should  be  used  in  other  situa-
tions.  The morning  minimum  mixing height  (and the next  morning's  minimum)
can usually be determined  from the 122  sounding at  the closest NWS  rawinsonde
location.   If this location  is not representative  of  the  urban terrain and
                                     25

-------
displays a surface-based temperature inversion, a minimum default  value of
100 m above  ground  level  (agl)  for  0500h,  LSI  should be input  to account
for the  urban  influence.   In  no case should  a  specified  or  interpolated
mixing height value be  less  than 100 m, agl.  The  afternoon  mixing height
depth may be  determined  either from the OOZ NWS sounding or  from the maximum
afternoon surface temperature  and  the  morning sounding  (Holzworth,  1972).
The maximum  specified mixing  height  should  not exceed 2000 m,  agl.   Daily
minimum and  maximum mixed  layer depths  for  NWS  rawinsonde sites  are also
available from the NCC.

Photolytic Rate Constants

     A number of choices must  be made  concerning the  calculation method of
the photolytic rate constants.   The  first is whether  to use  surface-based
or mixed-layer  average   rate   constants.   This  is  an  important  decision
because there can  be  substantial vertical  variation  in the values  of the
photolytic rate  constants  in  the  lowest  1-2 km  of  the  atmosphere;  PBM
results for  03 are sensitive to  these  rate constants.  For a  single  simul-
ation, the layer-average method should  be used to produce an  upper  bound on
model results.   However,  if  resources  permit,  a  second  simulation  using
surface-based rate constants may  be conducted in order  to determine the lower
bound, and hence the  probable  range, of predicted concentrations  based on
the expected  variations  in the photolytic rate constant values.

     A choice of clear-sky or  attenuated photolytic rate constants is also
available.   In the absence of sufficient observations  of solar radiation or
cloud amounts and  heights,  the  clear-sky  method  should  be chosen.   This
method is  also  most  applicable  for  determining the  maximum potential  03
generated by the given emissions and  ventilation  conditions  within  an urban
area.  If  attenuated  rate constants are desired,  the attenuation  factors
may be  determined  based   on   continuously  monitored  UV  solar  radiation
(wavelengths less than  3850  A),  continuously monitored TSR, or  hourly NCC
cloud layer  reports   of  amount  and  height.   When   the   radiation  data
are available, they  should  be  specified  in  units of langleys min"1, at
                                     26

-------
intervals as small as  possible,  but not less than  10  min  or more than  60
min.  A value of  10  min  is recommended.  Also, if mixing heights or  solar
radiation values are directly input to PBMMET, the time increment at  which
these values are  specified  should  not  be less than the time  increment  for
outputs from PBMMET.

AIR QUALITY AND EMISSIONS DATA

Speciation Factors for Ambient NMHC

     Initial condition and,  optionally,  boundary  condition  and  observed
values of  NMHC  concentrations must be subdivided  into 8 hydrocarbon  reac-
tivity classes.  The air quality and emissions preprocessor,  PBMAQE,  allows
the user to specify  the  factors  with  which  to perform  this  operation.  The
specific reactivity  classes include NONR,  ETH,  OLE,  PAR,  FORM,  ALD, ARO,
and TOL.

     Laboratory analysis of captured ambient air samples can  help determine
the splitting factors.  A detailed example of this procedure is illustrated
in McRae  et al. (1983)  for  an  earlier version of  the  Demerjian (default)
chemical kinetic mechanism  reactivity  classes.  The current  version  of the
mechanism  has  similar classes,  except that  ethylene  is  split  from  other
olefins, formaldehyde  is  split from other aldehydes, and toluene is  split
from other aromatics.   This  modification is easily incorporated  into  the
procedure  illustrated  in the  McRae reference.

     If detailed analyses of ambient air  samples are not available, the user
has the  option to  choose  the  default values  provided  by  PBMAQE.   These
values were determined  for the PBM application to  the  St.  Louis, MO  area.
They are presented below in Equation set (5).
                                     27

-------
NONR
ETH
OLE
PAR
FORM
ALD
ARO
TOL
(ppm)
(ppm)
(ppm)
(ppm)
(ppm)
(ppm)
(ppm)
(ppm)
= 0
= 0
= 0
= 0
= 0
= 0
= 0
= 0
.0440
.0263
.0394
.0786
.0608
.0202
.0149
.0099
NMHC
NMHC
NMHC
NMHC
NMHC
NMHC
NMHC
NMHC
(ppmC)
(ppmC)
(ppmC)
(ppmC)
(ppmC)
(ppmC)
(ppmC)
(ppmC)
                                                                       (5)
In this set, ethylene is represented as 40% of total  olefins,  formaldehyde
as 75%  of total   aldehydes,  and toluene  as  40%  of total aromatics.   The
greater the source emissions distribution  for  hydrocarbons differs from the
St. Louis  case,   the less  appropriate  these default  factors  will   be.

Boundary Concentration Options

     Typically, values  of  lateral  unwind  boundary  concentration0 will  be
specified by the user at hour intervals based  on  observations from at least
one ambient monitoring  station  upwind  of  the  PBM domain.   If it is thought
that the contribution to the local  pollution burden is  minimal  from upwind
transported ozone and precursors,  the  user has   the  option  of choosing  a
relatively clean tropospheric  profile  for default values of lateral boundary
concentrations.  These values  are: CO = 0.10 ppm,  NO = 0.001 ppm, N02 = 0.002
ppm, NMHC = 0.05 ppm, and 03  =  0.03 ppm.  These default values  should  not,
however, be used  as a substitute for knowledge about inflow boundary concen-
trations.

     Measured boundary  concentrations  at  the  top of  the  model domain  are
generally not  commonly  available to the  user.   Without  such  measurements
the user has the option  in  PBMAQE to  choose an alternative method  of speci-
fying the top boundary condition for 03.  This  method  involves averaging the
values of the lateral upwind boundary concentrations for 03 specified  during
the hours of 0900-1000 and 1000-1100 L.S.T. and using the result for the top
boundary concentration.   It is presumed that 03  in upper air  layers will  be

                                     28

-------
mixed to the  surface  after  the  morning low-level  temperature inversion has
eroded and broken; the concentration detected by upwind surface monitors at
that time should  be  indicative  of the concentration aloft.  This method is
applied only for 03 and not for precursor species, which are not considered
at the top boundary.

Source Emissions

     At the user's option, all  source  emissions may  or may not be included
in a  PBM  simulation.    If  source  emissions  are  included,  point  source
emissions may or may not  be  specified.  If source emissions are specified,
the preprocessor allows input  in  units of kg h"1  for  CO,  NOX,  and THC and
moles h-1  for  the hydrocarbon classes  HCO  (NONR),  HC1 (ETH and  OLE), HC2
(PAR), HC3  (FORM  and ALD),  and  HC4 (ARO  and TOL).   These units  are  con-
verted to ppm-m min"1  for output to the PBM.   Alternatively,  the  user may
specify emissions directly to PBMAQE in these final units and no conversions
will be performed.

     The source emission inputs should be resolved to hourly rates in order
to generate  representative   hourly   average  concentration  estimates  from
the PBM.  Quite often, only a monthly or annual  emissions rate is available
for the various  source configurations.  In  the  absence of any  other  data
that might  aid  in  temporally  distributing  these  emissions,  the  area and
point source emission  rates can  be subdivided  equally into hourly  rates.
For line sources however, the total  daily emissions, where possible,  should
be distributed  according  to  a  weekday/weekend  hourly   traffic  pattern.

     Emission splits of organic compounds  in the  above hydrocarbon classes
for most  residential,  commercial,  and industrial processes  are  shown  in
Bucon et al.  (1978).  They  must be specified to  PBMAQE  as total  moles h-1
(or ppm-m min"1) of  HCO,  HC1,  HC2,  HC3,  and  HC4.   The  preprocessor creates
the adjusted reactivity categories for the  source  emissions terms output to
the PBM.  HCO becomes NONR, HC1 becomes  ETH  and  OLE according  to a 40%/60%
split (Q%/10Q%  for  point  sources),  HC2 becomes PAR,  HC3  becomes  FORM and
                                     29

-------
ALD according to a  75%/25%  split  (8Q%/20% for point sources), and  HC4  be-
comes ARO and TOL according to a 60%/40% split (SQ%/5Q% for  point sources).
These splits are estimations based on work done with the St.   Louis Regional
Air Pollution Study emissions inventory.

     Additionally,  users may specify the ratio,  N02/NOX,  in  area  source  em-
issions and point  source  emissions  and  the ratio, CH4/THC, in area source
emissions and point  source  emissions.   Default values  may  also  be  used
instead.  These  values  are  0.10,  0.10,  0.00,  and  0.06,   respectively.

     If emissions are  specified, PBMAQE  expects hourly emissions fluxes in
the 8 categories: CO, NOX, THC, HCO, HC1, HC2, HC3, and HC4 for the combined
area and line sources and also, optionally, for  the combined  point sources.

SIMULATION CONTROL DATA

Simulati on Op tions

     An array of options  is available  to control  various aspects of a  PBM
simulation.  Some of the options are self-evident and  need no further discus-
sion.  Options requiring less obvious  choices are  discussed  below.

     Option 5:  Changing number of simulation hours.

     The default period of  simulation has  been designed  to  start near sun-
     rise and end  in the  late  afternoon/early evening  period,  after the 03
     maximum concentration  has typically  been  reached.  At the  user's  op-
     tion, the period  of simulation may be specified as  longer  than  the
     default, but not  to  exceed  18  hours.  Appropriate  input data  must be
     specified for  the additional  time  period.   This  option  may  also  be
     used to shorten the  simulation period.  For  example,  if an  input file
     exists with 13  hours of data  but  the user desires to end  simulation
     after 10 hours, Option 5 is invoked and the number of hours  of simula-
     tion is specified  as 13 with the ending time  specified  as 600 minutes.
     Simulation  start time is fixed  at 0500h, LST.
                                       30

-------
Option 6:  Changing numerical  integration  tolerance  parameter.

The numerical  integration routine that solves  the  species  equations  in
the PBM requires a tolerance parameter within which  the  solution  must
converge.  An allowable error of 1% has been  specified  as the  default
(.01).  Occasionally, this value will  not  be sufficient  for a particu-
lar simulation and the  numerical  solution routine will  not converge,
causing the simulation to consume inordinate amounts of time.   To guard
against such instances, a maximum time  limit (e.g., 2 minutes, for  a
machine comparable to the UNIVAC 1100) should be specified  at execution
time.  In a non-convergence  situation,  the simulation can usually  be
made to proceed by invoking Option 6  and raising the tolerance  parame-
ter to a value in the range of .02-.05.  The larger the value, however,
the greater is the amount of  numerical  error that will  be allowed  to
propagate in the solution.

Option 8:  Reading hourly ambient temperatures.

When hourly ambient  temperatures are  not  specified,  the  temperature-
dependent rate constants are calculated using  a default  temperature  of
298°K(
-------
     Option 10:   Specified  emissions.

     With the exception of special cases or  sensitivity studies, this option
     (explicitly specifying  emissions)  will always be invoked.

Domain Size

     The length of a  horizonal side of the fixed model  domain should  be cho-
sen such that the majority of the major  area and line source emissions lie
within the model  domain.   Further guidance  in  choosing the proper domain
size is given in  the  discussion  of  features  and limitations in Section  1.
                                     32

-------
                                 SECTION  4

                        COMPUTER ASPECTS  OF THE PBM

SYSTEM OVERVIEW

     The PBM system consists of the main  simulation model  and  two data pre-
processors as depicted  in  Figure  3.   The preprocessors, PBMMET  and PBMAQE,
must be executed  before the  PBM.   Input data for  all components  of the
system are recorded on  cards  or card-images.   Device numbers for the card
reader and printer are  assumed  to  be 5  and 6, respectively.  The user has
the option of  reading  portions  of the input  card-image data from disk or
tape devices.  Output card-image data  may  also  be stored  on  disk or  tape.

     The programming language used  throughout the  system  is  FORTRAN.  The
subroutine structures of PBMMET and  the  PBM  are  shown in  Figures 4 and 5,
respectively.  Brief descriptions of  the  main programs and  their  subroutines
are given below.  Definitions of variables and array names  are  provided in
glossaries within most main programs and  subroutines.

PBMMET - Main  program:   reads and analyzes control   information, reads re-
         maining input parameters, processes  mixing  height and solar  radia-
         tion data, calculates  photolytic  rate  constants, calls CLOUD, if
         necessary, to  determine  cloud transmissivity, writes  output data
         to printer and other data storage device.

SOLAR -  Subroutine that provides,  among other parameters,  solar  elevation
         and optical air mass given inputs of time and location.

SPLNA -  Subroutine that sets  up coefficients for cubic spline interpolation
         given a discrete  set of (x,y) data points.
                                     33

-------
       MIXING HEIGHT
           DATA
Figure 3.  Schematic illustration of the PBM system,
                          34

-------
                              PBMMET
SOLAR
SPLNA
SPLNB
CLOUD
BLKMET
                                             SOLAR
    Figure 4.  Subroutine  structure of the  PBMMET preprocessor.
                                35

-------
                                   PBM
                           DIFSUB
                         RKUPDT
                        SAVEC
                         PLOT
BLKDAT
 ANALYZ
RKUPDT
DIFFUN
MATINV
(OPTIONAL)
             Figure  5.   Subroutine structure of the PBM.
                                  36

-------
SPLNB -  Subroutine  that  computes the  interpolated  value of  y given any
         value of x within  a prescribed range.   It  uses  the cubic  spline
         coefficients determined  by  SPLNA.

CLOUD -  Subroutine that calculates a transmissivity factor used for attenu-
         ating photolytic  rate constant values from  cloud  layer reports  of
         height and sky coverage.

BLKMET - Block data that contains values of data  arrays used  by PBMMET,  in-
         cluding the theoretical  clear-sky values at various zenith angles
         of the  photolytic  rate  constants used  by the  default  chemical
         kinetic mechanism.

PBMAQE - Main program:   reads and analyzes control  information,  processes
         initial concentrations,   lateral  and  top boundary  concentrations,
         combined area and  line  source emissions,  combined point  source
         emissions, and passes along species  names  for printer plots.   (No
         subroutines called  by PBMAQE).

PBM    - Main program:  Driving routine  for the air quality simulation  mod-
         el, calls SETUP  for  initialization of variables, updates time and
         temperature-dependent rate constants and calls numerical  integra-
         tion routine, calls  routines to do printer plots and  save output
         data on disk/tape at end of simulation.

SETUP  - Subroutine that performs initializations for the  air quality simu-
         lation, reads and analyzes control options, reads all  meteorologi-
         cal, air quality, and emissions data produced by the preprocessors,
         and prints out initial  species  concentrations.

DIFSUB - Subroutine that solves a  system of differential equations  using the
         Gear (1971) numerical  method given data on initial conditions,  step
         size, and convergence tolerance.
                                     37

-------
RKUPDT - Subroutine  that calculates values of temperature-dependent reaction
         rate constants given  the  ambient temperature value.

SAVEC  - Subroutine  that writes  out hourly values  of predicted and  observed
         (if available) concentrations of all species  from  the  air quality
         simulation  to disk/tape storage.

PLOT   - Subroutine  that produces  printer plots  of the  time  series of selec-
         ted species from the  air  quality simulation.

BLKDAT - Block data  that contains values of data  variables and arrays used  by
         PBM, including those  arrays defining the  structure  of  the default
         chemical  kinetic mechanism.

ANALYZ - Subroutine  (optionally used)  that   reads  and  analyzes a  chemical
         kinetic mechanism other than the default mechanism  for use in  the
         PBM.  (See  Appendix A for further details.)

DIFFUN - Subroutine  that provides  the numerical  solver (DIFSUB) with current
         rates of change of the reactive species  concentrations,  including
         the contributions  from  the  components  of chemistry, transport,
         vertical  dilution, and  source emissions.

MATINV -  Subroutine that  performs  the matrix  inversion  step  for DIFSUB.
                                     38

-------
INPUT DATA PREPARATION

     Data Input to the PBM preprocessors and the PBM as well  as output data
that will be archived  are  recorded  on cards or card-images.   The user may
control the storage medium  for data  input/output through some of the  control
options available in the PBM system  and the control  language of the particu-
lar computer system  used.   For  purposes of  illustration,  the nomenclature
of cards  will  be used  in  this  section  describing  the format of the data
inputs.  Tables  2 through  8 describe  the  input  format  for PBMMET,  the
meteorological  preprocessor, and Figure  6  shows its input  data deck  setup.
Tables 9  through  25  describe the  input format for  PBMAQE, the air  quality
and emissions preprocessor,  and Figure  7 shows its input  data deck  setup.
Finally, Tables  26  through 45  describe the  input  format  for  the PBM,  and
Figure 8 shows  its input data deck  setup.
                                     39

-------
                                     UP T0109 CARDS
                                 SPECIFIED MIXING
                                    HEIGHTS
                              MIN/MAX MIXING
                                 HEIGHTS
                                                     IF CONTROL 10 = 2
                        UP T0109 CARDS
                                                      IF CONTROL 10 = 1
                        SOLAR
                    RADIATION DATA
                 UP TO 18 CARDS
                WIND SPEEDS,
             TEMPS, AND CLOUDS
IF CONTROL 7 =3 OR 4
           UNITS DESIGNATION
      DATE AND LOCATION
CONTROLS (3 CARDS)
                       CARD TYPE
Figure  6.  Input data  deck setup for PBMMET.
                        40

-------
               TABLE  2.   PBMMET  CARD TYPE  1  - TITLE  (1 card)
Variable     Format
                       Description
                                                            Units
  ITIT
 20A4
                 80 alphanumeric characters for title
        TABLE 3.   PBMMET CARD  TYPES  2,3,  AND 4  - CONTROLS  (3 cards)
Variable   Format
                   Description
                                                            Units
ICON(l)
ICON(2)
ICON(3)
ICON(4)
ICON(5)
ICON(6)
15
15
             CARD TYPE 2 - GENERAL  CONTROLS:

          Unit number for output device (card  punch,
          disk, or tape) to receive and store  card-
          image records from PBMMET.

          Time increment for writing  outputs of mixing      minutes
          height and photolytic rate  constants; must
          match the update time increment in the  PBM
          (variable = DELTIM).
          (Blank or 0 = DEFAULT = 10)
          (Otherwise: 15,20,30, or 60 are allowed)

    15    Beginning of stop hour for  processing of          hours,
          meteorological data,  in Local  Standard  Time       L.S.T.
          (L.S.T.)
          (Blank or 0 = DEFAULT = 17)
          (Maximum value allowed =  22)

    15    Not currently used.

CARD TYPE 3 - SURFACE DATA AND  SOLAR  RADIATION CONTROLS:

    15    Unit number for input device  for reading surface
          meteorological observations,  including  wind speed,
          temperature, solar radiation,  and cloud report data.

    15    Choice of mixed-layer average  photolytic rate
          constants (control  value  =  1)  or surface-based
          photolytic rate constants (control value = 2).
          (Blank or 0 = DEFAULT = 1)

                     (continued)
                                   41

-------
                           TABLE 3  (continued)
Variable   Format
Description
Units
ICON(7)      15    Photolytic  rate constants are computed as follows:
                     l=Full  value; clear-sky conditions
                     2=Attenuated; based on hourly cloud layer reports
                     3=Attenuated; based on measured total solar
                       radiation  every  'N1 minutes
                       (N=10,15,20,30,  or 60)
                     4=Attenuated; based on measured ultraviolet
                       radiation  (wavelengths  <3850A) every  'N1
                       minutes (N=10,15,20,30, or 60).
                   (Blank  or 0 =  DEFAULT = 1)

ICON(8)      15    'N1  value described  in ICON(7).  Radiation        minutes
                   values  will  be read  with this time increment
                   from unit number  specified  in ICON(5).
                   (Specify  value only  if ICON(7) = 3 or 4)

                  CARD  TYPE  4  - MIXING  HEIGHT CONTROLS:

ICON(9)      15    Unit number for input device for reading mixing
                   height  data.

ICON(IO)     15    Mixing  heights are calculated using the following:

                     l=Daily minimum and maximum, with
                       'characteristic  curve1 method.
                     2=Input values, every  'N1 minutes
                       (N=10,15,20,30 or 60)
                     (Blank  or 0=DEFAULT=1)

ICON(ll)     15    'N1  value described  in ICON(IO).  Mixing  height   minutes
                   values  will  be read  with this increment from
                   unit number specified in ICON(9).
                   (Specify  value only  if ICON(10)=2)
                                   42

-------
      TABLE 4.   PBMMET CARD TYPES  5  AND  6  -  LOCATION/UNITS  (2 cards)
Variable   Format
                     Description
 Units
IMO

IDA

IYR

JDA

LAT


LONG


TZ
IUNW
IUNT
          CARD TYPE 5  -  DATE  AND  LOCATION:

15      Numerical  designation of  month  (e.g., 07)

15      Numerical  designation of  day (e.g.,  13)

15      Year (e.g., 1976)

I5.10X  Julian day number  (e.g.,  195)

F10.0   Latitude of model  domain  (negative  for
          southern hemisphere)

F10.0   Longitude of model  domain (negative  for
          eastern hemisphere)

F10.0   Number of time zones  away from  Greenwich
        Mean Time (GMT), (e.g., E.S.T.  =  5.0,
        C.S.T. = 6.0,  M.S.T.  = 7.0,  P.S.T.  = 8.0)

          CARD TYPE 6  -  UNITS DESIGNATION;

15      Input wind speed data units  code:

        l=m s-1
        2=knots
        3=mi h-1

15      Input temperature  data units code:
        l=degrees-Centigrade
        2=degrees-Fahrenheit
degrees


degrees
                                   43

-------
TABLE 5.   PBMMET CARD  TYPE  7  - SURFACE METEOROLOGICAL DATA (up to 18 cards)
Variable   Format
             Description
Units
IHR        15      Beginning  of hour during which surface
                   meteorological data apply (e.g., 05)

WS         F10.0   Wind speed during the hour
TEMPS      F10.0,
           10X     Ambient temperature during the hour
                                                 hour,
                                                 L.S.T.

                                             m s-1, knots,
                                             or mi h~l
                                             deg-C or
                                             deg-F
 The following variables are  specified only if  ICON(7)=2 on CARD TYPE 3:

ICA(l)     A1,4X   Sky coverage,  in  tenths, of  clouds in 1st
                   reported layer during the hour.
                   (Blank=no  report  or clear; 1 through 9;
                    or '-'=10 are allowed)
ICH(l)     A3,2X   Height of 1st  cloud  layer  (Blank=no report)
ICA(2)     A1.4X
Cumulative sky coverage,  in  tenths, of
clouds in 1st and 2nd reported  layers,  if
given, during the hour.
ICH(2)     A3,2X   Height of 2nd cloud  layer
ICA(3)     A1,4X   Cumulative sky coverage,  in  tenths, of
                   clouds in 1st , 2nd,  and  3rd reported
                   layers, if given,  during  the hour.

ICH(3)     A3      Height of 3rd cloud  layer
                                             hundreds of
                                             ft, agl
                                              hundreds of
                                              ft, agl
                                              hundreds of
                                              ft,  agl
                                   44

-------
TABLE 6.   PBMMET CARD TYPE  8  -  SOLAR RADIATION DATA (up to 109 cards)
          (used with  ICON(7)  =  3  or 4)
  Variable   Format
                     Description
                                                  Units
  IT


  RAD
  15    Time at which radiation  value  applies
        (e.g., 1040)

  F10.0 Measured value of solar  radiation data:

        Total  solar radiation  if ICON(7)=3
        Ultraviolet radiation  if ICON(7)=4
        (Radiation values must be specified
        for the entire simulation period.
        Values of 0 should be  entered  for
        other than daytime conditions.
        Last specified value must be -1.0).
                                                  hours,
                                                  L.S.T.

                                                 langleys
                                                 min-1
     TABLE 7.   PBMMET CARD TYPE  9  - MIN/MAX MIXING HEIGHTS (1 card)
               (used with  ICON(10=1)
  Variable   Format
                     Description
                                                  Units
  HMINO
  HMAX
  HMIN1
5X,
F10.0
F10.0
F10.0
Height above ground of the morning minimum        meters
depth of the mixed layer.  (For values
< 100 m, use 100 m).

Height above ground of the afternoon maximum      meters
depth of the mixed layer.  (For values
> 2000 m, use 2000 m).

Height above ground of the next morning           meters
minimum depth of the mixed layer.   (For
values < 100 m, use 100 m).
                                     45

-------
 TABLE 8.   PBMMET CARD TYPE 10 - SPECIFIED MIXING HEIGHTS (up to 109 cards)
           (used with ICON(10)=2)
 Variable    Format               Description                          Units


 IT          15      Time at which mixing height value applies         hours,
                   (e.g., 1040)                                      L.S.T.

 HEIGHT      F10.0   Depth of the mixed layer. (100j
-------
/
                                                      UP TO 45 CARDS
                                                 LATERAL BOUNDARY
                                                  CONCENTRATIONS
                                           /^UP TO 30 CARDS
                                          INITIAL CONCENTRATIONS
                                           PLOT SPECIES
                                          (1 OR 2 CARDS)
                                    EMISSIONS AND I/O
                                   CONTROLS (2 CARDS)
                               OBS.CONC.SPECIATION
                                    FACTORS
                             OBSERVED AND PLOT
                              SPECIES CONTROLS
                               TOP B.C.
                              CONTROLS
 IF CONTROL 9 = 1
                        B.C.SPECIATION
                          FACTORS
                      LATERAL B.C.
                       CONTROLS
   CONTROL 3 X)
JF_CONTRpU_>0


IF CONTROL 10 >0
' I.C.SPECIATION
FACTORS
I.C. CONTROLS
SIMULATION
CONTROLS












•MUM

5


6 IF CONTROL 4 =


IF CONTROL 2 =
             TITLE
                                    CARD TYPE
          Figure 7.   Input  data deck setup  for PBMAQE.
                                    47

-------
                                                     IF IPOINT >0
                          UP TO 32 CARDS
                        POINT SOURCE
                         EMISSIONS
                  UP TO 32 CARDS
                AREA AND LINE
               SOURCE EMISSIONS
           UP TO 45 CARDS
          OBSERVED
        CONCENTRATIONS
   UP TO 45 CARDS
 TOP BOUNDARY
CONCENTRATIONS
IF CONTROL 8 >0
                                                  IF CONTROL 6X)
                            CARD TYPE
                                                       IFIEMiSX)
          Figure 7.   (continued)
                       48

-------
          TABLE  11.   PBMAQE  CARD TYPE 3  - I.C. CONTROLS (1 card)
Variable   Format
                     Description
Units
ICON(l)      15    Number of initial  species concentrations
                   to be specified  for 0500h, L.S.T.  (Do not
                   count hydrocarbon  reactivity classes in
                   the sum.)

ICON(2)      15    Input values of  hydrocarbon speciation
                   factors for initial NMHC?
                   (Blank or 0=DEFAULT=no; St. Louis  default
                   values will  be used.   l=yes.)
     TABLE 12.   PBMAQE CARD TYPE 4  - I.C.  SPECIATION FACTORS  (1 card)
                (used with ICON(2)  = 1)
Variable   Format
                     Description
Units
SFIC
8F10.0      Hydrocarbon speciation  factors  to  split
            initial  NMHC concentration  into 8
            reactivity classes
                                    49

-------
      TABLE 13.   PBMAQE  CARD  TYPE 5  - LATERAL B.C. CONTROLS (1 card)
Variable    Format
                     Description
Units
ICON(3)      15    Number of lateral  boundary condition species
                   to be  specified  (maximum=15)

ICON(4)      15    Input  values  of  hydrocarbon speciation factors
                   for NMHC  boundary  concentrations (lateral and
                   top)?
                   (Blank or 0=DEFAULT=no; St. Louis default
                   values will be used.  l=yes.)

ICON(5)      15    Use 'clean troposphere1 values for lateral
                   boundary  concentrations?
                   (Blank or 0=DEFAULT=no; user will input
                   hourly values of boundary concentrations.
                   l=yes; values will  be set implicitly,
                   ICON(3) must  be  set to 0.)
     TABLE 14.   PBMAQE CARD  TYPE  6  -  B.C. SPECIATION FACTORS  (1 card)
                (used with  ICON(4)=1)
Variable   Format
                     Description
Units
SFBC
8F10.0      Hydrocarbon  speciation  factors to split
            NMHC boundary concentrations  (lateral
            and top)  into 8  reactivity classes
                                    50

-------
         TABLE  15.   PBMAQE  CARD TYPE 7 - TOP B.C. CONTROLS (1 card)
 Variable   Format
                   Description
Units
 ICON(6)       15     Number  of top boundary condition species
                    to  be specified.   (maximum=15)

 ICON(7)       15     Top 03  boundary concentration to be determined
                    implicitly from lateral 03 boundary concentrations?
                    (Blank  or 0=DEFAULT=no, l=yes; do not count 03
                    in  total  value of  ICON(6)  )
TABLE 16.   PBMAQE CARD  TYPE  8  -  OBSERVED AND PLOT SPECIES CONTROLS  (1 card)
 Variable   Format
                   Description
Units
 ICON(8)      15    Number of observed  species  to be  specified.
                    (maximum=15)

 ICON(9)      15    Input values  of  hydrocarbon speciation  factors
                    for NMHC observed concentrations?
                    (Blank or 0=DEFAULT=no;  St.  Louis default
                     values will  be  used.  l=yes.)

 ICON(IO)     15    Number of species to  be  plotted on  printer
                    during PBM simulation.   (maximum=30)
   TABLE 17.   PBMAQE CARD TYPE  9 - OBS.  CONC.  SPECIATION FACTORS  (1 card)
              (used with ICON(9)=1)
 Variable   Format
                   Description
Units
 SFOB
8F10.0   Hydrocarbon speciation  factors  to  split
         NMHC observed concentrations  into  8
         reactivity classes.
                                     51

-------
TABLE 18.   PBMAQE CARD  TYPES  10  AND  11  - EMISSIONS AND I/O CONTROLS  (2 cards)
 Variable   Format
                     Description
                                                 Units
 IEMIS
 IPOINT
 RATIO(l)


 RATIO(2)


 RATIO(3)



 RATIO(4)
 NAQ

 NEM

 NOUTD
                                                            -1.
CARD TYPE 10 - EMISSIONS  CONTROLS:

  15    Input emissions code:
        Blank or 0 = No emissions  specified.
        1=CO,NOX,THC emissions  specified  in  kg  h
        HCO,HC1,...,HC4 emissions  specified  in
        moles h~l.
        2=CO,NOX,THC,HCO,HC1,...,HC4  emissions
        specified in ppm-m min~l.

  15    Point source flag:
        Blank or 0=no point emissions specified
        l=point source emissions specified  in
        same units indicated by IEMIS
  2X,   Ratio of N02/NOX in combined area and  line
  F8.0  source emissions
  2X,
  F8.0

  2X,
  F8.0
  2X,
  F8.0
Ratio of N02/NOX in point source  emissions
Ratio of CH4/THC  in combined  area  and  line
source emissions
                    Ratio of CH4/THC  in  point source  emissions
                    (If RATIO(l)  and  RATIOO)  are both  blank,
                     defaults of  0.10 and 0.00,  respectively
                     will be used.   If RATIO(2)  and RATIO(4) are
                     both blank,  defaults of 0.10 and 0.06,
                     respectively will be used.  Otherwise,
                     specified values will  be used.)
  CARD TYPE 11 - I/O CONTROLS:

  15    Input unit number for air quality values.

  15    Input unit number for emissions values

  15    Output unit number for card,  disk, or tape
        storage of card-image data for the PBM
                                     52

-------
       TABLE 19.   PBMAQE  CARD TYPE  12  - PLOT SPECIES  (1 or 2 cards)
                  (used with  ICON(10)>0)
Variable   Format               Description                          Units


NPLOT        20A4      Alphanumeric  names  of  species  to be
                       plotted on  printer  by  the  PBM.
 TABLE 20.  PBMAQE CARD TYPE 13 - INITIAL  CONCENTRATIONS  (up  to 30  cards)
            (used with ICON(1)>0)
Variable   Format               Description                           Units


ISPEC        A4        Alphanumeric name of  i.e.  species

CI           6X,       Species concentrations at  0500h, L.S.T.         ppm
             F10.0
 TABLE 21.  PBMAQE CARD TYPES 14 AND 15 - LATERAL  BOUNDARY  CONCENTRATIONS
            (up to 45 cards)
            (used with ICON(3)>0)
Variable   Format               Description                          Units


             CARD TYPE 14 - SPECIES NAME:  (1  card  per species)

ISPEC        A4        Alphanumeric name of lateral  b.c.  species

             CARD TYPE 15 - B.C. CONCENTRATIONS:   (1  or 2 cards
                                                   per species)

CLAT         10F8.0    Hour-average lateral boundary concentrations    ppm
                       of ISPEC for each hour of PBM simulation
                                    53

-------
   TABLE 22.   PBMAQE  CARD  TYPES  16 AND  17  - TOP BOUNDARY CONCENTRATIONS
              (up to  45  cards)
              (used with ICON(6)>0)
Variable   Format
I SPEC
                   Description
Units
CARD TYPE 16 - SPECIES NAME:   (1  card  per  species)
A4        Alphanumeric name of top b.c.  species
CARD TYPE 17 - B.C. CONCENTRATIONS: (1 or  2  cards  per  species)
10F8.0    Hour-average top boundary concentrations       ppm
                       Hour-average  top boundary concentrations
                       of ISPEC for  each  hour of PBM simulation
     TABLE 23.   PBMAQE CARD TYPES  18  AND  19  - OBSERVED CONCENTRATIONS
                (up to 45 cards)
                (used with ICON(8)>0)
Variable   Format
                   Description
Units
             CARD TYPE  18  -  SPECIES  NAME:   (1 card per species)
ISPEC        A4        Alphanumeric  name of observed  species
             CARD TYPE  19  -  OBSERVED CONCENTRATIONS:  (1 or 2 cards per species)
C            10F8.0    Hour-average  observed concentrations of        ppm
                       ISPEC for each hour  of PBM simulation.
                       (-1.0 indicates missing  data).
                                    54

-------
   TABLE 24.  PBMAQE CARD TYPES 20 AND 21 - AREA AND LINE SOURCE EMISSIONS
              (up to 32 cards)
              (used with IEMIS>0)
 Variable   Format
                   Description
  Units
 ISPEC
CARD TYPE 20 - SPECIES NAME:   (1 card  per species)

A4        Alphanumeric name of emissions species

CARD TYPE 21 - EMISSIONS:   (up to 3 cards per species)

8F10.0    Hourly emissions flux of ISPEC for combined
          area and  line source emissions into PBM
          domain for each  hour of simulation.
          Species must conform exactly to the 8
          specified in Section 3.
                                                                      Kg  h-1
                                                                      and
                                                                      moles Ir1
                                                                      (if IEMIS=1);
                                                                      ppm-m  mm
                                                                               -1
                                                                      (if IEMIS=2)
TABLE 25.  PBMAQE CARD TYPES 22 AND 23 -  POINT  SOURCE  EMISSIONS  (up  to  32 cards)
           (used with IPOINT>0)
  Variable   Format
                    Description
  Units
  ISPEC
  CLAT
 CARD TYPE 22  -  SPECIES NAME:   (1  card  per  species)

 A4        Alphanumeric name  of emissions species

 CARD TYPE 23  -  EMISSIONS:   (up to 3 cards  per  species)

 8F10.0     Hourly  emissions  flux of ISPEC for point
           source  emissions  into PBM domain  for each
           hour  of simulation.   Species must conform
           exactly to  the 8  specified in Section 3.
Kg h'1 and
moles h"1
(if IEMIS=1);
ppm-m min-1
(if IEMIS=2)
                                       55

-------
                                              =UP TO 50 CARDS
                                                INITIAL
                                            CONCENTRATIONS

                                            NUMBER OF
                                          INITIAL SPECIES
                                   : UP TO 218 CARDS
                         A
   MIXING HEIGHTS AND
PHOTOLYTIC RATE CONSTANTS!
                             TEMPERATURES
                              (1 TO 3 CARDS)
                          WIND SPEEDS
                          (1 TO 3 CARDS)
                       DOMAIN SIZE
                  UPDATE TIME
/ INTEGRATION
/ TOLERANCE
' SIMULATION
TIME

PRINT TIME





4


5


OPTIONS/CONTROLS
 TITLE
                          •CARD TYPE
                                                           12lf IF NIC X)
                                                            IF OPTION 8 = 1
                                                            IF OPTION 7 = 1
                                                            F OPTIONS
                                                            IFOPTION4
Figure 8.   Input data deck  setup  for the PBM.
                           56

-------
                                          .UP TO 31 CARDS
                                  /
PLOT SPECIES
'TO 46
CARDS:
III
21,
22
                                  EMISSIONS
                         :^UPT045CARDS
                UP TO 45 CARDS;
           LATERAL BOUNDARY
            CONCENTRATIONS
/ NUMBER OF
/ LATERAL B.C.
— UP TO 45 CARDS 	
TOP BOUNDARY
CONCENTRATIONS




15

TOP B. C.
                   13
                      14
                                                          Af OPTION 2 = 1
                             OBSERVED
                          CONCENTRATIONS

                       NUMBER OF
                    OBSERVED SPECIES
                                                         IF OPTION 10 = 1
                            CARD TYPE
                                                           IF NOBS X)
                                                           IFNSBOO
IFNTBCX)
             Figure 8.  (continued)
                          57

-------
               TABLE  26.   PBM  CARD TYPE  1  - TITLE  (1 card)
Variable   Format
                   Description
                                              Units
NTIT
20A4
80 alphanumeric characters for title
          TABLE 27.   PBM CARD  TYPE  2  - OPTIONS/CONTROLS  (1 card)
Variable
IOPT(1)

IOPT(2)

IOPT(3)
Format
15

15

15
Description
Printed listing of concentrations at
each time interval? (0=no, l=yes)
Printer plots of simulation results for
selected species? (0=no, l=yes)
Save hour-average simulation results on
Units


_

-
IOPT(4)
IOPT(8)



IOPT(9)


IOPT(10)
15
IOPT(5)
IOPT(6)
IOPT(7)
15
15
15
15




15


15
card, disk, or tape storage?   (0=no,  l=yes)
(Note: If IOPT(3)=1,  the storage device
 must be assigned unit number 8)

Change time interval  from default (10 min)
to a larger value for printing and plotting
of concentrations?  (0=no, l=yes)

Change number of hours of simulation  from
default (13 hours)?  (0=no, l=yes)

Change numerical integration  tolerance
parameter from default (0.01)?  (0=no, l=yes)

Change time interval  to a larger value for
updating mixing heights and photolytic rate
constants from default (10 min)?  (0=no,  l=yes)

Read hourly ambient temperatures for
temperature-dependent rate constant
calculations? (0=no,  l=yes)

Steady-state lateral  boundary concentration
for 03?  (0=no, l=yes)

Read emissions rates  for simulation?
(0=no, l=yes)
                                    58

-------
             TABLE  28.   PBM  CARD TYPE 3  - PRINT TIME (1 card)
                        (used  with  IOPT  (4)=1)
Variable   Format               Description                          Units


 TINCR     F10.0       Time  interval  for  printing and plotting      minutes
                       of predicted  concentrations.  Allowable
                       values  are  10.,15.,20.,30., and 60.
                       (Defau1t=10.)
          TABLE 29.   PBM CARD TYPE  4  -  SIMULATION TIME  (1 card)
                     (used with IOPT(5)=1)
Variable   Format               Description                          Units
 NUMHR      15         Number of hours  of  simulation  data  to
                       be read in.  (Default=13)(Must  agree with
                       NUMHR of PBMAQE  - see  Table  10)

 TEND      F10.0       Stop time of simulation,  in  minutes after    minutes
                       0500h, L.S.T.  (TEND is usually set  to  a
                       value of 60.*NUMHR, but it may be set
                       less than this value.)
       TABLE 30.  PBM CARD TYPE 5 -  INTEGRATION  TOLERANCE  (1 card)
                  (used with (IOPT(6)=1)
Variable   Format               Description                          Units


 EPSF      F10.0       Numerical  integration  tolerance  parameter.
                       (Default=0.01)
                                    59

-------
              TABLE  31.   PBM  CARD TYPE 6  - UPDATE TIME  (1 card)
                         (used with  IOPT(7)=1)
  Variable   Format
         Description
Units
   DELTIM    F10.0
Time interval  for updating mixing  heights
and photolytic rate constants.   Allowable
values are 10.,20.,30., and 60.
(Default=10.)(Must agree with ICON(2)  of
PBMMET - see Table 3)
minutes
              TABLE  32.   PBM  CARD TYPE 7  -  DOMAIN SIZE  (1 card)
  Variable   Format
         Description
Units
   WIDTH     F10.0
Size of horizontal  edge of PBM domain.
     Card-image input to  the PBM described  in  Tables 26-32 must be prepared by
the user for an execution of the PBM.    Card-image  input described in Tables
33-45 is prepared for the PBM by the  preprocessors  PBMMET and
PBMAQE.
           TABLE 33.   PBM CARD TYPE  8  -  WIND  SPEEDS  (up to 3 cards)
  Variable   Format
         Description
Units
     WS      8F10.0      Average wind  speed  for  each  hour of
                         simulation.
                                               m s
                                                                           -1
                                      60

-------
           TABLE  34.   PBM CARD TYPE 9 - TEMPERATURES (up to 3 cards)
                       (used with  IOPT(8)=1)
 Variable    Format               Description                          Units


  TEMPS      8F10.0       Average ambient temperature  for each          deg-C
                        hour  of simulation.
 TABLE  35.   PBM CARD TYPE  10  -  MIXING HEIGHTS AND PHOTOLYTIC RATE CONSTANTS
	(up  to 218 cards)	


 Variable    Format                Description                          Units


 ITIME         15       Time  at which data apply.   (Time interval     hours,
                       between data inputs must agree with DELTIM    L.S.T.
                       -- see  Table 31.)

 HTMIX      5X.F10.0     Depth of  the mixed layer at current time      meters
                       (100
-------
     TABLE 37.  PBM CARD TYPE 12 - INITIAL CONCENTRATIONS (up  to  50  cards)
                (used with NIOO)
 Variable   Format               Description                          Units


  ISPEC       A4        Alphanumeric name of i.e.  species

   CI    6X,E10.0      Species concentration at OSOOh,  L.S.T.          ppm
	TABLE 38.  PBM CARD TYPE 13 - NUMBER OF TOP B.C.  (1  card)	


 Variable    Format               Description                          Units


  NTBC        15        Number of top boundary condition species
                       to be specified.  (maximum=15)
 TABLE 39.  PBM CARD TYPE 14 - TOP BOUNDARY CONCENTRATIONS (up to 45 cards)
           (used with NTBOO)
 Variable    Format               Description                          Units
  ISPEC       A4         Alphanumeric name of top b.c. species

  TPCONC   6X,7E10.0,     Hour-average top boundary concentrations       ppm
          /,(10X,7E10.0) of ISPEC for each hour of PBM simulation.
       TABLE 40.  PBM CARD TYPE 15 - NUMBER OF LATERAL B.C.  (1  card)
 Variable    Format               Description                          Units
   NSBC        15        Number of lateral boundary condition species
                       to be specified.  (maximum=15)
                                    62

-------
TABLE 41.  PBM CARD TYPE 16 - LATERAL  BOUNDARY  CONCENTRATIONS  (up to 45 cards)
	(used with NSBOQ)	


  Variable   Format               Description                          Units


   ISPEC       A4        Alphanumeric  name of lateral  b.c.  species

   SDCONC    6X,7E10.0,  Hour-average  lateral boundary concentrations   ppm
             /,(10X,     of ISPEC for  each hour of PBM simulation
             7E10.0)
      TABLE 42.  PBM CARD TYPE 17 - NUMBER OF OBSERVED  SPECIES  (1 card)
  Variable   Format               Description                          Units
    NOBS       15        Number of observed species to be  specified.
                         (maximum=15)
    TABLE 43.  PBM CARD TYPE 18 - OBSERVED CONCENTRATIONS (up  to 45  cards)
               (used with NOBS>0)
  Variable   Format               Description                          Units


    ISPEC       A4        Alphanumeric name of observed  species

    OBS       6X,7E10.0,  Hour-average observed concentrations of        ppm
             /,(10X,     ISPEC for each hour of PBM simulation.
             7E10.0)     (-1.0 indicates missing data)
                                      63

-------
     TABLE 44.   PBM  CARD  TYPES  19 AND  20  - EMISSIONS  (up to 46 cards)
                (used  with  IOPT(10)=1)
Variable   Format
                     Description
                                              Units
 NEMIS
 I SPEC

 EM IS
             CARD  TYPE  19  -  NUMBER OF  EMISSIONS SPECIES:   (1 card)
  15
Number of emissions species to  be specified.
(maximum=15;  NEMIS must equal 12  when  using
the default chemical  mechanism  in the  PBM)
  CARD TYPE 20 -  EMISSION  FLUXES:   (up  to 3 cards per  species)

  A4        Alphanumeric  name of emissions  species
6X,7E10.0,   Hourly emissions  flux  of  ISPEC  from  all
/,(10X,      sources into  PBM  domain for  each  hour of
7E10.0)      simulation.
                                            ppm-m mm
                                                     -1
   TABLE 45.   PBM CARD TYPES  21  AND  22  -  PLOT SPECIES  (up  to 31 cards)
              (used with IOPT(2)=1)
Variable   Format
                     Description
                                              Units
             CARD TYPE 21  -  NUMBER  OF  PLOT  SPECIES:   (  1 card)
  NPLOT
  ISPEC
  15
Number of species to be plotted on printer
(maximum=30)
  CARD TYPE 22 - NAMES OF  PLOT SPECIES:   (up  to  30  cards)

  A4        Alphanumeric  name of species  to be plotted
            on printer.
                                    64

-------
REQUIRED RESOURCES FOR THE PBM SYSTEM

     Running the PBM and  its preprocessors on a particular computer  system
requires some knowledge of  the  system resources needed for the procedure.
The figures provided  here  are intended only  as a rough  guide since  each
computer system and model  application  will  be  different.   The  PBM  system is
installed on  the  EPA's UNIVAC  1110  computer;  the  following  figures are
taken from  a model   application  to  St.   Louis,  MO  using  that  machine.

     PBMMET (Meteorological  Preprocessor)

        25K words of memory required
        8.5 s of computer  time (88%-CPU,  12% -  10)
        6-11 pages of printed output

     PBMAQE (Air Quality and Emissions Preprocessor)

        10K words of memory required
        7.5 s of computer  time (90%-CPU,  10%-IO)
        9 pages of printed output

     PBM (Photochemical  Box Model)

        45K words of memory required
        30 - 90 s of computer time  (90%-CPU, 10%-IQ)
        60 - 70 pages of printed  output (all information printed)
        10-30 pages  of  printed  output  (plots  and  concentrations summary
        only)

     The actual  amount of  computer  time  required by the PBM and  its prepro-
cessors will, of course, depend on the length of the  simulation.  The  fig-
ures cited above  are for  the standard 13h  simulation,  starting at  0500h,
L.S.T.   A failure of the numerical  solution to converge will   cause the PBM
to consume a  large amount  of computer time without  advancing the  simulation.
                                      65

-------
To guard against this  occurrence, a maximum time limit (90-120 s) should be
specified for every execution of the  PBM.   If the solution  fails  to con-
verge, the tolerance  may  be  relaxed  from the  default  (0.01)  to  a value
between 0.01  and  0.05 until  a  convergence  is  reached.   The appropriate
parameter is  EPSF  in  the  simulation controls (see Table  30).  The larger
the value that  EPSF  is allowed  to  take  the  greater is  the  potential  for
numerical errors in the solution.
                                      66

-------
                                 SECTION 5

                              EXAMPLE  PROBLEM

DESCRIPTION

     An example problem is shown here  as an aid to  the user in  applying  the
PBM system.  Input data and program output  are given  for  the two  preproces-
sors and the simulation model.  The example illustrates  the application  of
the PBM to  the  city of St.  Louis,  MO  using  the extensive RAPS data base
(Schere and Shreffler, 1982).   The model domain has  20-km  horizontal  sides
and is centered  on the downtown  area.   The  scenario modeled  occurred  on
Oct.  1,  1976,  a day with  light winds, subsidence aloft,  and air  stagnation
near the  surface.   Locally  generated products of photochemical  activity
were observed at considerably high concentrations.

     Twelve surface-based  meteorological and  air  quality monitors and  one
upper-air sounding location were available  within the PBM domain  for  deter-
mining input data for the  model  and preprocessors.  Data  were averaged over
all 12 monitors to determine PBM domain-average values.   Nine monitors sur-
rounding the domain were  available for determining  boundary concentrations.
The RAPS data base  also included  a complete source emissions inventory  for
St. Louis.

     The number of user-specified options among the inputs to the model  and
preprocessors is sufficiently large  so  that  not all  possibilities may  be
illustrated in  the  following  example  problem.  However,  the  options  chosen
here probably represent some of  the more commonly chosen ones within a large
user group with a variety  of applications.
                                      67

-------
     Input data, UNIVAC runstream,  and program  output  are presented.   In
the graphs shown in the example problem, the model-predicted  instantaneous
concentrations are  represented  by  the  '*'s,  the  predicted hour-average
concentrations are represented by the  "H's,  and  the hour-average observed
values are represented by  the 'O's.
                                      68

-------
DATA INPUT  AND PROGRAM OUTPUT
   UNIVAC RUNSTREAM FOR EXAMPLE PROBLEM
        1      S>RUN . . .
        2      S>
        3      3
        4      3ASG.A PBM.
        5      3ASG.UP METDATA.
        6      ^USE 2.,METDATA.
        7      3XQT PBM.PBMMET
        8      3ADD PBM.PBMMET-INPUT
        9      3
       10      3
       11      3ASG.UP AQEDATA.
       12      SUSE 3.,AQEDATA.
       13      SiXQT PBn.PBMAQE
       14      SADD PBM.PBMAQE-INPUT
       15      3
       16      3
       17      5>ASG,UP SAVERESULTS.
       18      SUSE 8.,SAVERESULTS.
       19      SXQT PBM.PBM
       30      PBM - DAY 76275 - 10/01/76  (EXAMPLE  PROBLEM)
       21          011000010
       22            20.0
       23      3ADD METDATA.
       24      3ADD AQEDATA.
       25      3
       26      3
       27      SPIN
    **
                                             69

-------
INPUT DATA - PBMMET EXAMPLE  PROBLEM
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
TE3T
2
5
5
10
1
5.0
6.0
7.0
8.0
9.0
10.0
11.0
12.0
13.0
14.0
15.0
16.0
17.0
5.00
5.17
5.33
5.50
5.67
5.83
6.00
6.17
6.33
6.50
6.67
6.83
7.00
7.17
7.33
7.50
7.67
7.83
8.00
8.17
8.33
8.50
8.67
8.83
9.00
9.17
9.33
9.50
9.67
9.83
10.00
10.17
10.33
10.50
10.67
10.83
11.00
OF PBMMET

1 3
1
01 1976
1
1.583
1.679
1.513
.862
.391
.386
.805
.086
.479
.709
.792
.888
.896
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0059
.0254
.0556
.0936
.1308
.1739
.2178
.2647
.3086
.3512
.3954
.4414
.4872
.5311
.5671
.6034
.6390
.6788
.7141
.7507
.7825
.8146
.8374
.8659
.8933
.9152
.9388
.9504
.9689
.9783
- 76275

10

275

11.1
11.6
14.5
17.8
20.8
23.5
25.5
26.9
27.8
28.5
28.7
28.2
26.1





































                                             38.617    90.193       6.0
                                    70

-------
INPUT DATA - PBMMET  EXAMPLE  PROBLEM
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
11.17
11.33
11.50
11.67
11.83
12.00
12.17
12.33
12.50
12.67
12.83
13.00
13.17
13.33
13.50
13.67
13.83
14.00
14.17
14.33
14.50
14.67
14.83
15.00
15.17
15.33
15.50
15.67
15.83
16.00
16.17
16.33
16.50
16.67
16.83
17.00
17.17
17.33
17.50
17.67
17.83
18.00


.9925
1.0090
1.0094
1.0197
1.0085
1.0088
.9914
.9824
.9796
.9813
.9764
.9582
.9374
.9101
.8843
.8555
.8301
.7981
.7607
.7289
.6871
.6533
.6162
.5854
.5471
.5074
.4684
.4232
.3774
.3344
.2957
.2533
.2163
.1603
.1406
.1015
.0642
.0319
.0083
.0000
.0000
.0000
-1.0
100.0
                                532.0      100.0
                                 71

-------
                                                             PBMMET OUTPUT
PBMMET — hETEOROLOGICAL PREPROCESSOR  FOR THE  PHOTOCHEMICAL BOX MODEL
a********************************************************************
TEST OF PBMMET  -  76275-

SUMMARY OF CONTROLS:

  TIME INC. FOR OUTPUT OF MIX.  HT.  AND PHOTOLYTIC RATE CONST. =  10 HIM.

  OUTPUT DATA STORED  ON UNIT NUMBER  2

  HOURLY SURFACE METEOROLOGICAL DATA READ FROM UNIT NUMBER  5

  MIXING HEIGHT DATA  INPUT ON UNIT NUMBER   S

  MIXING HEIGHTS CALCULATED FROM CHARACTERISTIC CURVE METHOD

  PHOTOLYTIC RATE CONSTANTS (PRC'S) ARE AVERAGED THROUGH THE MIXED  LAYER DEPTH

  PRC'S ARE ATTENUATED BASED ON MEASURED TOTAL SOLAR RADIATION

  RADIATION VALUES INPUT EVERY 10 MIN.
                                           72

-------
                                                           PBMMET OUTPUT
HOURLY SURFACE METEOROLOGICAL DATA
HOUR WIND SPEED
(METERS/SEC)
5- 6
6- 7
7- 8
8- 9
9-10
10-11
11-12
12-13
13-14
14-15
15-16
16-17
17-18
1.58
1.68
1.51
.86
.39
.39
.80
.09
.48
.71
.79
.89
.90
TEMPERATURE
(DEG.-C)
11.10
11.60
14.50
17.80
20.80
23.50
25.50
26.90
27.80
28.50
28.70
28.20
26.10
INPUT VALUES FOR  'CHARACTERISTIC CURVE1  MIX.  HT. CALCULATIONS:




 HMIN1 =  100.00     HMAX =  532.00     HMIN2 =  100.00  METERS
                                        73

-------
                                                           PBMMET OUTPUT
INPUT VALUES OF TOTAL SOLAR  RADIATION:

    TIME (MIN.  AFTER  0500  LST)    RAD.  (LY/MIN)

       0                         .0000
      10                         .0000
      20                         .0000
      30                         .0000
      40                         .0000
      50                         .0000
      60                         .0000
      70                         .5900-002
      80                         .2540-001
      90                         .5560-001
     100                         .9360-001
     110                         .1308+000
     120                         .1739+000
     130                         .2178+000
     140                         .2647+000
     150                         .3086+000
     160                         .3512+000
     170                         .3954+000
     180                         .4414+000
     190                         .4872+000
     200                         .5311+000
     210                         .5671+000
     220                         .6034+000
     230                         .6390+000
     240                         .6788+000
     250                         .7141+000
     260                         .7507+000
     270                         .7825+000
     280                         .8146+000
     290                         .8374+000
     300                         .8659+000
     310                         .8933+000
     320                         .9152+000
     330                         .9388+000
     340                         .9504+000
     350                         .9689+000
     360                         .9783+000
     370                         .9925+000
     380                         .1009+001
     390                         .1009+001
     400                         .1020+001
     410                         .1008+001
     420                         .1009+001
     430                         .9914+000
     440                         .9824+000
     450                         .9796+000
     460                         .9813+000
     470                         .9764+000
     480                         .9582+000
     490                         .9374+000
     500                         .9101+000
     510                         .8843+000
     520                         .8555+000
                                         74

-------
                                                       PBMMET OUTPUT
530                          .8301+000
540                          .7981+000
550                          .7607+000
560                          .7289+000
570                          .6871+000
580                          .6533+000
590                          .6162+000
600                          .5854+000
610                          .5471+000
620                          .5074+000
630                          .4684+000
640                          .4232+000
650                          .3774+000
660                          .3344+000
670                          .2957+000
680                          .2533+000
690                          .2163+000
700                          .1802+000
710                          .1406+000
720                          .1015+000
730                          .6420-001
740                          .3190-001
750                          .8300-002
760                          .0000
770                          .0000
780                          .0000
                                    75

-------
                                                           PBMMET  OUTPUT
INTERPOLATED MIXING HEIGHTS AND PHOTOLYTIC RATE  CONSTANTS:

TIME (LST)     MIX. HT  (M)    RATE CONSTANTS :  K (ATTENUATED)      
-------
                                                               PBMMET OUTPUT
640.           102.96        .412-001     .118-004     .754-002    .765-005    .126-003    .504-004
                           (  .560-001)  (  .161-004) (  .103-001) ( .104-004) ( .171-003) t  .685-004)
                                   .776-005     .165-003    .165-003    .391-003    .391-003
                                 (  .105-004)  (  .224-003) < .224-003) ( .532-003) ( .532-003)

650.           105.54        .576-001     .197-004     .105-001    .113-004    .178-003    .745-004
                           (  .753-001)  t  .257-004) (  .138-001) ( .148-004) ( .233-003) (  .973-004)
                                   .118-004     .230-003    .230-003    .547-003    .547-003
                                 (  .154-004)  (  .301-003) ( .301-003) ( .715-003) ( .715-003)

700.           109.11        .765-001     .317-004     .140-001    .187-004    .242-003    .105-003
                           (  .961-001)  (  .398-004) (  .176-001) ( .235-004) ( .304-003) (  .132-003)
                                   .172-004     .306-003    .306-003    .727-003    .727-003
                                 (  .216-004)  (  .384-003) ( .384-003) ( .913-003) ( .913-003)

710.           113.77        .956-001     .480-004     .176-001    .303-004    .311-003    .140-003
                           (  .119+000)  (  .597-004) (  .219-001) ( .377-004) ( .386-003) t  .174-003)
                                   .237-004     .382-003    .382-003    .908-003    .908-003
                                 (  .295-004)  (  .475-003) ( .475-003) ( -113-002) ( .113-002)

720.           119.64        .116+000     .696-004     .215-001    .457-004    .388-003    .181-003
                           (  .143+000)  (  .859-004) (  .265-001) ( .564-004) ( .478-003) (  .224-003)
                                   .316-004     .463-003    .463-003    .110-002    .110-002
                                 (  .390-004)  (  .572-003) ( .572-003) ( .136-002) ( .136-002)

730.           126.85        .135+000     .954-004     .251-001    .624-004    .463-003    .224-003
                           (  .167+000)  (  .119-003) (  .312-001) ( .777-004) ( .577-003) (  .279-003)
                                   .402-004     .538-003    .538-003    .128-002    .128-002
                                 (  .500-004)  (  .670-003) ( .670-003) ( .159-002) ( .159-002)

740.           135.50        .153+000     .126-003     .286-001    .794-004    .541-003    .270-003
                           (  .191+000)  (  .158-003) (  .359-001) ( .995-004) ( .678-003) (  .338-003)
                                   .496-004     .611-003    .611-003    .145-002    .145-002
                                 (  .621-004)  (  .765-003) ( .765-003) ( .182-002) t .182-002)

750.           145.74        .171+000     .164-003     .323-001    .962-004    .624-003    .321-003
                           (  .214+000)  (  .205-003) (  .404-001) ( .120-003) ( .779-003) (  .400-003)
                                   .603-004     .686-003    .686-003    .163-002    .163-002
                              „   (  .752-004)  (  .856-003) ( .856-003) ( .203-002) ( .203-002)

800.           157.56        .192+000     .211-003     .364-001    .113-003    .718-003    .379-003
                           (  .236+000)  (  .259-003) (  .448-001) ( .139-003) ( .883-003) (  .467-003)
                                   .728-004     .768-003    .768-003    .182-002    .182-002
                                 (  .896-004)  (  .945-003) ( .945-003) ( .224-002) ( .224-002)

810.           170.80        .213+000     .266-003     .406-001    .130-003    .818-003    .443-003
                           (  .258+000)  (  .322-003) (  .491-001) ( .157-003) ( .988-003) (  .536-003)
                                   .868-004     .853-003    .853-003    .202-002    .202-002
                                 (  .105-003)  (  .103-002) ( .103-002) ( .245-002) ( .245-002)

820.           185.25        .233+000     .328-003     .447-001    .147-003    .918-003    .510-003
                           (  .277+000)  (  .390-003) (  .531-001) ( .174-003) ( .109-002) (  .605-003)
                                   .102-003     .934-003    .934-003    .222-002    .222-002
                                 (  .121-003)  (  .111-002) ( .111-002) ( .263-002) ( .263-002)

830.           200.69        .250+000     .392-003     .481-001    .162-003    .101-002    .571-003
                           (  .295+000)  (  .462-003) (  .568-001) ( .191-003) ( .119-002) (  .674-003)
                                             77

-------
                                                               PBMMET OUTPUT
840.
850.
 900.
 910.
 920.
 930.
 940.
 950.
1000.
1010.
1020.
                    .116-003     .100-002    .100-002    .238-002    .238-002
                  (  .136-003)  (  .118-002) ( .118-002) ( .281-002) ( .281-002)

216.92        .267+000     .461-003     .515-001    .177-003    .110-002    .634-003
            (  .312+000)  (  .539-003) (  .603-001) ( .207-003) ( .128-002) ( .742-003)
                    .130-003     .107-002    .107-002    .254-002    .254-002
                  (  .152-003)  (  .125-002) ( .125-002) ( .296-002) ( .296-002)

233.73        .283+000     .535-003     .548-001    .193-003    .118-002    .698-003
            (  .327+000)  (  .619-003) (  .634-001) ( .223-003) ( .137-002) ( .807-003)
                    .145-003     .113-002    .113-002    .269-002    .269-002
                  (  .168-003)  (  .131-002) ( .131-002) ( .311-002) ( .311-002)

250.91        .301+000     .617-003     .585-001    .210-003    .128-002    .767-003
            (  .341+000)  (  .700-003) (  .664-001) ( .238-003) ( .145-002) ( .870-0031
                    .161-003     .120-002    .120-002    .286-002    .286-002
                  (  .183-003)  (  .137-002) ( .137-002) ( .324-002) ( .324-002)

268.26        .317+000     .700-003     .618-001    .226-003    .137-002    .832-003
            (  .354+000)  (  .782-003) (  .690-001) ( .253-003) ( .153-002) ( .930-003)
                    .177-003     .127-002    .127-002    .301-002    .301-002
                  (  .198-003)  (  .142-002) ( .142-002) ( .336-002) ( .336-002)

285.57        .333+000     .788-003     .651-001    .243-003    .146-002    .899-003
            (  .366+000)  (  .865-003) (  .715-001) ( .267-003) ( .160-002) ( .987-003)
                    .193-003     .133-002    .133-002    .316-002    .316-002
                  (  .212-003)  (  .146-002) ( .146-002)  ( .347-002)  ( .347-002)

302.64        .347+000     .874-003     .680-001    .259-003    .154-002    .960-003
            (  .376+000)  (  .947-003) (  .737-001) ( .280-003)  ( .167-002)  ( .104-002)
                    .208-003     .139-002    .139-002    .330-002    .330-002
                  (  .226-003)  (  .150-002)  ( .150-002)  t .357-002)  ( .357-002)

319.24        .361+000     .962-003     .709-001    .274-003    .162-002    .102-002
            (  .386+000)  (  .103-002)  (  .757-001) ( .293-003)  ( .173-002)  ( .109-002)
                    .224-003     .145-002    .145-002    .343-002    .343-002
                  (  .239-003)  (  .154-002)  ( .154-002)  ( .366-002)  ( .366-002)

335.19        .371+000     .104-002     .730-001    .286-003    .168-002    .107-002
            (  .394+000)  (  .111-002)  (  .775-001)  ( .304-003)  ( .178-002)  ( .114-002)
                    .236-003     .149-002     .149-002    .353-002    .353-002
                  (  .251-003)  (  .158-002)  (  .158-002)  ( .374-002)  ( .374-002)

350.26        .384+000     .113-002     .756-001    .300-003    .175-002    .113-002
            (  .402+000)  (  .118-002)  (  .791-001)  ( .314-003)  ( .183-002)  ( .118-002)
                    .251-003     .154-002     .154-002    .365-002    .365-002
                  (  .262-003)  (  .161-002)  (  .161-002)  ( .382-002)  ( .382-002)

364.30        .396+000    .121-002     .781-001     .314-003    .183-002    .118-002
            (  .409+000)  (  .125-002)  (  .806-001)  (  .324-003)  ( .188-002)  ( .122-002)
                    .265-003     .158-002     .158-002     .376-002    .376-002
                  (  .273-003)  (  .163-002)  (  .163-002)  (  .388-002)  ( .388-002)

377.32        .406+000    .129-002     .802-001     .326-003     .188-002    .123-002
            (  .416+000)  (  .132-002)  (  .821-001)  (  .334-003)  (  .193-002)  ( .126-002)
                    .277-003    .162-002     .162-002     .386-002     .386-002
                  (  .284-003)  (  .166-002)  (  .166-002)  (  .395-002)  (  .395-002)
                                             78

-------
                                                                PBMMET  OUTPUT
1030.
1040.
1050.
1100.
1110.
1120.
1130.
1140.
1150.
1200.
1210.
1220.
389.41
                400.63
                411.06
                420.77
429.84
438.33
446.32
                453.88
                461.09
468.02
                474.72
                481.17
  .416+000    .137-002     .822-001     .338-003     .194-002    .128-002
(  .422+000) (  .139-002)  (  .834-001)  (  .342-003)  (  .197-002) ( .130-002)
        .289-003    .166-002     .166-002     .395-002     .395-002
      (  .293-003) (  .169-002)  (  .169-002)  (  .401-002) t  .401-002)

  .421+000    .143-002     .833-001     .345-003     .198-002    .131-002
(  .427+000) (  .145-002)  (  .845-001)  (  .350-003)  (  .201-002) ( .133-002)
        .297-003    .168-002     .168-002     .400-002     .400-002
      (  .302-003) (  .171-002)  (  .171-002)  (  .406-002) (  .406-002)

  .429+000    .149-002     .849-001     .354-003     .203-002    .135-002
(  .431+000) (  .150-002)  (  .854-001)  (  .356-003)  (  .204-002) ( .136-002)
        .307-003    .172-002     .172-002     .407-002     .407-002
      (  .309-003) (  .173-002)  (  .173-002)  (  .410-002) (  .410-002)

  .433+000    .154-002     .858-001     .360-003     .205-002    .137-002
(  .435+000) (  .155-002)  (  .862-001)  I  .362-003)  (  .207-002) ( .138-002)
        .314-003    .173-002     .173-002      411-002     .411-002
      (  .316-003) (  .174-002)  (  .174-002)  (  .413-002) <  .413-002)

  .438+000    .159-002     .869-001     .367-003     .209-002    .140-002
(  .438+000) (  .159-002)  (  .869-001)  (  .367-003)  (  .209-002) ( .140-002)
        .321-003    .175-002     .175-002     .416-002     .416-002
      (  .321-003) (  .175-002)  (  .175-002)  (  .416-002) (  .416-002)

  .441+000    .162-002     .874-001     .370-003     .211-002    .141-002
(  .441+000) (  .162-002)  (  .874-001)  (  .370-003)  (  .211-002) ( .141-002)
        .325-003    .176-002     .176-002     .419-002     .419-002
      (  .325-003) (  .176-002)  (  .176-002)  (  .419-002) (  .419-002)

  .443+000    .164-002     .878-001     .373-003     .212-002    .143-002
(  .443+000) (  .164-002)  (  .878-001)  (  .373-003)  (  .212-002) ( .143-002)
        .328-003    .177-002     .177-002     .421-002     .421-002
      (  .328-003) (  .177-002)  (  .177-002)  (  .421-002) (  .421-002)

  .444+000    .165-002     .881-001     .375-003     .213-002    .143-002
(  .444+000) (  .165-002)  (  .881-001)  (  .375-003)  (  .213-002) ( .143-002)
        .330-003    .178-002     .178-002     .422-002     .422-002
      (  .330-003) (  .178-002)  (  .178-002)  (  .422-002) (  .422-002)

  .445+000    .166-002     .883-001     .376-003     .213-002    .144-002
(  .445+000) (  .166-002)  (  .883-001)  (  .376-003)  (  .213-002) ( .144-002)
        .331-003    .178-002     .178-002     .423-002     .423-002
      (  .331-003) (  .178-002)  (  .178-002)  (  .423-002) (  .423-002)

  .445+000    .166-002     .883-001     .376-003     .213-002    .144-002
(  .445+000) (  .166-002)  (  .833-001)  (  .376-003)  (  .213-002) f .144-002)
        .331-003    .1/8-OCc     .1/a-OOC     .4^3-002     .423-002
      (  .331-003) (  .178-002)  (  .178-002)  (  .423-002) (  .423-002)

  .441+000    .163-002     .875-001     .372-003     .211-002    .142-002
(  .445+000) (  .165-002)  (  .882-001)  (  .375-003)  (  .213-002) ( .143-002)
        .327-003    .176-002     .176-002     .419-002     .419-002
      (  .330-003) C  .178-002)  (  .178-002)  (  .422-002) (  .422-002)
                              .438+000
                                          .161-002
                                                      .868-001
                                                                  .368-003
                                                                              .209-002
                                                                                         .141-002
                                              79

-------
                                                                  PBMMET OUTPUT
1230.
1240.
1250.
1300.
1310.
 1320.
 1330.
 1340.
 1350.
 1400.
 1410.
            (  .444+000)  (  .163-002)  (  .880-001) (  .373-003) ( .212-002) ( .143-002)
                    .323-003     .175-002     .175-002    .416-002    .416-002
                  (  .328-003)  (  .177-002) (  .177-002) ( .421-002) ( .421-002)

487.37        .437+000     .159-002     .868-001     .367-003    .209-002    .140-002
            (  .442+000)  (  .160-002)  (  .877-001) (  .370-003) ( .211-002) ( .141-002)
                    .321-003     .175-002     .175-002    .416-002    .416-002
                  (  .324-003)  (  .177-002) (  .177-002) < .420-002) ( .420-002)

493.28        .439+000     .157-002     .871-001     .366-003    .209-002    .140-002
            (  .440+000)  (  .157-002)  (  .872-001) (  .367-003) ( .209-002) ( .140-002)
                    .320-003     .176-002     .176-002    .417-002    .417-002
                  (  .320-003)  (  .176-002) (  .176-002) ( .418-002) ( .418-002)

498.89        .437+000     .153-002     .867-001     .362-003    .207-002    .138-002
            (  .437+000)  (  .153-002)  (  .867-001) (  .362-003) ( .207-002) ( .138-002)
                    .315-003     .175-002     .175-002    .415-002    .415-002
                  (  .315-003)  (  .175-002) (  .175-002) ( .415-002) ( .415-002)

504.18        .432+000     .147-002     .856-001     .355-003    .204-002    .135-002
            (  .434+000)  (  .148-002)  (  .859-001)  (  .357-003)  ( .205-002) ( .136-002)
                    .307-003     .173-002     .173-002    .410-002    .410-002
                  (  .303-003)  (  .174-002)  (  .174-002)  ( .412-002)  ( .412-002)

509.12        .424+000     .141-002     .840-001     .346-003    .199-002     .131-002
            (  .430+000) (  .143-002)  (  .851-001)  (  .351-003)  ( .202-002)  (  .133-002)
                    .297-003    .170-002     .170-002     .403-002     .403-002
                  (  .301-003)  (  .172-002)  (  .172-002)  (  .408-002)  (  .408-002)

513.69        .414+000    .133-002    .819-001     .334-003     .193-002     .127-002
            (  .425+000) (  .136-002)  (  .841-001)  (  .343-003)  (  .198-002)  (  .130-002)
                    .285-003    .166-002     .166-002     .393-002     .393-002
                  (  .292-003)  (  .170-002)  (  .170-002)  (  .404-002)  (  .404-002)

517.88        .404+000    .125-002    .798-001     .323-003     .187-002     .122-002
            ( .420+000) (  .130-002) (  .829-001)  (  .335-003)  (  .194-002)  (  .127-002)
                    .272-003    .162-002    .162-002     .384-002     .384-002
                  ( .283-003)  (  .168-002)  (  .168-002)  (  .399-002)  (  .399-002)

521.66        .392+000    .116-002    .773-001     .309-003    .180-002     .116-002
            ( .414+000) (  .123-002) (  .816-001)  (  .326-003)  (  .190-002)  (  .123-002)
                    .258-003    .157-002    .157-002     .372-002    .372-002
                  ( .273-003) (  .165-002) (  .165-002)  (  .393-002)  (  .393-002)

525.02        .381+000    .108-002    .751-001    .296-003    .174-002    .111-002
            ( .407+000) ( .115-002) (  .802-001) (  .316-003)  (  .185-002)  (  .119-002)
                    .245-003    .152-002    .152-002    .362-002    .362-002
                  ( .261-003) ( .163-002) (  .163-002) (  .386-002)  (  .386-002)

527.92        .368+000    .989-003    .723-001    .281-003    .166-002    .105-002
            (  .399+000) ( .107-002) ( .785-001) (  .305-003)  (  .180-002)  (  .114-002)
                    .230-003    .147-002    .147-002    .349-002    .349-002
                  ( .249-003) ( .160-002) ( .160-002) (  .379-002) (  .379-002)

 530.35         .352+000    .893-003    .691-001    .264-003    .157-002    .982-003
             (  .390+000) ( .992-003) ( .766-001) ( .293-003) (  .174-002) (  .109-002)
                     .213-003    .141-002    .141-002    .334-002    .334-002
                                               80

-------
                                                                 PBMMET OUTPUT
1420.
1430.
1440.
1450.
1500.
1510.
1520.
1530.
1540.
1550.
1600.
                  (  .237-003)  (  .156-002)  (  .156-002) (  .371-002) ( .371-002)

532.00        .338+000    .807-003    .663-001     .249-003     .149-002    .922-003
            (  .381+000)  <  .908-003)  (  .746-001)  (  .280-003) (  .168-002) ( .104-002)
                    .198-003    .135-002     .135-002     .321-002    .321-002
                  (  .223-003)  (  .152-002)  (  .152-002) (  .362-002) ( .362-002)

532.00        .320+000    .713-003    .626-001     .231-003     .139-002    .849-003
            (  .370+000)  (  .824-003)  (  .723-001)  (  .267-003) (  .161-002) ( .980-003)
                    .181-003    .128-002     .128-002     .304-002    .304-002
                  (  .209-003)  (  .148-002)  (  .148-002) (  .352-002) ( .352-002)

532.00        .306+000    .631-003    .596-001     .215-003     .131-002    .786-003
            (  .358+000)  (  .740-003)  (  .698-001)  (  .252-003) (  .153-002) ( .921-003)
                    .165-003    .122-002     .122-002     .291-002    .291-002
                  (  .194-003)  (  .143-002)  (  .143-002) (  .340-002) ( .340-002)

532.00        .290+000    .551-003    .563-001     .199-003     .122-002    .720-003
            (  .345+000)  (  .656-003)  (  .671-001)  (  .237-003) (  .146-002) ( .858-003)
                    .150-003    .116-002     .116-002     .Z75-002    .275-002
                  (  .178-003)  (  .138-002)  (  .138-002) (  .328-002) ( .328-002)

532.00        .277+000    .480-003    .536-001     .185-003     .114-002    .662-003
            (  .331+000)  (  .574-003)  (  .641-001)  (  .221-003) (  .137-002) ( .792-003)
                    .136-003    .111-002     .111-002     .263-002    .263-002
                  (  .163-003)  (  .133-002)  (  .133-002) (  .315-002) ( .315-002)

532.00        .260+000    .408-003    .502-001     .168-003     .105-002    .597-003
            (  .316+000)  (  .495-003)  (  .609-001)  (  .204-003) (  .128-002) ( .724-003)
                    .121-003    .104-002     .104-002     .247-002    .247-002
                  (  .146-003)  (  .126-002)  (  .126-002) (  .300-002) ( .300-002)

532.00        .243+000    .341-003    .466-001     .152-003     .961-003    .532-003
            (  .299+000)  (  .419-003)  (  .574-001)  (  .187-003) (  .118-002) ( .655-003)
                    .106-003    .972-003     .972-003     .231-002    .231-002
                  (  .130-003)  (  .120-002)  (  .120-002) (  .284-002) ( .284-002)

532.00        .226+000    .280-003    .431-001     .136-003     .870-003    .471-003
            (  .280+000)  (  .348-003)  (  .536-001)  (  .169-003) (  .108-002) ( .584-003)
                    .919-004    .903-003     .903-003     .215-002    .215-002
                  (  .114-003)  (  .112-002)  (  .112-002) (  .266-002) ( .266-002)

532.00        .206+000    .223-003    .391-001     .119-003     .770-003    .406-003
            (  .260+000)  (  .283-003)  (  .494-001)  (  .151-003) (  .975-003) ( .513-003)
                    .777-004    .822-003     .822-003     .195-002    .195-002
                  (  .983-004)  (  .104-002)  (  .104-002) (  .247-002) ( .247-002)

532.00        .185+000    .174-003    .349-001     .102-003     .672-003    .344-003
            (  .238+000)  (  .224-003)  (  .449-0011  (  .132-003) (  .865-003) ( .443-003)
                    .645-004    .739-003     .739-003     .176-002    .176-002
                  (  .830-004)  (  .951-003)  (  .951-003) (  .226-002) ( .226-002)

532.00        .165+000    .133-003    .310-001     .866-004     .582-003    .290-003
            (  .213+000)  (  .172-003)  (  .400-001)  (  .112-003) (  .752-003) ( .374-003)
                    .530-004    .661-003     .661-003     .157-002    .157-002
                  (  .684-004)  (  .853-003)  (  .853-003) (  .203-002) ( .203-002)
                                              81

-------
                                                              PBMMET OUTPUT
1610.
1620.
1630.
1640.
1650.
1700.
 1710.
 1720.
 1730.
 1740.
 1750.
532.00        .148+000     .101-003     .275-001    .724-004    .503-003    .242-003
            (  .187+000)  (  .128-003)  (  .348-001) ( .918-004) (  .638-003) (  .307-003)
                    .432-004     .591-003     .591-003    .140-002    .140-002
                  (  .548-004)  (  .749-003) (  .749-003) ( .178-002) (  .178-002)

532.00        .128+000     .732-004     .236-001    .581-004    .421-003    .195-003
            (  .160+000)  (  .918-004)  (  .296-001) ( .728-004) (  .527-003) (  .245-003)
                    .339-004     .512-003     .512-003    .122-002    .122-002
                  (  .425-004)  (  .642-003) (  .642-003) ( .152-002) (  .152-002)

532.00        .110+000     .521-004     .202-001    .460-004    .350-003    .156-003
            (  .134+000)  (  .630-004)  (  .244-001) ( .557-004) (  .424-003) (  .189-003)
                    .263-004     .442-003     .442-003    .105-002    .105-002
                  (  .319-004)  (  .535-003) (  .535-003) ( .127-002) (  .127-002)

525.31        .927-001     .356-004     .168-001    .354-004    .284-003    .122-003
            (  .108+000)  (  .415-004)  (  .196-001) ( .413-004) (  .332-003) (  .142-003)
                    .198-004     .371-003     .371-003    .881-003    .881-003
                  (  .232-004)  (  .433-003) (  .433-003) ( .103-002) (  .103-002)

494.34        .719-001     .227-004     .130-001    .256-004    .216-003    .888-004
            (  .836-001)  (  .263-004)  (  .151-001) ( .297-004) (  .251-003) (  .103-003)
                    .140-004     .288-003     .288-003    .683-003    .683-003
                  (  .163-004)  (  .335-003)  (  .335-003) ( .795-003) (  .795-003)

463.38        .512-001     .136-004     .928-002    .175-004    .152-003    .601-004
            (  .606-001)  (  .161-004)  (  .110-001)  ( .208-004) ( .180-003) ( .712-004)
                    .917-005     .205-003     .205-003    .486-003    .486-003
                  (  .109-004)  (  .242-003)  (  .242-003)  ( .576-003) ( .576-003)

432.42        .314-001     .735-005     .579-002    .112-004    .936-004    .353-004
            (  .388-001)  (  .907-005)  (  .714-002)  ( .138-004) ( .116-003) ( .436-004)
                    .522-005     .126-003     .126-003    .298-003    .298-003
                  (  .645-005)  (  .155-003)  (  .155-003)  ( .368-003) ( .368-003)

401.45        .145-001    .275-005     .282-002     .651-005    .448-004    .148-004
            (  .178-001)  (  .337-005)  (  .346-002)  (  .799-005) ( .550-004) ( .182-004)
                    .202-005     .579-004     .579-004    .138-003    .138-003
                  (  .248-005)  (  .710-004)  (  .710-004)  ( .169-003) ( .169-003)

370.49        .000        .000        .000         .000         .000        .000
            (-.275-002) (-.275-005)  (-.159-003)  (  .255-005) (-.531-005) (-.737-005)
                    .000        .000        .000         .000         .000
                  (-.157-005)  (-.110-004)  (-.110-004)  (-.261-004) (-.261-004)

339.53        .000        .000        .000        .000        .000         .000
            (-.235-001) (-.110-004)  (-.386-002)  (-.355-005) (-.690-004) (-.356-004)
                    .000        .000        .000        .000         .000
                  (-.623-005) (-.939-004)  (-.939-004)  (-.223-003) (-.223-003)

314.60        .000        .000        .000        .000        .000         .000
            (-.453-001) (-.233-004)  (-.785-002)  (-.117-004)  (-.140-003) (-.693-004)
                    .000        .000        .000        .000         .000
                  (-.121-004) (-.181-003)  (-.181-003)  (-.431-003) (-.431-003)
 1800.
 308.78        .000         .000        .000        .000        .000        .000
             (-.691-001)  (-.413-004) (-.123-001) (-.238-004) (-.224-003) (-.111-003)

                     .000        .000        .000        .000        .000
                  (-.196-004) (-.277-003) (-.277-003) (-.657-003) (-.657-003)
                                            82

-------
INPUT DATA - PBMAQE EXAMPLE  PROBLEM
1
2
3
4
5
6
7
8
9
10
11
12
13
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
AIR QUALITY AND EMISSIONS ST. LOUIS 76275
20.0 25.0
6
5
1
5 5
1 1
553
CO NO N02 03 HO
CO 1.6223
NO .1239
N02 .0391
NMHC 1.1991
03 .0025
H20 7878.7730
CO
.66478 .
. 38884 .
NO
.04121 .
.00255 .
N02
.01933 .
.02562 .
NMHC
.60496 .
.27979 .
03
.01018 .
.13818 .
03
.06300 .
.06300 .
CO
1.77063 3.
1.40420 1.
NO
.12960 .
.00276 .
N02
.03824 .
.05671 .
NMHC
1.20173 1.
.53538 .
03
.00250 .
.18078 .
CO
41741.79
43707.63
NOX
4924.99
6712.68
THC
9771.36

94666
54567

03570
00261

02250
02373

52997
27674

00505
14391

06300
06300

30528 4
62544 2

18725
003SO

04084
06103

35853 1
58416 1

00250
16096

72303.
50127.

7217.
7449.

13836.

.88844
.89854

.03076
.00298

.02729
.03179

.30059
.40058

.01328
.11388

.06300
.06300

.01328
.92169

.16782
.02440

.05692
.10773

.48753
.03837

.00271
.08373


.80268
2.20757

.01685
.03592

.04307
.05614

.29770
.44804

.02404
.10320

.06300
.06300

3.46760
5.76281

.10554
.06017

.08629
.16397

1.20917
2.28581

.00701
.01287

22 65620.24
14 61928.40


68 7270.63
48 7414.50


15 14863.21

.81451
2.40522

.01240
.01368

.04161
.06787

.28063
.81160

.03312
.09493

.06300
.06300

2.69850
7.84034

.03489
.11055

.10230
.16908

.99288
2.91273

.03225
.01084

37965.50
57936.70

6224.52
7067.02

11771.58

.80689 .


.00489 .


.02248 .


.28063 .


.05421 .


.06300 .


2.29946 2.


.01420 .


.09985 .


. 95591 .


.06871 .


37311.44
36420.60

6057.58
3770.49

11668.45
                                                               06851   .27964   .31721   .42426
                                                               00250   .00250   .00250   .00250
                                                               00979   .00783   .00936   .00342
                                                               21800   .15500   .14700   .17874
                                                               08282   .10150   .10375   .12857
                                                               06300   .06300   .06300   .06300
                                                               12176 1.48728 1.36505  1.38847
                                                               00651  .00296   .00298  .00273
                                                               08254  .05818  .05340   .05142
                                                               96199  .59593  .48726   .53084
                                                              .10298  .13461  .15853  .18320
                                                                39966.64  41547.18  40442.05
                                                                 6287.49   6465.04   6339.62
                                                                12069.51  12295.97  12143.83
                                         83

-------
INPUT DATA - PBMAQE EXAMPLE PROBLEM

    57        12620.04  13714.90   15035.52    8548.48    6399.18
    58      HCO
    59        58282.83  86591.98   78273.55   55688.74   53961.63  56016.37  57643.76   56539.04
    60        59870.05  66573.90   76041.83   56501.06   41390.16
    61      HC1
    62        38788.37  62325.80   54292.58   36443.51   35828.05  38174.78  39541.86   38628.43
    63        41433.05  47186.80   55084.16   45865.09   32562.54
    64      HC2
    65        52702.99  75766.95   81009.75   63490.92   63210.23  65640.60  66926.97   66066.33
    66        68787.98  75366.50   82637.54   46592.41   35838.98
    67      HC3
    68        13972.26  19519.45   19183.75   14945.35   14764.24  15292.28  15616.36   15399.65
    69        16060.23  17382.19   19257.15   12828.51    9115.62
    70      HC4
    71        15851.06  22445.79   26167.54   21256.50   21095.89  21769.87  22127.62   21887.91
    72        22645.74  24462.51   26629.47   13949.07   10513.27
    73      CO
    74         7915.04   7922.14    7931.76    7940.81    7944.19    7932.51    7930.35    7934.00
    75         7941.62   7941.66    7933.38    7933.58    7934.12
    76      NOX
    77         1367.89   1499.07    1671.33    1821.69    1845.21    1685.55    1645.74    1710.05
    78         1820.21   1828.15    1695.69    1701.91    1710.29
    79      THC
    80         1902.87   1904.82    3365.71    3368.31    3368.95    3365.87    3365.22    3366.33
    81         3368.43   3368.38    3366.18    3343.57    3343.75
    82      HCO
    83         7963.88   8034.24   10604.99   10698.35   10721.58  10610.57  10587.33   10627.30
    84        10702.67  10700.84   10622.01   10600.06   10606.53
    85      HC1
    86         2238.85   2241.20    2413.33    2416.45    2417.22    2413.52    2412.74    2414.08
    87         2416.59   2416.53    2413.90    2413.92    2414.14
    88      HC2
    89         8148.96   8151.30   16522.59   16525.70   16526.48  16522.78  16522.00   16523.33
    90        16525.85  16525.79   16523.07   16344.39   16344.60
    91      HC3
    92           33.19     35.53      38.86      41.97     42.74      39.04      38.27      39.60
    93           42.11     42.05      39.43      39.45     39.66
    94      HC4
    95         6677.94   6678.72   11800.71   11801.75   11802.01  11800.77  11800.52   11800.96
    96        11801.80  11801.78   11800.88   11776.00   11776.08
                                       84

-------
                PBMAQE --  AIR  QUALITY/EMISSIONS PREPROCESSOR FOR THE PHOTOCHEMICAL BOX MODEL
                *************************************************************#*****»*
                 AIR QUALITY AND  EMISSIONS     ST. LOUIS  76375

                SUMMARY OF CONTROLS:
                  NUMBER  OF  INITIAL CONDITION SPECIES SPECIFIED =    6

                  NUMBER  OF  TOP BOUNDARY CONDITION SPECIES SPECIFIED =     1

                  NUMBER  OF  LATERAL BOUNDARY CONDITION SPECIES SPECIFIED  =

                  NUMSER  OF  OBSERVED SPECIES SPECIFIED =    5

                  NUMBER  OF  SPECIES SPECIFIED FOR PRINTER PLOTS =    5
OO
cn
DEFAULT HC SPECIATION FACTORS USED FOR INIT.  NMHC =
                                       .0440000  .0263000  .0394000  .0786000  .0608000  .0202000  .0149000  .0099000

DEFAULT HC SPECIATION FACTORS USED FOR BOUND. COND. NMHC =
                                       .0440000  .0263000  .0394000  .0766000  .0608000  .0202000  .0149000  .0099000

DEFAULT HC SPECIATION FACTORS USED FOR OBSERVED NMHC =
                                       .0440000  .0263000  .0394000  .0786000  .0608000  .0202000  .0149000  .0099000
                  SOURCE  EMISSIONS  ARE SPECIFIED

                  POINT SOURCES ARE SEPARATELY SPECIFIED

                  RATIO OF  N02/NOX  IN AREA AND LINE SOURCES  =

                  RATIO OF  N02/NOX  IN POINT SOURCES =       .1000

                  RATIO OF  CH4/THC  IN AREA AND LINE SOURCES  =

                  RATIO OF  CH4/THC  IN POINT SOURCES =       .0600
                                                 .1000
                                                 .0000
                                                                                                                   -o
                                                                                                                   CO
                                                                                                                   .0
                                                                                                                   m
                  AIR  QUALITY  VALUES  INPUT ON UNIT NUMBER   5

                  SOURCE EMISSIONS VALUES INPUT ON UNIT NUMBER   5

                  CARD-IMAGE OUTPUT DATA STORED ON UNIT NUMBER   3
                  SIZE OF HORIZONTAL  SIDE  OF  PBM  DOMAIN  (KM)  =     20.0000

                  AVERAGE AMBIENT TEMPERATURE DURING SIMULATION (DEG-C)  =

                  NUMBER OF  HOURS OF  DATA  TO  BE PROCESSED  =     13
                                                           25.0000

-------
                AIR QUALITY AND EMISSIONS
                                              ST. LOUIS  76275
00
              SPECIFIED INITIAL CONCENTRATIONS (FOR 0500 L.S.T.):

                  SPECIES   CONCENTRATION (PPM)
CO
NO
NO a
N!1HC
NONR
ETH
OLE
PAR
FORM
ALD
ARO
TOL
03
H20
1.622300
.123900
.039100
1.199100
.052760
.031536
.047245
.094249
.072905
.024222
.017867
.011871
.002500
7878.773010
                AIR QUALITY AND EMISSIONS

              TOP BOUNDARY CONCENTRATIONS:
                     ST.  LOUIS   76275
              SPECIES   CONCENTRATIONS (PPM)  DUPING  SPECIFIED HOURS  (L.S.T.)
                            5-6       6-7       7-8       8-9        9-10       10-11       11-12       12-13       13-14       14-15

              03         .6300-001  .6300-001  .6300-001   .6300-001   .6300-001   .6300-001   .6300-001   .6300-001   .6300-001   .6300-001
              03
  15-16      16-17      17-18
.6300-001  .6300-001   .6300-001
                                                                                                                                    "O
                                                                                                                                    DO
                                                                                                                                   JO
                                                                                                                                    m
                                                                                                                                    o

-------
             AIR QUALITY AND EMISSIONS     ST.  LOUIS   76275



           LATERAL BOUNDARY CONCENTRATIONS:



           SPECIES   CONCENTRATIONS (PPM)  DURING SPECIFIED HOURS (L.S.T.)

                         5-6       6-7       7-8      8-9       9-10
10-11
                      12-13
                                 13-1*
                                            14-15
CO
NO
NO 2
NMHC
HOUR
ETH
OLE
PAR
FORM
ALD
ARO
TOL
03
.6643+000
.4121-001
.1933-001
.6050+000
.2662-001
.1591-001
.2384-001
.4755-001
.3678-001
.1222-001
.9014-002
.5989-002
.1018-001
.9467+000
.3570-001
.2250-001
.5300+000
.2332-001
. 1394-001
.2088-001
.4166-001
.3222-001
.1071-001
.7897-002
.5247-002
.5050-002
.8884+000
.3076-001
.2729-001
.3006+000
.1323-001
.7906-002
.1184-001
.2363-001
.1828-001
.6072-002
.4479-002
.2976-002
.1328-001
.8027+000
.1685-001
.4307-001
.2977+000
.1310-001
.7830-002
.1173-001
.2340-001
.1810-001
.6014-002
.4436-002
.2947-002
.2404-001
.8145+000
.1240-001
.4161-001
.2806+000
.1235-001
.7381-002
.1106-001
.2206-001
.1706-001
.5669-002
.4181-002
.2778-002
.3312-001
.8069+000
.4890-002
.2248-001
.2806+000
.1235-001
.7381-002
.1106-001
.2206-001
.1706-001
.5669-002
.4181-002
.2778-002
.5421-001
.6851-001
.2500-002
.9790-002
.2180+000
.9592-002
.5733-002
.8589-002
.1713-001
.1325-001
.4404-002
.3248-002
.2158-002
.8282-001
.2796+000
.2500-002
.7830-002
.1550+000
.6820-002
.4076-002
.6107-002
.1218-001
.9424-002
.3131-002
.2309-002
.1534-002
.1015+000
.3172+000
.2500-002
.9360-002
.1470+000
.6468-002
.3866-002
.5792-002
.1155-001
.8938-002
.2969-002
.2190-002
.1455-002
.1037+000
.4243+000
.2500-002
.3420-002
.1787+000
.7865-002
.4701-002
.7042-002
.1405-001
.1087-001
.3611-002
.2663-002
.1770-002
.1286+000
00

CO
NO
N02
NMHC
rONR
ETH
OLE
PAR
FORM
ALD
ARO
TOL
03
15-16
.3888+000
.2550-002
.2562-001
.2798+000
.1231-001
.7358-002
.1102-001
.2199-001
.1701-001
.5652-002
.4169-002
.2770-002
.1382+000
16-17
.5457+000
.2610-002
.2373-001
.2767+000
.1218-001
.7278-002
.1090-001
.2175-001
.1683-001
.5590-002
.4123-002
.2740-002
.1439+000
17-18
.8985+000
.2980-002
.3179-001
.4006+000
.1763-001
.1054-001
.1578-001
.3149-001
.2436-001
.8092-002
.5969-002
.3966-002
.1139+000
                                                                                                                                  CO
                                                                                                                                  JO
                                                                                                                                  m

                                                                                                                                  o
                                                                                                                                  c:

-------
              AIR  QUALITY AND  EMISSIONS

            OBSERVED  CONCENTRATIONS:
                      ST. LOUIS  76275
            SPECIES
CONCENTRATIONS (PPM) DURING SPECIFIED HOURS (L.S.T.)

    5-6       6-7       7-8       8-9       9-10
                                                                                10-11
11-12
                                                                                                      12-13
                                                                                                                            14-15
CO
NO
N02
MMHC
NOS'R
ETH
OLE
PAR
FORM
ALO
ARO
TOL
03
.1771+001
.1296+000
.3824-001
.1202+001
.5288-001
.3161-001
.4735-001
.9446-001
.7307-001
.2427-001
.1791-001
.1190-001
.2500-002
.3305+001
.1872+000
.4084-001
.1359+001
.5978-001
.3573-001
.5353-001
.1068+000
.8260-001
.2744-001
.2024-001
.1345-001
.2500-002
.4013+001
.1678+000
.5692-001
.1488+001
.6545-001
.3912-001
.5861-001
.1169+000
.9044-001
.3005-001
.2216-001
.1473-001
.2710-002
.3468+001
.1055+000
.8629-001
.1209+001
.5320-001
.3180-001
.4764-001
.9504-001
.7352-001
.2443-001
.1802-001
.1197-001
.7010-002
.2699+001
.3489-001
.1023+000
.9929+000
.4369-001
.2611-001
.3912-001
.7804-001
.6037-001
.2006-001
.1479-001
.9830-002
.3225-001
.2299+001
.1420-001
.9985-001
.9559+000
.4206-001
.2514-001
.3766-001
.7513-001
.5812-001
.1931-001
.1424-001
.9464-002
.6871-001
.2122+001
.6510-002
.6254-001
.9620+000
.4233-001
.2530-001
.3790-001
.7561-001
.5849-001
.1943-001
.1433-001
.9524-002
.1030+000
.1487+001
.2960-002
.5818-001
.5959+000
.2622-001
.1567-001
.2348-001
.4684-001
.3623-001
.1204-001
.8879-002
.5900-002
.1346+000
.1365+001
.2980-002
.5340-001
.4873+000
.2144-001
.1281-001
.1920-001
.3830-001
.2963-001
.9843-002
.7260-002
.4824-002
.1585+000
.1388+001
.2730-002
.5142-001
.5308+000
.2336-001
.1396-001
.2092-001
.4172-001
.3228-001
.1072-001
.7910-002
.5255-002
.1832+000
00
00

CO
NO
N02
NMHC
NONR
ETH
OLE
PAR
FORM
ALD
ARO
TOL
03
15-16
.1404+001
.2760-002
.5671-001
.5354+000
.2356-001
.1408-001
.2109-001
.4208-001
.3255-001
.1081-001
.7977-002
.5300-002
.1808+000
16-17
.1625+001
.3800-002
.6103-001
.5842+000
.2570-001
.1536-001
.2302-001
.4591-001
.3552-001
.1180-001
.8704-002
.5783-002
.1610+000
17-18
.2922+001
.2440-001
.1077+000
.1038+001
.4569-001
.2731-001
.4091-001
.8162-001
.6313-001
.2098-001
.1547-001
.1028-001
.8373-001
                                                                                                                                  DO


                                                                                                                                  .O
                                                                                                                                  m

                                                                                                                                  o
                                                                                                                                  c:
                                                                                                                                  -H

-------
              AIR QUALITY AND EMISSIONS
ST. LOUIS  76275
            INPUT AREA AND LINE SOURCE EMISSIONS:
            SPECIES
                      EMISSION RATES (PPM-M / MIN) DURING SPECIFIED HOURS (L.S.T.)
                          5-6       6-7       7-8       8-9       9-10      10-11
                                               11-12
                                                           12-13
                                                                                 14-15
CO
NOX
THC
HCO
HC1
HC2
HC3
HC4
.1519+001
.1091+000
.7112+000
.5939-001
.3953-001
.5371-001
.1424-001
.1615-001
.2631+001
.1599+000
.1007+001
.8824-001
.6351-001
.7721-001
.1989-001
.2287-001
.2388+001
.1611+000
.1082+001
.7976-001
.5532-001
.8255-001
.1955-001
.2667-001
.1382+001
.1379+000
.8568+000
.5675-001
.3714-001
.6470-001
.1523-001
.2166-001
.1358*001
.1342+000
.8493+000
.5499-001
.3651-001
.6441-001
.1504-001
.2150-001
.1455+001
.1393+000
.8785+000
.5708-001
.3890-001
.6689-001
.1558-001
.2218-001
.1512+001
.1432+000
.8950+000
.5874-001
.4029-001
.6820-001
.1591-001
.2255-001
.1472+001
.1404+000
.8839+000
.5761-001
.3936-001
.6732-001
.1569-001
.2230-001
.1591+001
.1487+000
.9186+000
.6101-001
.4222-001
.7010-001
.1637-001
.2308-001
.1824+001
.1650+000
.9983+000
.6784-001
.4808-001
.7680-001
.1771-001
.2493-001
CX5

CO
NOX
THC
HCO
HC1
HC2
HC3
HC4
15-16
.2254+001
.1642+000
.1094+001
.7749-001
.5613-001
.8421-001
.1962-001
.2714-001
16-17
.2109+001
.1566+000
.6222+000
.575S-001
.4674-001
.4748-001
.1307-001
.1421-001
17-18
.1325+001
.8353-001
.4658+000
.4218-001
.3320-001
.3652-001
.9289-002
.1071-001
                                                                                                                                    CO

                                                                                                                                    1
                                                                                                                                    o
                                                                                                                                    c
                                                                                                                                    -o

-------
  AIR QUALITY AND EMISSIONS     ST.  LOUIS  76275


INPUT POINT SOURCE EMISSIONS:
SPECIES
          EMISSION RATES (PPM-M / MIN) DURING SPECIFIED HOURS CL.S.T.)

              5-6       6-7       7-8       8-9       9-10      10-11
11-12
12-13
13-14
                                 14-15
CO
NOX
THC
HCO
HC1
HC2
HC3
HC4
.2881+000
.3030-001
.1385+000
.8115-002
.2281-002
. 830<+-002
.3382-004
.6805-002
.2883+000
.3321-001
.1336+000
.8187-002
.2284-002
.8306-002
.3621-004
.6806-002
.2887+000
.3702-001
.2450+000
.1081-001
.2459-002
.1684-001
.3960-004
.1203-001
.2890+000
.4035-001
.2452+000
.1090-001
.2462-002
.1684-001
.4277-004
.1203-001
.2891+000
.4088-001
.2452+000
.1093-001
.2463-002
.1684-001
.4355-004
.1203-001
.2887+000
.3734-001
.2450+000
.1081-001
.2459-002
.1684-001
.3978-004
.1203-001
.2886+000
.3646-001
.2449+000
.1079-001
.2459-002
.1684-001
.3900-004
.1202-001
.2887+000
.3788-001
.2450+000
.1083-001
.2460-002
.1684-001
.4035-004
.1203-001
.2890+000
.4032-001
.2452+000
.1091-001
.2463-002
.1684-001
.4291-004
.1203-001
.2890+000
.4050-001
.2452+000
.1090-001
.2462-002
.1684-001
.4285-004
.1203-001

CO
NOX
THC
HCO
HC1
HC2
HC3
HC4
15-16
.2887+000
.3756-001
.2450+000
.1082-001
.2460-002
.1684-001
.4018-004
.1203-001
16-17
.2687+000
.3770-001
,2434+000
.1080-001
.2460-002
.1666-001
.4020-004
.1200-001
17-18
.2887+000
.3789-001
.2434+000
.1081-001
.2460-002
.1666-001
.4041-004
.1200-001
                                                                                                                        DO

                                                                                                                        3="
                                                                                                                        JO
                                                                                                                        m

-------
  AIR QUALITY AND EMISSIONS

TOTAL EMISSIONS OUTPUT:
ST. LOUIS  76275
SPECIES   EMISSION RATES (PPM-M / MIN)  DURING SPECIFIED HOURS (L.S.T.)
              5-6       6-7       7-8       8-9       9-10      10-11
                                                                               11-12
                                                                                          12-13
                                                                                                     13-14
CO
NO
N02
NMHC
NONR
ETH
OLE
PAR
FCRM
ALD
ARO
TOL
.1807+001
.1255+000
.1394-001
.8414+000
.6751-001
.1581-001
.2600-001
.6201-001
.1071-001
.3566-002
.1309-001
.9863-002
.2920+001
.1738+000
.1931-001
.1137+001
.9643-001
.2540-001
.4039-001
.8551-001
.1495-001
.4980-002
.1713-001
.1255-001
.2677+001
.1783+000
.1981-001
.1312+001
.9057-001
.2213-001
.3565-001
.9939-001
.1469-001
.4895-002
.2201-001
.1668-001
.1671+001
.1604+000
.1782-001
.1087+001
.6765-001
.1485-001
.2474-001
.8154-001
.1146-001
.3816-002
.1901-001
.1468-001
.1647+001
.1576+000
.1751-001
.1080+001
.6591-001
.1460-001
.2437-001
.8125-001
.1132-001
.3770-002
.1891-001
.1461-001
.1743+001
.1590+000
.1766-001
.1109+001
.6789-001
.1556-001
.2580-001
.8373-001
.1172-001
.3904-002
.1932-001
.1489-001
.1801+001
.1617+000
.1797-001
.1125+001
.6953-001
.1612-001
.2663-001
.8504-001
.1197-001
.3986-002
.1954-001
.1503-001
.1761+001
.1605+000
.1783-001
.1114+001
.6844-001
.1575-001
.2608-001
.8416-001
.1180-001
.3931-002
.1940-001
.1493-001
.1680+001
.1701+000
.1890-001
.1149+001
.7191-001
.1689-001
.2780-001
.8694-001
.1231-001
.4100-002
.1986-001
.1524-001
.2113+001
.1850+000
.2055-001
.1229+001
.7874-001
.1923-001
.3131-001
.9364-001
.1332-001
.4437-002
.2097-001
.1598-001

CO
NO
N02
NMHC
NCHR
ETH
OLE
PAR
FORM
ALD
ARO
TOL
15-16
.2543+001
.1816+000
.2018-001
.1325+001
.8831-001
.2245-001
.3614-001
.1010+000
.1475-001
.4914-002
.2229-001
.1687-001
16-17
.2397+001
.1748+000
.1943-001
.8510+000
.6838-001
.1869-001
.3050-001
.6413-001
.9836-002
.3276-002
.1453-001
.1169-001
17-18
.1614+001
.1093+000
.1214-001
.6946+000
.5299-001
.1328-001
.2238-001
.5318-001
.6999-002
.2330-002
.1243-001
.1029-001
                                                                     AIR  QUALITY AND  EMISSIONS

                                                                   SPECIES  TO BE PLOTTED BY PBM:
                                                                   ST. LOUIS  76275
                                                                                                                        DO
.0
m
o
c:
                                                                   CO
                                                                   NO
                                                                   N02
                                                                   03
                                                                   HO

-------
INPUT DATA - PBM EXAMPLE  PROBLEM
1
2
3
ft
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
PBM - DAY 76275 -
Oil
20.0
1.58
.48
11.10
27.80
500.

510.

520.

530.

540.

550.

600.

610.

620.

630.

640.

650.

700.

710.

720.

730.

740.

750.

800.

810.

820.

830.

840.

850.

900.

1.
r
11.
28.
100.

100.

100.

100.

100.

100.

100.

100.

10/01/76
000

68
71
60
50
00

00

00

00

00

00

00

00

100.29

101.


,24

102.96


105.54

109,


.11

113.77


119.64

126

135

145

157

170

185

200

216

233

250

.85

.50

.74

.56

.80

.25

.69

.92

.73

.91

1.51
.79
14.50
28.70
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.1610-002
.0000
.1089-001
.1606-005
.2432-001
.4215-005
.4118-001
.7759-005
.5762-001
.1181-004
.7652-001
.1722-004
.9557-001
.2374-004
.1158+000
.3163-004
.1345+000
.4019-004
.1526+000
.4956-004
.1714+000
.6025-004
.1920+000
.7281-004
.2131+000
.8680-004
.2335+000
.1015-003
.2502+000
.1156-003
.2669+000
.1303-003
.2831+000
.1452-003
.3010+000
0 1

.86
.89
17.80
28.20
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.6439-005
.2170-005
.4358-004
.6009-005
.9727-004
.1182-004
.1647-003
.1971-004
.2305-003
.3172-004
.3061-003
.4800-004
.3823-003
.6957-004
>631-003
.9537-004
.5381-003
.1262-003
.6105-003
.1640-003
.6856-003
.2109-003
.7679-003
.2661-003
.8526-003
.3280-003
.9338-003
.3915-003
.1001-002
.4609-003
.1067-002
.5348-003
.1132-002
.6172-003
0 1

.39
.90
20.60
26.10
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.5685-003
.6439-005
.2094-002
.4358-004
.4505-002
.9727-004
.7544-002
.1647-003
.1053-001
.2305-003
.1401-001
.3061-003
.1760-001
.3823-003
.2145-001
.4631-003
.2509-001
.5331-003
.2864-001
.6105-003
.3234-001
.6856-003
.3642-001
.7679-003
.4064-001
.8526-003
.4472-001
.9338-003
.4812-001
.1001-002
.5153-001
.1067-002
.5485-001
.1132-002
.5851-001


.39

23.50

.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.8500-005
.1529-004
.4862-005
.1035-003
.5751-005
.2310-003
.7646-005
.3912-003
.1131-004
.5474-003
.1870-004
.7269-003
.3031-004
.9079-003
.4571-004
.1100-002
.6244-004
.1278-002
.7939-004
.1450-002
.9622-004
.1628-002
.1133-003
.1824-002
.1303-003
.2025-002
.1469-003
.2218-002
.1617-003
.2377-002
.1771-003
.2535-002
.1927-003
.2689-002
.2101-003


.80

25.50

.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.5892-005
.1529-004
.3343-004
.1035-003
.7391-004
.2310-003
.1257-003
.3912-003
.1785-003
.5474-003
.2422-003
.7269-003
.3108-003
.9079-003
.3875-003
.1100-002
.4634-003
.1276-002
.5406-003
.1450-002
.6239-003
.1628-002
.7179-003
.1824-002
.8182-003
.2025-002
.9184-003
.2218-002
.1007-002
.2377-002
.1096-002
.2535-002
.1185-002
.2689-002
.1281-002


.09

26.90

.0000

.0000

.0000

.0000

.0000

.0000

.0000

.0000

.1151-004

.2828-004

.5043-004

.7445-004

.1051-003

.1403-003

.1814-003

.2244-003

.2700-003

.3207-003

.3793-003

.4434-003

.5096-003

.5708-003

.6341-003

.6977-003

.7669-003
                                         92

-------
INPUT DATA - PBM EXAMPLE  PROBLEM
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113

910.

920.

930.

940.

950.

1000.

1010.

1020.

1030.

1040.

1050.

1100.

1110.

1120.

1130.

1140.

1150.

1200.

1210.

1220.

1230.

1240.

1250.

1300.

1310.

1320.

1330.

1340.


268

285

302

319

335

350

364

377

389

400

411

420

429

438

446

453

461

468

474

481

487

493

498

504

509

513

517

521


.26

.57

.64

.24

.19

.26

.30

.32

.41

.63

.06

.77

.84

.33

.32

.88

.09

.02

.72

.17

.37

.28

.89

.18

.12

.69

.88

.66

.1615-003
.3168+000
.1770-003
.3331+000
.1932-003
.3471+000
.2083-003
.3613+000
.2236-003
.3713+000
.2363-003
.3838+000
.2506-003
.3962+000
.2647-003
.4059+000
.2770-003
.4160+000
.2893-003
.4209+000
.2975-003
.4288+000
.3073-003
.4328+000
.3138-003
.4384+000
.3208-003
.4409+000
.3250-003
.4428+000
.3281-003
.4441+000
.3302-003
.4448+000
.3311-003
.4450+000
.3310-003
.4407+000
.3270-003
.4376+000
.3232-003
.4374+000
.3209-003
.4394+000
.3196-003
.4372+000
.3146-003
.4320+000
.3069-003
.4244+000
.2970-003
.4140+000
.2847-003
.4039+000
.2723-003
.3917+000
.2582-003
.1204-002
.7000-003
.1267-002
.7879-003
.1332-002
.8738-003
.1388-002
.9624-003
.1445-002
.1041-002
.1485-002
.1128-002
.1535-002
.1214-002
.1585-002
.1293-002
.1624-002
.1371-002
.1664-002
.1428-002
.1684-002
.1492-002
.1715-002
.1538-002
.1731-002
.1585-002
.1754-002
.1615-002
.1764-002
.1638-002
.1771-002
.1652-002
.1776-002
.1658-002
.1779-002
.1656-002
.1780-002
.1632-002
.1763-002
.1606-002
.1750-002
.1586-002
.1750-002
.1567-002
.1758-002
.1528-002
.1749-002
.1474-002
.1728-002
.1407-002
.1698-002
.1329-002
.1656-002
.1249-002
.1615-002
.1162-002
.1567-002
.1204-002
.6176-001
.1267-002
.6510-001
.1332-002
.6801-001
.1388-002
.7093-001
.1445-002
.7303-001
.1485-002
.7561-001
.1535-002
.7815-001
.1585-002
.8015-001
.1624-002
.8224-001
.1664-002
.8327-001
.1684-002
.8491-001
.1715-002
.8576-001
.1731-002
.8690-001
.1754-002
.8744-001
.1764-002
.8784-001
.1771-002
.8812-001
.1776-002
.8827-001
.1779-002
.8831-001
.1780-002
.8746-001
.1763-002
.8682-001
.1750-002
.8676-001
.1750-002
.8712-001
.1758-002
.8665-001
.1749-002
.8557-001
.1728-002
.8401-001
.1698-002
.8187-001
.1656-002
.7979-001
.1615-002
.7730-001
.1567-002
.2859-002
.2263-003
.3010-002
.2432-003
.3164-002
.2587-003
.3298-002
.2742-003
.3432-002
.2864-003
.3527-002
.3005-003
.3646-002
.3143-003
.3764-002
.3260-003
.3856-002
.3377-003
.3952-002
.3449-003
.3998-002
.3542-003
.4074-002
.3599-003
.4112-002
.3665-003
.4165-002
.3702-003
.4188-002
.3730-003
.4206-002
.3748-003
.4219-002
.3757-003
.4226-002
.3757-003
.4227-002
.3716-003
.4187-002
.3681-003
.4157-002
.3665-003
.4155-002
.3664-003
.4174-002
.3624-003
.4153-002
.3554-003
.4104-002
.3462-003
.4032-002
.3344-003
.3933-002
.3225-003
.3837-002
.3083-003
.3721-002
.2859-002
.1368-002
.3010-002
.1458-002
.3164-002
.1538-002
.3298-002
.1619-002
.3432-002
.1681-002
.3527-002
.1754-002
.3646-002
.1825-002
.3764-002
.1885-002
.3856-002
.1945-002
.3952-002
.1979-002
.3998-002
.2027-002
.4074-002
.2054-002
.4112-002
.2088-002
.4165-002
.2105-002
.4188-002
.2119-002
.4206-002
.2127-002
.4219-002
.2132-002
.4226-002
.2133-002
.4227-002
.2111-002
.4187-002
.2092-002
.4157-002
.2087-002
.4155-002
.2090-002
.4174-002
.2072-002
.4153-002
.2038-002
.4104-002
.1992-002
.4032-002
.1931-002
.3933-002
.1871-002
.3837-002
.1800-002
.3721-002

.8318-003

.8988-003

.9604-003

.1022-002

.1072-002

.1129-002

.1185-002

.1232-002

.1280-002

.1310-002

.1348-002

.1372-002

.1399-002

.1414-002

.1426-002

.1433-002

.1437-002

.1437-002

.1421-002

.1406-002

.1399-002

.1397-002

.1380-002

.1351-002

.1313-002

.1265-002

.1217-002

.1162-002

                                        93

-------
INPUT DATA - PBM EXAMPLE PROBLEM
114
115
116
117
118
119
120
121
122
123
124
1 pc
J. CZ7
126
1 ?7
AC/
128
129
130
131
132
1 "^
± j j
134
135
136
1 37
x -j /
138
139
140
141
142
1 4X
A^ J
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
1350.

1400.

1410.

1420.

1430.

1440.

1450.

1500.

1510.

1520.

1530.

1540.

1550.

1600.

1610.

1620.

1630.

1640.

1650.

1700.

1710.

1720.

1730.

1740.

1750.

1800.

500.

14
CO
NO
525.02 ,

527.92

530.35

532.00

532.00

532.00

538.00

532.00

532.00

532.00

532.00

532.00

532.00

532.00

532.00

532.00

532.00

525.31

494.34

463.38

432.42

401.45

370.49

339.53

314.60

308.78

-1.00

,3812+000
.2450-003
.3677+000
.2299-003
.3517+000
.2132-003
.3383+000
.1982-003
.3203+000
.1806-003
.3059+000
.1654-003
.2900+000
.1498-003
.2770+000
.1359-003
.2604+000
.1207-003
.2430+000
.1059-003
.2259+000
.9193-004
.2056+000
.7771-004
.1849+000
.6452-004
.1653+000
.5301-004
.1477+000
.4324-004
.1280+000
.3392-004
.1105+000
.2632-004
.9269-001
.1983-004
.7192-001
.1398-004
.5116-001
.9173-005
.3140-001
.5225-005
.1448-001
.2019-005
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.1079-002
.1525-002
.9888-003
.1471-002
.8935-003
.1407-002
.8073-003
.1353-002
.7132-003
.1281-002
.6315-003
.1224-002
.5508-003
.1160-002
.4801-003
.1108-002
.4080-003
.1041-002
.3408-003
.9720-003
.2804-003
.9035-003
.2234-003
.8224-003
.1739-003
.7394-003
.1333-003
.6613-003
.1011-003
.5908-003
.7324-004
.5118-003
.5205-004
.4419-003
.3556-004
.3708-003
.2266-004
.C877-003
.1361-004
.2046-003
.7347-005
.1256-003
.2745-005
.5791-004
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.7511-001
.1525-002
.7233-001
.1471-002
.6905-001
.1407-002
.6628-001
.1353-002
.6257-001
.1281-002
.5960-001
.1224-002
.5631-001
.1160-002
.5360-001
.1108-002
.5019-001
.1041-002
.4664-001
.9720-003
.4314-001
.9035-003
.3906-001
.8224-003
.3491-001
.7394-003
.3100-001
.6613-003
.2747-001
.5908-003
.2359-001
.5118-003
.2018-001
.4419-003
.1681-001
.3708-003
.1301-001
.2877-003
.9284-002
.2046-003
.5787-002
.1256-003
.2819-002
.5791-004
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.2962-003
.3621-002
.2811-003
.3493-002
.2641-003
.3341-002
.2491-003
.3214-002
.2307-003
.3042-002
.2152-003
.2906-002
.1988-003
.2755-002
.1847-003
.2631-002
.1685-003
.2474-002
.1521-003
.2309-002
.1364-003
.2146-002
.1192-003
.1953-002
.1023-003
.1756-002
.8660-004
.1571-002
.7245-004
.1403-002
.5808-004
.1216-002
.4598-004
.1050-002
.3542-004
.8806-003
.2557-004
.6833-003
.1755-004
.4860-003
.1118-004
.2983-003
.6515-005
.1375-003
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.1736-002
.3621-002
.1658-002
.3493-002
.1569-002
.3341-002
.1491-002
.3214-002
.1393-002
.3042-002
.1310-002
.2906-002
.1222-002
.2755-002
.1145-002
.2631-002
.1054-002
.2474-002
.9605-003
.2309-002
.8701-003
.2146-002
.7702-003
.1953-002
.6722-003
.1756-002
.5625-003
.1571-002
.5033-003
.1403-002
.4207-003
.1216-002
.3503-003
.1050-002
.2844-003
.8806-003
.2157-003
.6833-003
.1517-003
.4860-003
.9362-004
.2983-003
.4430-004
.1375-003
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.1111-002

.1050-002

.9824-003

.9217-003

.8486-003

.7860-003

.7201-003

.6623-003

.5970-003

.5322-003

.4706-003

.4058-003

.3444-003

.2896-003

.2422-003

.1954-003

.1564-003

.1219-003

.8879-004

.6007-004

.3533-004

.1484-004

.0000

.0000

.0000

.0000

.0000

INITIAL CONCENTRATIONS
.1622+001






.1239+000
                                          94

-------
INPUT DATA - PBM EXAMPLE PROBLEM
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
N02
NMHC
NONR
ETH
OLE
PAR
FORM
ALO
ARO
TOL
03
H20
1
03

13
CO

NO

N02

NMHC

NONR

ETH

OLE

PAR

FORM

ALD

ARO

TOL

03

13
CO

NO

N02

NMHC

NONR

ETH

OLE

.3910-001
.1199+001
.5276-001
.3154-001
.4724-001
.9425-001
.7291-001
.2422-001
.1787-001
.1187-001
.2500-002
.7879+004
TOP BOUND,
.6300-001
.6300-001
LATERAL BOUNDAI
.6648+000
.2796+000
.4121-001
.2500-002
.1933-001
.7830-002
.6050+000
.1550+000
.2662-001
.6820-002
.1591-001
.4076-002
.2384-001
.6107-002
.4755-001
.1218-001
.3678-001
.9424-002
.1222-001
.3131-002
.9014-002
.2309-002
.5989-002
.1534-002
.1018-001
.1015+000
OBSERVED (
.1771+001
.1487+001
.1296+000
.2960-002
.3824-001
.5818-001
.1202+001
.5959+000
.5288-001
.2622-001
.3161-001
.1567-001
.4735-001
.2348-001
                                 .6300-001 .6300-001
                                 .6300-001 .6300-001
                                 !Y CONCENTRATIONS
                                 .9467+000
                                 .3172+000
                                 .3570-001
                                 .2500-002
                                 .2250-001
                                 .9360-002
                                 .5300+000
                                 .1470+000
                                 .2332-001
                                 .6468-002
                                 .1394-001
                                 .3866-002
                                 .2088-001
                                 .5792-002
                                 .4166-001
                                 .1155-001
                                 .3222-001
                                 .8938-002
                                 .1071-001
                                 .2969-002
                                 .7897-002
                                 .2190-002
                                 .5247-002
                                 .1455-002
                                 .5050-002
                                 .1037+000
                                 ONCENTRAT:
                                 .3305+001
                                 .1365+001
                                 .1872+000
                                 .2980-002
                                 .4084-001
                                 .5340-001
                                 .1359+001
                                 .4873+000
                                 .5978-001
                                 .2144-001
                                 .3573-001
                                 .1281-001
                                 .5353-001
                                 .1920-001
.6300-001 .6300-001 .6300-001 .6300-001
.6300-001 .6300-001 .6300-001
.8884+000
.4243+000
.3076-001
.2500-002
.2729-001
.3420-002
.3006+000
.1787+000
.1323-001
.7865-002
.7906-002
.4701-002
.1184-001
.7042-002
.2363-001
.1405-001
.1828-001
.1087-001
.6072-002
.3611-002
.4479-002
.2663-002
.2976-002
.1770-002
.1328-001
.1286+000
nw^
upij
.4013+001
.1388+001
.1678+000
.2730-002
.5692-001
.5142-001
.1488+001
.5308+000
.6545-001
.2336-001
.3912-001
.1396-001
.5861-001
.2092-001
.8027+000
.3888+000
.1685-001
.2550-002
.4307-001
.2562-001
.2977+000
.2798+000
.1310-001
.1231-001
.7830-002
.7358-002
.1173-001
.1102-001
.2340-001
.2199-001
.1810-001
.1701-001
.6014-002
.5652-002
.4436-002
.4169-002
.2947-002
.2770-002
.2404-001
.1382+000
.3468+001
.1404+001
.1055+000
.2760-002
.8629-001
.5671-001
.1209+001
.5354+000
.5320-001
.2356-001
.3180-001
.1408-001
.4764-001
.2109-001
.8145+000
.5457+000
.1240-001
.2610-002
.4161-001
.2373-001
.2806+000
.2767+000
.1235-001
.1218-001
.7381-002
.7278-002
.1106-001
.1090-001
.2206-001
.2175-001
.1706-001
.1683-001
.5669-002
.5590-002
.4181-002
.4123-002
.2778-002
.2740-002
.3312-001
.1439+000
.2699+001
.1625+001
.3489-001
.3800-002
.1023+000
.6103-001
.9929+000
.5842+000
.4369-001
.2570-001
.2611-001
.1536-001
.3912-001
.2302-001
.8069+000
.8985+000
.4890-002
.2980-002
.2248-001
.3179-001
.2806+000
.4006+000
.1235-001
.1763-001
.7381-002
.1054-001
.1106-001
.1578-001
.2206-001
.3149-001
.1706-001
.2436-001
.5669-002
.8092-002
.4181-002
.5969-002
.2778-002
.3966-002
.5421-001
.1139+000
.2299+001
.2922+001
.1420-001
.2440-001
.9985-001
.1077+000
.9559+000
.1038+001
.4206-001
.4569-001
.2514-001
.2731-001
.3766-001
.4091-001
.6851-001

.2500-002

.9790-002

.2180+000

.9592-002

.5733-002

.8589-002

.1713-001

.1325-001

.4404-002

.3248-002

.2158-002

.8282-001

.2122+001

.6510-002

.8254-001

.9620+000

.4233-001

.2530-001

.3790-001

                                        95

-------
INPUT DATA - PBM EXAMPLE PROBLEM
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
PAR

FORM

ALD

ARO

TOL

03

12
CO

NO

N02

NMHC

NONR

ETH

OLE

PAR

FORM

ALD

ARO

TOL

5
CO
NO
N02
03
HO
.9446-001
.4684-001
.7307-001
.3623-001
.2427-001
.1204-001
.1791-001
.8879-002
.1190-001
.5900-002
.2500-002
.1346+000
EMISSIONS
.1807+001
.1761+001
.1255+000
.1605+000
.1394-001
.1783-001
.8414+000
.1114+001
.6751-001
.6844-001
.1581-001
.1575-001
.2600-001
.2608-001
.6201-001
.8416-001
.1071-001
.1180-001
.3566-002
.3931-002
.1309-001
.1940-001
.9863-002
.1493-001
.1068+000
.3830-001
.8260-001
.2963-001
.2744-001
.9843-002
.2024-001
.7260-002
.1345-001
.4824-002
.2500-002
.1585+000
SPECIES
.2920+001
.1880+001
.1738+000
.1701+000
.1931-001
.1890-001
.1137+001
.1149+001
.9643-001
.7191-001
.2540-001
.1689-001
.4039-001
.2780-001
.8551-001
.8694-001
.1495-001
.1231-001
.4980-002
.4100-002
.1713-001
.1986-001
.1255-001
.1524-001
.1169+000
.4172-001
.9044-001
.3228-001
.3005-001
.1072-001
.2216-001
.7910-002
.1473-001
.5255-002
.2710-002
.1832+000

.2677+001
.2113+001
.1783+000
.1850+000
.1981-001
.2055-001
.1312+001
.1229+001
.9057-001
.7874-001
.2213-001
.1923-001
.3565-001
.3131-001
.9939-001
.9364-001
.1469-001
.1332-001
.4895-002
.4437-002
.2201-001
.2097-001
.1668-001
.1598-001
.9504-001
.4208-001
.7352-001
.3255-001
.2443-001
.1081-001
.1802-001
.7977-002
.1197-001
.5300-002
.7010-002
.1808+000

.1671+001
.2543+001
.1604+000
.1816+000
.1782-001
.2018-001
.1087+001
.1325+001
.6765-001
.8831-001
.1485-001
.2245-001
.2474-001
.3614-001
.8154-001
.1010+000
.1146-001
.1475-001
.3816-002
.4914-002
.1901-001
.2229-001
.1468-001
.1687-001
.7804-001
.4591-001
.6037-001
.3552-001
.2006-001
.1180-001
.1479-001
.8704-002
.9830-002
.5783-002
.3225-001
.1610+000

.1647+001
.2397+001
.1576+000
.1748+000
.1751-001
.1943-001
.1080+001
.8510+000
.6591-001
.6838-001
.1460-001
.1869-001
.2437-001
.3050-001
.8125-001
.6413-001
.1132-001
.9836-002
.3770-002
.3276-002
.1891-001
.1453-001
.1461-001
.1169-001
.7513-001
.8162-001
.5812-001
.6313-001
.1931-001
.2098-001
.1424-001
.1547-001
.9464-002
.1028-001
.6871-001
.8373-001

.1743+001
.1614+001
.1590+000
.1093+000
.1766-001
.1214-001
.1109+001
.6946+000
.6789-001
.5299-001
.1556-001
.1328-001
.2580-001
.2238-001
.8373-001
.5318-001
.1172-001
.6999-002
.3904-002
.2330-002
.1932-001
.1243-001
.1489-001
.1029-001
.7561-001

.5849-001

.1943-001

.1433-001

.9524-002

.1030+000


.1801+001

.1617+000

.1797-001

.1125+001

.6953-001

.1612-001

.2663-001

.8504-001

.1197-001

.3986-002

.1954-001

.1503-001

PLOT SPECIES



































                                        96

-------
                                                             PBM OUTPUT
PBM - DAY 76275 - 10/01/76









TOTAL NUMBER OF REACTIONS =  63




NUMBER OF REACTIVE SPECIES =  37




NUMBER OF INERT OR CONSTANT SPECIES =   4




NUMBER OF SPECIES WITH TOP BOUNDARY CONDITIONS =   1




NUMBER OF SPECIES WITH SIDE BOUNDARY CONDITIONS =   13




NUMBER OF SPECIES WITH SOURCE EMISSIONS TERMS = 12




NUMBER OF SPECIES WITH OBSERVED CONCENTRATIONS =  13




NUMBER OF SPECIES TO BE PLOTTED =   5




NUMBER OF PHOTOLYZING SPECIES =  11




PHOTOLYSIS REACTION NUMBERS =      1     5    12   25    32     33    37     52     53     55     56




HOURS OF SIMULATION INPUT DATA TO BE READ =  13




ENDING TIME OF SIMULATION IN MINUTES FROM START =   780.00




STARTING TIME OF SIMULATION =  0500 L.S.T.




TIME INTERVAL FOR PRINTING/PLOTTING CONCENTRATIONS (MINUTES)  =    10.00




TIME INTERVAL FOR UPDATING PHOTOLYTIC RATE CONSTANTS  AND MIXING HEIGHTS (MINUTES)  =    10.00




NUMERICAL CONVERGENCE TOLERANCE =   .0100




WIDTH OF SIMULATED BOX AREA (METERS) =   20000.00




HOURLY AMBIENT TEMPERATURES ARE SPECIFIED
                                         97

-------
                                                           PBM OUTPUT
          SPECIES CONTROL INFORMATION
SPECIE

CO
NO
N02
NMHC
NONR
ETH
OLE
PAR
FORM
ALD
ARO
TOL
03
HOMO
HN03
PAN
DCB1
DCB2
RM03
H302
0
010
N03
N205
HO
H02
HQ4N
RO
R02
RTO
RXO
FP02
FRO
R103
RT02
RX02
COOH
02
C02
M
H20
TOP B.C.   SIDE  B.C.

             *
             *
 SOURCE    DBS.
EMISSIONS  CONC.
                               *
                               *
                               *
                               *
                               *
                               *
                               *
                  PLOT

                  *
                  *
                  *
                                        98

-------
                    LIST OF REACTIONS
                                                       PBM OUTPUT
R.  CONST.
                REACTANTS
                                       PRODUCTS
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
2*
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
.0000
.0000
.0000
.0000
.0000
.0000
.3400+006
.2960+005
.1780+004
.0000
.1920-004
.0000
.4140+003
.4400+001
.0000
.0000
.0000
.9750+004
.0000
.0000
.0000
.0000
.0000
.0000
.0000
.2500-002
.1200+005
.5100+004
.9500-001
.5500+005
.5000+004
.0000
.0000
.1600+005
.1100+005
.0000
.0000
.2400+005
.1100+005
.1080+001
.8870+004
.0000
.1000+003
.2000+001
.2070+005
.8700+004
.3400+005
.1100+005
.8870+000
.1100+005
.8870+000
.0000
.0000

0 02
03
03

DID
010
NO 3
N03

N205

HO
H02
H02
H02 N02

HO
HO N02
HO NO
HO
H02
HO
H02

ETH
ETH
OLE
OLE
OLE
PAR


FORM
R02
RO

ALD
FR02
FRO
R102

RO
R02
R102
TOL
ARO
RT02
RTO
RX02
RXO


N02
M
NO
N02
03
M
H20
NO
N02
N205
H20
HONO
CO
N02
NO
M
H04N
HONO
M
M
HN03
03
03
H02
H202
03
HO
0
03
HO
HO
FORM
FORM
HO
NO
02
ALD
HO
NO
02
N02
PAN
N02
03
NO
HO
HO
NO
02
NO
02
DCB1
DCB1
r
=
=
=
=
=
=
=
=
=
=
=
=
s
=
=
s
=
=
=
=
=
=
3
=
=
=
3
r
=
=
=
=
3
=
3
=
3
=
r
s
=
=
=
=
=
3
s
=
=
=
=
3
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2

1
1

1
1
1
2
1
1

1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2

.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.40
.00
.00
.75
.00
.00
.00
.00
.00
.00
.75
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.20
NO
03
N02
N03
DID
0
HO
N02
N205
N03
HN03
HO
H02
HONO
HO
H04N
H02
N02
HN03
HONO
H20
HO
H02
H202
HO
R02
FR02
R02
R02
R02
R02
CO
H02
H02
RO
ALD
R02
R102
FRO
FORM
PAN
R102
RN03
RO
R02
RT02
RX02
RTO
DCB1
RXO
DCB2
CO
FORM
1.00
1.00
1.00
1.00
1.00
1.00



1.00

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
2.00
1.00
1.00

1.00
1.00
1.00
.75
.75


1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

1.00

2.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
2.00
1.80
0
M
02
02
02
M



N02

NO
C02
02
N02
M
N02
H20
M
M
N03
02
02
02

FORM
FORM
ALD
ALO
ALD


CO
H20
N02
H02
H02
H20
N02
H02

N02

02
N02
ALD
ALD
N02
H02
N02
H02
H02
CO

























.10

1.00
.40
.25



1.00

.25
1.00








1.00
1.00

1.00

1.00



























H02

H02
H02
FORM



CO

FORM
CO








DCB1
DCB1

CO

CO


                                     99

-------
                                                       PBM OUTPUT
54
55
56
57
58
59
60
61
62
63
.1700+005
.0000
.0000
.2560+005
.2000+001
.2000+001
.2000+001
.1500-002
.0000
.0000
DCB1


DCB2
RT02
RX02
R102
OLE


HO
DCB2
DCB2
HO
03
03
03
03
NMHC
NONR
=
=
r
=
=
=
=
=
r
=
1
1

1
1
1
1
1


.00
.00
.50
.00
.00
.00
.00
.00


H02
R102
ALD
R102
RTO
RXO
R02
COOH


2
I

1
2
2
2
1


.00
.00
.50
.00
.00
.00
.00
.00


CO
H02
FORM
CO
02
02
02
ALO



2.00 CO
.50 FR02







ONLY TEMPORALLY-FIXED RATE CONSTANT VALUES ARE GIVEN HERE.
VALUES OF OTHER  RATE CONSTANTS ARE SHOWN AT EACH TIME STEP.
                                    100

-------
                                                           PBM OUTPUT
SPECIES
          INITIAL SPECIES  CONCENTRATIONS

VALUE   SPECIES   VALUE    SPECIES   VALUE   SPECIES
                                                               VALUE
REACTIVE (PPM)
CO
NONR
FC°M
03
DCB1
0
HO
P07
FPO
COQH
.1622*001
.5876-001
.7291-001
.2500-002
.0000
.0000
.0000
.0000
.0000
.0000
NO
ETH
ALD
HCNO
DCB2
010
H02
RTO
R102

.1239*000
.3154-001
.2422-001
.0000
.OOCO
.OOCO
.0000
.0000
.0000

N02
OLE
ARO
HN03
RK'03
NO 3
HOW
RXO
RT02

,3910-001
.4724-001
.1787-001
.0000
.0000
.0000
.0000
.0000
.0000

NMHC
PAR
TOL
PAH
H202
N205
RO
FP02
RX02

.1199*001
.9425-001
.1187-001
.0000
.1000-005
.0000
.0000
.0000
.0000

INERT/CONSTANT (PPM)
  02
        .2100+006   C02
                          .3200+003   M
                                            .1000+007   H20
                                                    .7879+004
TIME = 782.969 MINUTES
PHOTOLYTIC RATE CONSTANTS:
RK( 1) = .0000 RK( 5) = .0000
RK(32) = .0000 RK(33) = .0000
RK(53) = .0000 RK(55) = .0000
TEMPERATURE-DEPENDENT RATE CONSTANTS:
RK( 2) = .2231-004 RK( 3) = .2733+002



Z
cc
RK(10)
RK(19)
RK(23)
- 308.
= .3630+001
= .1425
-001
= .1020+003
8 METERS
RK115) =
RK<20) =
RK<24) =
.1220+005
.7315-002
.3667+004
WIND SPEED = 54.
RKI12) = .0000
RKI37) = .0000
RK(56) = .0000
RK( 4) = .4926-001
RK(16) = .1500-002
RKI21
RK(36
0 M/MIN
) = .1948+003
) = .92
51+000
RKI25)
RK(52)
RK( 6)
RK(17)
RK(22)
RK142)
TEMP = 299. 3(K)
S'CENTRATIONS:
SFECIES










CO
NCNR .
FOPM .
03
DCB1 .
0
HO
RQ2
FRO
CO^H .
VALUE
1961+001
6276-001
2787-001
1352+000
5517-002
7333-014
1293-007
7533-004
9243-011
2559-003
SPECIES
NO
ETH
ALD
HCNO
DCB2
01D
H02
RTO
R102

VALUE
.4738-004
.1367-001
.4971-001
.8345-003
.2221-002
. 2101-021
.6179-004
.6129-011
.17C3-005

SPECIES
NC2
OLE
ARO
HH03 .
RN03 .
N03
H04N .
RXO
RT02 .

VALUE
5870-001
5080-002
9295-002
8336-001
2651-005
7410-004
1446-002
2157-010
1463-005

SPECIES
NMHC
PAR
TOL
PAN
H202
NCOS
RO
FR02
PX02

VALUE
.1001+001
.6810-001
.1040-001
.5363-002
.4314-003
.2053-002
.3125-009
.4037-005
.5101-005












                                                                                 .0000
                                                                                 .0000
                                                                                 .4229+005
                                                                                 .3755+001
                                                                                 .29SOf001
                                                                                 .1627+000
THIS SIMULATION ENDED WITH KFLAG =
                                        101

-------
                                                           PBM OUTPUT
HOUR-AVERAGE SIMULATION RESULTS FOR REACTIVE SPECIES'-
HOUR-AVERAGES  CENTERED AT   5.50 HRS,  LOCAL STANDARD TIME
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1999+001
.6811-001
.7113-001
.1586-004
.3596-005
.0000
.5142-010
.1645-009
.9181-013
.9313-007
NO
ETH
ALD
HONO
DCB2
010
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.2812+001
.9576-001
.6763-001
.2905-003
.4012-004
.2225-009
.2679-008
.6322-008
.5689-011
.4284-006
NO
ETH
ALD
HONO
DCB2
01D
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
HOUR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.3099+001
.1020+000
.5381-001
.2134-002
.5961-003
.1549-008
.2184-007
,5150-007
.4158-010
.4531-005
NO
ETH
ALD
HONO
DCB2
DID
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
.2395+001
.7856-001
.3592-001
.8195-002
.1877-002
.3864-008
.5892-007
NO
ETH
ALD
HONO
OCB2
010
H02
.1444+000
.3388-001
.2366-001
.4377-005
.2692-005
.0000
.2506-009
.3297-013
.9610-011

6.50 HRS,
.1853+000
.3370-001
.2274-001
.4830-004
.2944-004
.8378-019
.1136-007
.2214-011
.3316-009

7.50 HRS,
.1762+000
.3599-001
.2145-001
.5034-003
.4234-003
.5050-017
.9343-007
.1752-010
.3127-008

8.50 HRS,
.1064+000
.2494-001
.2258-001
.8082-003
.1252-002
.7284-016
.3172-006
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
NO 2
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
NO 3
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
.4392-001
.5138-001
.2034-001
.2284-005
.4445-009
.5220-011
.3448-007
.1896-012
.3905-011

STANDARD
.4872-001
.5943-001
.2438-001
.2621-004
.6290-008
.8243-010
.1304-005
.1234-010
.1924-009

STANDARD
.6154-001
.5429-001
.2413-001
.4750-003
.1012-006
.9600-009
.1019-004
.9438-010
.1752-008

STANDARD
.7914-001
.3437-001
.1805-001
.2284-002
.3669-006
.8995-008
.2958-004
NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

TIME
NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

TIME
NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

TIME
NMHC
PAR
TOL
PAN
H202
N205
RO
.1355+001
.1054+000
.1384-001
.1804-006
.8690-006
.5355-009
.1892-011
.1327-010
.2247-010


.1619+001
.1245+000
.1700-001
.1574-005
.6562-006
.9196-008
.9801-010
.6019-009
.1073-008


.1601+001
.1222+000
.1741-001
.2476-004
.4102-006
.1074-006
.6522-009
.5053-008
.9431-008


.1235+001
.9313-001
.1388-001
.1403-003
.2263-006
.8983-006
.1192-008
                                       102

-------
                PBM OUTPUT
R02
FRO
COOH
.1704-006
.8242-010
.1512-004
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1816+001
.6064-001
.2630-001
.2276-001
.3226-002
.6211-008
.9346-007
.3929-006
.9921-010
.3451-004
NO
ETH
ALD
HONO
DCB2
DID
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1612+001
.5425-001
.2282-001
.4654-001
.4436-002
.7919-008
.1215-006
.7716-006
.1106-009
.6234-004
NO
ETH
ALD
HONO
DCB2
DID
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1517+001
.5194-001
.2161-001
.7856-001
.5316-002
.8538-008
.14?4-006
.1384-005
.1164-009
.9125-004
NO
ETH
ALD
HONO
DCB2
01D
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
.1511+001
.5275-001
.2135-001
.1150+000
.6077-002
.8528-008
.1497-006
.2158-005
NO
ETH
ALD
HONO
DCB2
01D
H02
RTO
.3761-010
.1566-007

9.50 HRS,
.5504-001
.1737-001
.2698-001
.5822-003
.1952-002
.4357-015
.7615-006
.4755-010
.5598-007

10.50 HRS,
.3137-001
.1406-001
.3319-001
.3640-003
.2385-002
.1385-014
.1546-005
.5515-010
.1548-006

11.50 HRS,
.1884-001
.1234-001
.3849-001
.2409-003
.2545-002
.2827-014
.2813-005
.6065-010
.3447-006

12.50 HRS,
.1221-001
.1139-001
.4350-001
.1756-003
.2623-002
.4072-014
.4395-005
.6290-010
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
.1903-009
.6326-008

FR02
RX02

.1683-007
.3189-007

STANDARD TIME
.8894-001
.1953-001
.1293-001
.6103-002
.7385-006
.5624-007
.5465-004
.2190-009
.1517-007

NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

.9673+000
.7153-001
.1094-001
.4727-003
.1970-006
.4465-005
.1349-008
.3848-007
.6952-007

STANDARD TIME
.9235-001
.1156-001
.1026-001
.1195-001
.1181-005
.2188-006
.8199-004
.2267-009
.3054-007

NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

.8745+000
.6313-001
.9733-002
.1048-002
.4278-006
.1323-004
.1432-008
.7446-007
.1250-006

STANDARD TIME
.9105-001
.7069-002
.8577-002
.1893-001
.1629-005
.6317-006
.1135-003
.2226-009
.5572-007

NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

.8451+000
.5949-001
.9125-002
.1792-002
.1328-005
.2957-004
.1476-008
.1300-006
.2036-006

STANDARD TIME
.9019-001
.4394-002
.7561-002
.2731-001
.2115-005
.1444-005
.1472-003
.2066-009
NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
.8623+000
.5908-001
.8997-002
.2690-002
.3961-005
.5687-004
.1461-008
.1948-006
103

-------
                 PBM OUTPUT
FRO
COOH
.1144-009
.1310-003
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1579+001
.5528-001
.2151-001
.1507+000
.6627-002
.8032-008
.1403-006
.2948-005
.1031-009
.1477-003
NO
ETH
ALD
HONO
DCB2
01D
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1637+001
.5696-001
.2191-001
.1768+000
.6695-002
.6461-008
.1163-006
.3797-005
.8290-010
.1682-003
NO
ETH
ALD
HONO
DCB2
01D
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1730+001
.5976-001
.2346-001
.1914+000
.6659-002
.4635-008
.8873-007
.4834-005
.6460-010
.1932-003
NO
ETH
ALD
HONO
DCB2
010
H02
RTO
R102

HOUR-AVERAGES CENTERED AT
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
.1816+001
.6126-001
.2516-001
.1903+000
.6484-002
.2363-008
.5674-007
.6604-005
.4193-010
NO
ETH
ALD
HONO
DCB2
DID
H02
RTO
R102
.6252-006

13.50 HRS,
.8506-002
.1088-001
.4766-001
.1380-003
.2614-002
.4281-014
.5953-005
.5990-010
.9209-006

14.50 HRS,
.5691-002
.1067-001
.4936-001
.1178-003
.2497-002
.2991-014
.7472-005
.5010-010
.1168-005

15.50 HRS,
.3694-002
.1124-001
.5093-001
.1215-003
.2452-002
.1351-014
.9198-005
.3970-010
.1325-005

16.50 HRS,
.1849-002
.1196-001
.5152-001
.1688-003
.2442-002
.2973-015
.1205-004
.2592-010
.1409-005
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

LOCAL
N02
OLE
ARO
HN03
RN03
N03
HO"4N
RXO
RT02
.8800-007

RX02

.2882-006

STANDARD TIME
.9092-001
.3053-002
.7026-002
.3628-001
.2617-005
.2786-005
.1786-003
.1800-009
.1198-006

NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

.9040+000
.6043-001
.9143-002
.3526-002
.9144-005
.9881-004
.1366-008
.2515-006
.3592-006

STANDARD TIME
.9036-001
.2794-002
.6860-002
.4298-001
.2922-005
.4896-005
.2041-003
.1456-009
.1493-006

NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

.9316+000
.6143-001
.9225-002
.4031-002
.1709-004
.1589-003
.1161-008
.3022-006
.4338-006

STANDARD TIME
.9164-001
.3210-002
.7321-002
.4830-001
.3086-005
.8188-005
.2464-003
.1182-009
.1819-006

NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

.9761+000
.6432-001
.9595-002
.4454-002
.2869-004
.2615-003
.9552-009
.3638-006
.5428-006

STANDARD TIME
.9121-001
.3500-002
.7749-002
.5302-001
.3069-005
.1526-004
.3363-003
.8015-010
.2360-006
NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02
.9913+000
.6563-001
.9780-002
.4975-002
.4678-004
.5071-003
.6618-009
.4745-006
.7313-006
104

-------
                                                           PBM OUTPUT
  COOH  .2206-003
HOUR-AVERAGES CENTERED AT  17.50  HRSt LOCAL STANDARD TIME
CO
NONR
FORM
03
DCB1
0
HO
R02
FRO
COOH
.1893*001
.6159-001
.2676-001
.1633+000
.6009-002
.2971-009
.1796-007
.4 386-004
.1253-010
.2436-003
NO
ETH
ALD
MONO
DCB2
01D
H02
RTO
R102

.2656-003
.1281-001
.5045-001
.4298-003
.2338-002
.1564-016
.3385-004
.8187-011
.1419-005

N02
OLE
ARO
HN03
RN03
N03
H04N
RXO
RT02

.7554-001
.4145-002
.8432-002
.6650-001
.2841-005
.5679-004
.9391-003
.2667-010
.7437-006

NMHC
PAR
TOL
PAN
H202
N205
RO
FR02
RX02

.9867+000
.6621-001
.9976-002
.5391-002
.1468-003
.1869-002
.3382-009
.1975-005
.2483-005

                                        105

-------
      PBM - DAY 76275 - 10/01/76
 6.000-
  4.500-
C      !
0      !
N      !
C      !
E      !
N      !
T      !
R      !
A 3.000-
T      !
I      !
0      !
N      !
       j
P      !
P      !
M      !
   1.500-
                * *
             * *   *H*

             *           *
           *H            *
                                                                                                 **H»*
                                                                                **H*»
                                                                    ** **OH* *
 ........ —~-<-- --------- 1"1--
•00         100.00         200.00

SPECIES -  CO
                                                                                  '  ........ ~"
                                                                 oooo         soooo
                                                               AFTER 050°  HOURS>
                                                                                             6oooo
                                                                                                             oooo

-------
       PBM - DAY 76275 - 10/01/76
    .200-
       f
       !              * **
       !             *     »
       !            0
       !           *H       *
       r
       !          *          H
       !                      *
       !                     0
       !        *
       !                       *
       *       *
    .150-
       !     *                   *
       !   H*
       i
       !  *                       *
C      !
0      ! * 0
N      !
C      !                            *
E      !
N      !
T      !                             *
R      !                              H
A   .100-                              0
T      !                               *
I      !
0      !
N      !                                *
       i
P      i
P      !                                  *
M      !
       I                                   y
       !                                                                                                                         -o
       I                                     »                                                                                   TO
       .                                     *                                                                                   3.
       !                                      *
    .050-                                       H                                                                                 g
       !                                        *                                                                                —I
       •                                         *                                                                               c
       !                                           *                                                                             —I
       !                                            *
I
1
f
;
!

.00 100.00 aoo.oo
* *
*
»*H*
0 * **
**H** **
0 0 **OH* ** **OH* ** **OH* *» **0
300.00 400.00 500.00 600.00 700.00

0




800.00
                                                 TIME (MINUTES AFTER 0500 HOURS, LST)
       SPECIES = NO

-------
    PBM - DAY 76375 - 10/01/76
.aoo-
.150-

c
0
N
C
E
N
T
R
A
T
I
0
N

P
P
M

















i
i
t
T
f
t
1
;
T
.100-
1
I
1
• t
! 0 * **
! H*
; **
! *
r £
! *
! *H*
r * o
.050- **
r H**
! * «* **
J *#H* 0
J 0
J
I
1
1
I
1

.00 100.00 200.00








0
0
0

** «*H** ** **H* ** ** **H** ** * ** »*H»* ** **H»*
(*H»* * ** **H **H* ««
«
0 *
H
#

s
0 « 2
0 0 o
0 c:
0 ^
c:
""*








300.00 400.00 500.00 600.00 700.00 800.00
    SPECIES =

-------
    PBM - DAY 76275  -  10/01/76
.200-
    i
    i
    ;
    »
                                                                                            «H** ** **
                                                                                         * »          H**
                                                                                    0   *                 *
                                                                                     **      0             *
                                                                                   *H








C
0
N
C
E
N
T
R
A
T
I
0
N

P
P
M















! *
i
! *
! 0 *
.150- *
! *H
! *
! *
! 0
! *
i
\ *
'. *
! H
! *
f
.100- 0 *
! *
?
! *
! *
i
i £
! *H
f
! 0 *
! *
i
! *
.050- *
! *
! H
! 0 *
! *
! H*
! **
! *
» * *
! 0 0 OH* ** *«OH
.00 100.00 200.00 300.00 400.00 500.00 600.00
*

0 H*


*
*














0



-,-j
CO
3
o
cr
— i

5







700.00 800.00
                                          TIME  (MINUTES AFTER  0500  HOURS,  LST)
SPECIES = 03

-------
    PBM -  DAY 76275 - 10/01/76
.200-
    t
.150-                                                               *
    !                                                                *H»*

    !                                                      **H                *
    t                                                                          H*
C
0
N
C
E
N
T
R
A
T
I
0
N

P
P
M
(XE

















;
r
r
j
j
I
j
!
.100-
i
i
!
j
j
i
i
i
-6) !
i
T
.050-
i
t
t
i
;
j
i
;
i
i
»
i

.00
*
#* *
* * *
*H*
* *
H*

* *
* *
* *
* *
*H *
* H*

* *
*
*
* *
* ~O
CO
IS
*H *H
8
£ K — 1
-a
i —
* * — i

# *
*
*
H*
« H
* *
* « *
H** * *

100.00 200.00 300.00 400.00 500.00 600.00 700.00 800.00
                                             TIME  (MINUTES AFTER 0500 HOURS, 1ST)
    SPECIES = HO

-------
                                  REFERENCES

Bucon,  H.  W., J. F.  Macko,  and H. J. Taback, 1978:  Volatile  organic com-
     pound (VOC)  species data manual.  EPA-450/3-78-119, U.S.EPA, Research
     Triangle Park,  NC,  260  pp.

Demerjian, K. L. andK. L. Schere, 1979:  Applications of  a  photochemical box
     model for 03 air quality  in Houston,  Texas.   Proceedings, Ozone/Oxi-
     dants: Interactions with the Total  Environment II, Houston, TX, 14-17
     Oct.  1979,  APCA., Pittsburgh,  PA, pp.  329-352.

Demerjian, K. L., K.  L.  Schere,  and J. T. Peterson,  1980: Theoretical esti-
     mates of actinic  (spherically  integrated)  flux and  photolytic rate
     constants of atmospheric speci?s in  the lower troposphere.   In Advances
     in Environmental  Science  and Technology  - Vol.  10,  J.  N. Pitts et a!.,
     eds., John Wiley and Sons,  New York, pp. 369-459.

EPA, 1977: User1s manual  for single-source  (CRSTER) model. EPA-450/2-77-013,
     U.S.EPA, Research Triangle  Park, NC.

Farrow, L. A. and D.  Edelson,  1974: The  steady-state approximation: fact or
     fiction?  International  Journal  of  Chemical  Kinetics,   6,  787-800.

Gear, C. W., 1971:  The automatic integration  of ordinary differential equa-
     tions.  Communications  of  the ACM,  14, 176-179.

Holzworth, G. C., 1972: taxing heights,  wind speeds,  and  potential for urban
     air pollution  throughout  the contiguous  United States. EPA Report AP-
     101,  U.S.EPA,  Research  Triangle  Park,  NC.
                                     Ill

-------
Jones, F. 1., R. W. Miksad,  A.  R.  Laird,  and P.  Middleton,  1981: A  simple
     method for estimating the  influence of  cloud  cover  on  the N02  photo-
     lysis rate constant.  Journal of the Air Pollution Control Association,
     31, 42-45.

Lamb, R.  G.,  1983:  A  regional   scale (1000  km)  model  of photochemical  air
     pollution.  Part  1.  Theoretical formulation. EPA-600/3-83-035,  U.S.-
     EPA, Research Triangle  Park,  NC.

McRae, G. J., J. A.  Leone, andJ. H. Seinfeld, 1983:  Evaluation of chemical
     reaction mechanisms for photochemical  smog.   Part  I  - Mechanism  de-
     scriptions and documentation.   EPA-600/3-83-086 U.S.EPA, Research
     Triangle Park, NC.

NCC, 1970: Card Deck 144 WBAN - Hourly Surface Observations Reference Man-
     ual, National  Climatic  Center, Asheville,  NC.

Schere, K. L. and K. L. Demerjian, 1977: A photochemical  box model  for  ur-
     ban air quality simulation.  Conference proceedings, 4th Joint  Confer-
     ence on  Sensing  of  Environmental  Pollutants, New  Orleans,  LA, 7-11
     Nov. 1977, ACS, Washington, DC,  pp.  427-433.

Schere, K. L. and J. H.  Shreffler,  1984: Examination of one-hour NOg  predic-
     tions from photochemical air quality models.  EPA-600/3-84-046,  U.S.-
     EPA, Research Triangle  Park,  NC, 107  pp.

Schere, K. L.  and  J.  H.  Shreffler,  1982:  Final  evaluation of  urban-scale
     photochemical air quality  simulation models.  EPA-600/3-82-094,  U.S.-
     EPA, Research Triangle  Park,  NC, 259  pp.

Shreffler, J.  H.  and  K.  L.  Schere,  1982:  Evaluation  of four  urban-scale
     photochemical air quality simulation  models.   EPA-600/3-82-043, U.S.-
     EPA, Research Triangle  Park,  NC, 179  pp.
                                     112

-------
                                 APPENDIX A

      CONSIDERATIONS FOR  USING  ALTERNATIVE  CHEMICAL  KINETIC  MECHANISMS

     The default chemical kinetic mechanism  included  in  the PBM  system  was
developed by Dr.  Kenneth Demerjian of the EPA.   It simulates the urban photo-
chemistry of the 03~NOX-HC reaction system and includes a temporal variation
in the photolytic  and  temperature-dependent  reaction rate  constants.   The
Demerjian mechanism is  one of  several  recognized photochemical  smog mecha-
nisms.  Circumstances may exist where the user desires to employ an alterna-
tive chemical kinetic mechanism in the PBM system.   This is relatively  easy
to do although the change may affect  initial  and  boundary concentrations,
emissions, and the diurnal  variations  in particular  rate constants.   It
should not be attempted without  the  expert services of  a  chemist familiar
with photochemical  smog simulations and a  computer  programer  familiar  with
simulation models.   This appendix highlights  the sections of code within the
computer programs  constituting the PBM system that  may  need  revision if an
alternative chemical  kinetic mechanism is used and  discusses effects on in-
put data to the system.  Line numbers referencing  the computer programs are
approximations and are intended only to guide the user to the general section
of affected code.
PBMMET
     Although the meteorological  preprocessor would not seem to deal  direct-
ly with the PBM chemistry,  it does generate diurnally varying rate constants
for the 11 photolysis  reactions  in  the default kinetic mechanism.   If  the
alternative mechanism contains photolysis reactions different  in  structure
or order of appearance  from  those  in the default mechanism,  the  following
changes are needed.
                                    113

-------
     In the main program  PBMMET:                           Change Code*:
                                                                  A
                                                                  A,B
                                                                  A
                                                                  B
                                                                  A
                                                                  B
                                                                  B
                                                                  B
                                                                  B
                                                                  B
                                                                  B
                                                                  B
                                                                  B
                                                                  B
line 103
line 107
line 366
line 373
line 390
line 438
line 443
line 485
line 493
line 499
line 550
1 ine 551
line 554
line 556
lines 414-417


COMMON Z(10),...,RTCON(10,10,7)
PRC(110 11) ARC(110 11),CRT(27 10 7)
DO 230 K=l,7
DO 250 K=l,ll
DO 310 K=l,7
DO 350 K=1511
DO 360 K=l,ll
DO 440 K=l,ll
DO 470 K=l,ll
DO 490 K=l,ll
WRITE (NOUT.2450) (ARC( I,K) ,. . .
WRITE (NOUTD.2500) TIME(I),...
DO 560 K=l,ll
WRITE (NOUTD,2500) TIME(l),...
Delete these lines. They are specific to
the photolysis reactions of the default
chemical kinetic mechanism.
     In the subroutine BLKMET:

line 5  COMMON Z(10),... ,RTCON  (10,10,7)   Change 7  to  number of photolysis
                                          reactions with given clear-sky
                                          theoretical  values if number  is >  7,
*A = Change 7 to number of photolysis  reactions with  given clear-sky
     theoretical  values if number  is >  7.

 B = Change 11 to total number of  photolysis  reactions.
                                     114

-------
lines 11-112  DATA ((RTCON)(I ,J,D),...    Update  this  data  array correspond-
                                          ing  to  the  clear-sky theoretical
                                          values  of the  photolytic  rate  con-
                                          stants  for  zenith  angles (I)  of
                                          values  Z   and   altitudes   (J)  of
                                          values  HTRT.  Rate  constant  units
                                          are  minute ~1.

PBMAQE

     The existing version of the  air  quality  and emissions preprocessor is
tied directly to  the chemical  species contained  in  the  default  chemical
kinetic mechanism  and  will  probably  require a  complete  revision for  a
mechanism with different  species,  including different hydrocarbon  reactivity
classes.  The purpose of this  preprocessor is to  set up data for  the  PBM
for initial species concentrations,  hourly lateral  and top boundary species
concentrations, hourly observed  species  concentrations,  and hourly  emis-
sions.  Most  other  mechanisms  will   include  initial  concentrations of  CO,
NO, and N02, but may differ  in  the reactivity splitting of the hydrocarbons.
These splits should be consistent with the mechanism used.  Boundary concen-
trations usually  specify 03  and  may  include precursor  species  as  well.
Emissions must  include NOX  and THC and must  be  divided into NO,  N02,  and
the hydrocarbon reactivity classes by the  preprocessing  program.  If CO is  a
species in the mechanism, CO emissions must also  be specified.

PBM

     The PBM has been constructed to optionally read in an alternative chemi-
cal kinetic mechanism.   The subroutine  ANALYZ is invoked to do this.   This
                                i
subroutine is linked or mapped  into  the  final  executable program only when  a
mechanism other than the default  mechanism is used.   Other  required  code
changes are outlined below.  The PBM has been set up to accommodate  up to 50
reactive species,  5  additional inert  species,  and 75  individual  chemical
reactions.  If any of these  limits are exceeded in an alternative mechanism,
                                     115

-------
certain arrays In COMMON and DIMENSION must  be  expanded accordingly through-
out the PBM.  These arrays  (and their  current sizes)  include:
NAME(55), YAX(55), ICODE(3,50), Y(8,50),  SAVCON(100,50), KOBS(50) , KPLOT(BO),
AVCON(18,50), ERROR(50),  SUM(50), YMAX{50), PSAVE(502), SAVE(12,50), RK(75),
COEFF(3,75), NMPD(3,75),  NMRC(4,75), KCOF(75,55), KPRD(3,75), KRCT(4,75), and
KRXN(75,55).  Some subroutines contain local  arrays  that  also  would need  to
be enlarged.  They are not listed here, although they can be readily identi-
fied by the characteristic  size of 50,  55,  or 75.

     In the subroutine SETUP:

line 325    CALL ANALYZ (LFLAG)           Remove 'C1  from  column  1 of line  325
line 326    IF (LFLAG.GT.O)  GO  TO 900      Remove 'C1  from  column  1 of line  326

     In the subroutine DIFFUN:

line 75     DATA NUMNO/2/,  NUMN02/3/,  NUM03/13/
     Change this data  statement  to show  the  position numbers in the species
list of NO, N02, and 03.

lines 110-111    +SDCONC(INDEX,I) = (RK(1)*SDCONC(INDEX,K))...
     Change 1 in  RK(1) corresponding  to  the  reaction number for NOg—>NO+0,
and change 3 in  RK(3)  corresponding to the reaction number  for NO+03~>N02+02«

     In the subroutine RKUPDT:

This subroutine calculates  the  temperature-dependent  rate  constants  for part-
icular reactions  in the  default  mechanism.   The subroutine  would need  to  be
rewritten for an alternative kinetic mechanism.

     In the subroutine BLKDAT:

line 34     DATA NIN/5/,  NOUT/6/,...
                                     116

-------
     Change 37 to the  number  of reactive species and 41  to  the  total  number
of species, including inert species.

lines 37-42  DATA  NAME/...
     Change this  data  statement  to  show  the  names  of  the  species  in  the
mechanism.

lines 49-51  DATA  DELTIM/...
     Change the  data  in  IPHO  to the  numbers  of  the photolysis  reactions.
Change the  data  in  VAX  to  specify  the  initial  concentrations of  species
that will not be specified in  the input data to the PBM.

lines 55-67   Change  the  rate  constant  array  RK  to the appropriate  reaction
             rate constants for  the  alternative  kinetic  mechanism.   Rate
             constants that are  temperature-dependent  or  are  for  photolysi s
             reactions are calculated elsewhere and can be  set to  zero here.

line 73  DATA  MAXPRD/3/,...
     Change MAXRXN to the maximum allowable reaction number.   Change NRXN to
the exact number of reactions  in the  alternative  kinetic mechanism.

     For the subroutine ANALYZ:

This subroutine must  be  compiled and linked into  the  PBM system.    It  reads
and analyzes the new  kinetic  mechanism.  The individual  reactions are read,
one to a  card  image,  after all  other inputs have been  read  by the PBM.   The
format for this data set is shown in  Table A-l.
                                     117

-------
     TABLE A-l.   PBM CARD  TYPE  23  - REACTIONS  (1 card for each reaction)
                 (used  with  subroutine ANALYZ)
  Variable   Format
                      Description
Units
NMRC
COEFF

NMPD
     Note:
4(A4,1X)   Alphanumeric names of reactant species
           (maximum=4)
           Coefficients of reactant species  are  set
           equal  to 1.

  F6.0     Stoichiometric coefficient of product species.

  A4       Alphanumeric name of product  species.

A maximum of 3 COEFF,NMPD pairs may be specified on  each  card
(i.e.  3(F6.0,A4)).
                                    118

-------
                              Date
Chief, Atmospheric Modeling Branch
Meteorology and Assessment Division (MD-80)
U.S. Environmental Protection Agency
Research Triangle Park, NC  27711
    I would like to receive future revisions to the
User's Guide for the Photochemical Box Model.
Name
Organization
Address
City	 State	Zip
Phone (Optional) (	)
Computer Characteristics (Optional):
  Computer
  Compiler
  Operating System

-------