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)
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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
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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
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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
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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
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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.
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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
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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
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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
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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-
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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
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RISING MIXED
HEIGHT
ENTRAPMENT OF
POLLUTANTS ALOFT
Figure 1. Schematic illustration of the PBM domain.
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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).
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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
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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.
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(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.
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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.
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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.
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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
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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
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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
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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
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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
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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
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Date
Chief, Atmospheric Modeling Branch
Meteorology and Assessment Division (MD-80)
U.S. Environmental Protection Agency
Research Triangle Park, NC 27711
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