EPA-650/4-74-003
February 1974
Environmental Monitoring Series
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EPA-650/4-74-003
DEVELOPMENT OF MODELING
TECHNIQUE FOR PHOTOCHEMICAL
AIR POLLUTION
by
L. H. Tcuscher and L. E. Mauser
Systems , Science and Software
P.O. Box 1620
La Jolla, California 92037
Contract No. 68-02-0272
Program Element No. 1A1009
EPA Project Officer: Kenneth L. Calder
Meteorology Laboratory
National Environmental Research Center
Research Triangle Park, North Carolina 27711
Prepared for
OFFICE OF RESEARCH AND DEVELOPMENT
U.S. ENVIRONMENTAL PROTECTION AGENCY
WASHINGTON, D.C. 20460
February 1974
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This report has been reviewed by the Environmental Protection Agency
and approved for publication. Approval does not signify that the
contents necessarily reflect the views and policies of the Agency,
nor does mention of trade names or commercial products constitute
endorsement or recommendation for use.
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TECHNICAL REPORT DATA
(Please read Instructions on the reverse before completing)
1 REPORT NO
EPA-650/4-74-003
3. RECIPIENT'S ACCESSION-NO.
4 TITLE AND SUBTITLE
Development of Modeling Technique for Photochemical
Air Pollution
5. REPORT DATE
February 1974
6. PERFORMING ORGANIZATION CODE
7 AUTHOR(S)
L. H. Teuscher and L. E. Hauser
8. PERFORMING ORGANIZATION REPORT NO
9 PERFORMING ORGANIZATION NAME AND ADDRESS
Systems, Science and Software
P. 0. Box 1620
La Jolla, Ca. 92037
10 PROGRAM ELEMENT NO
1A1009
11 CONTRACT/GRANT NO
68-02-0272
12. SPONSORING AGENCY NAME AND ADDRESS
Meteorology Laboratory, EPA
National Environmental Research Center
Research Triangle Park, N. C. 27711
13. TYPE OF REPORT AND PERIOD COVERED
Final Report.
14. SPONSORING AGENCY CODE
15. SUPPLEMENTARY NOTES
16 ABSTRACT
A new particle-in-cell code has been developed and applied to the simulation
of photochemical air pollution in the Los Angeles basin. The method is a
Lagrangian one in which a parcel of air is followed and the chemistry takes place
within it, in contrast to an earlier method in which the photochemical kinetics
is considered in a three-dimensional space of fixed Eulerian cells. Although it
can be shown that inherent errors are associated with the Eulerian scheme of
computation it has not previously been clear how important these errors would
be in actual simulations, when compared to the results of Lagrangian chemistry.
In the present study the two methods were compared with actual measurements of
photochemical air pollution for a selected day in the Los Angeles basin. The
results obtained indicated that in the present rough state-of-the-art as regards
modeling the chemical kinetics there is little to choose between the two methods.
Some calculations were also made to test the sensitivity of the results to the
input data. These emphasized the non-linearities of the problem and the dangers
in extrapolating air quality levels simply from changes in emissions. The
report documents the new Lagrangian code and provides a users guide to its
operation.
17.
KEY WORDS AND DOCUMENT ANALYSIS
DESCRIPTORS
b. IDENTIFIERS/OPEN ENDED TERMS
c. COSATI Field/Group
Air Pollution
Mathematical Modeling
18 DISTRIBUTION STATEMENT
19. SECURITY CLASS (This Report)
Unclassified
21 NO OF PAGES
91
2O SECURITY CLASS (Thispage)
Unclassified
22 PRICE
EPA Form 2220-1 (9-73)
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EPA Form 2220-1 (9-73) (Reverse)
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SSS-R-74-1756
TABLE OF CONTENTS
Page
PART I - THEORY AND TECHNICAL RESULTS
1. INTRODUCTION 1
1.1 Errors in Eulerian Chemistry 2
1.2 Initial Evaluation of Errors for Observed
Concentrations 4
2. DESCRIPTION OF THE LAGRANGIAN METHOD 7
2.1 The Diffusion Equation 7
2.2 Particle Advection 8
2.3 Eulerian Cell Concentration 12
2.4 Sources 13
2.5 Chemical Reactions 16
2.6 General Code Operation 16
3. TESTING OF THE NEXUS/L CODE 18
4. PHOTOCHEMICAL MECHANISM AND SIMULATION 21
5. SUMMARY AND CONCLUSIONS 39
References 40
PART II - OPERATIONS MANUAL
1. INTRODUCTION 41
2. DISCUSSION OF THE NEXUS/L CODE 42
2.1 Grid Labeling Conventions 42
2.2 The Nexus/L Particles 42
2.3 Flow Logic of the Nexus/L Code 44
2.4 Glossary of Key Quantities 48
ii
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SSS-R-74-1756
TABLE OF CONTENTS, contd.
Page
2.5 How Problems are Generated 49
2.5.1 Namelist "START" 49
2.5.2 Namelist "SPECS" 49
2.5.3 Namelist "GEN" 52
3. CODE LISTING 54
4. A SAMPLE TEST CALCULATION 85
4.1 Code Changes 85
4.2 Input to Generate Test Calculation 86
4.3 Cycle 1 Output 88
Reference 88
111
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SYSTEMS. SCIENCE AND SOFTWARE
SSS-R-74-1756
PART I
THEORY AND TECHNICAL RESULTS
P.O. BOX 1620, LA JOLLA, CALIFORNIA 92037, TELEPHONE (714) 453-O06O
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SSS-R-74-1756
1, INTRODUCTION
During the past years, the Environmental Protection
Agency (EPA) and predecessor organizations have funded the
development of photochemical simulation models which are to
be used in the evaluation of present photochemical air pollu-
tion problems, the prediction of potential control strategies
and the impact of new industrial plant siting on an urban re-
gion.
Two general methods of approach have evolved for
photochemical simulation. The first model, typified by the
models developed by Eschenroeder, et.al. (1971) and System
Development Corporation (1970) is a Lagrangian method where a
parcel of air is followed and chemistry takes place inside
the packet of air. The other approach that has been consid-
ered is an Eulerian approach where the three-dimensional space
is divided into subvolumes or cells and during each time in-
crement pollutants are allowed to move from cell to cell by
wind advection and diffusion. Roth, et.al. (1971) have devel-
oped a model along these lines. Systems, Science and Software
(1971) developed a composite model using the PICK method
(Particle-In-Cell with K-theory diffusion) which has Lagrangian
characteristics but does chemistry in fixed Eulerian cells.
The objective of the research effort described in this
report was to extend the model developed by Systems, Science
and Software (S3) so that the photochemical kinetics can be
considered in a Lagrangian framework and comparisons between
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SSS-R-74-1756
results using Eulerian and Lagrangian chemistry can be made to
determine in actual practice if significant differences be-
tween the methods occur. It can be shown that some inherent
errors do exist in Eulerian chemistry; however, it is not clear
how important quantitatively these errors will be when com-
pared to the results of the Lagrangian chemistry in actual
simulations.
1.1
ERRORS IN EULERIAN CHEMISTRY
This illustration of the basis for the inherent errors
in Eulerian chemistry was originally presented in the S3 Final
Report in partial fulfillment of EPA Contract 68-02-0006.
Consider a one-dimensional problem as illustrated in
Figure 1.
CELL 1
0.0
1.0
1.0
1.0
0.0
0.0
Figure 1. Initial distribution of primary pollutant A.
Initially, cells 2-4 each have only primary pollutant, A, with
cell concentration equal to 1.0. The effects of advection for
a wind blowing four-tenths of a cell in time step At are simu-
lated first, resulting in the distribution shown in Figure 2.
If a quadratic chemical mechanism (A + A •* B) is hypothesized
to illustrate the non-linearities in chemical kinetics rate
equations, the rate equations can be written as
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CELL
SSS-R-74-1756
0.0
0.6
1.0
1.0
0.4
0.0
Figure 2. Distribution of primary pollutant A
after advection.
dt
__ .. . 2
~ l J
Furthermore, if k is small, then k[A]2 At « [A] and the
effects of the chemical reaction on the concentration of A
can be ignored in order to focus on the secondary pollutant
production. With [A] approximately constant during the re-
actions the equation for production of [B] can be integrated
[B] = k[A] 2 At .
That is, the production of the secondary pollutant is propor-
tional to the square of the concentration of the primary pol-
lutant. If, as an Eulerian technique would require, the cell
concentrations of A are used in this equation, the distribu-
tion of B would be as shown in Figure 3.
CELL 1
0.0
0.36 kAt
1.0 kAt
1.0 kAt
0.16 kAt
0.0
Figure 3. Distribution of secondary pollutant, B,
calculated from cell concentrations
given in Figure 2.
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On the other hand, the concentration of A inside the puff
is 1.0 and outside 0.0. That is, in a Lagrangian frame the
production of B would be as shown in Figure 4.
CELL
0.0
0.6 kAt
1.0 kAt
1.0 kAt
0.4 kAt
0.0
Figure 4. Distribution of secondary pollutant, B,
calculated from Lagrangian concentration,
This is the physically correct picture. The methodology used
in chemical simulation with Eulerian cell concentrations in-
troduced errors of 40% in cell 2 and 60% in cell 5 when com-
pared to the correct Figure 4.
1.2 INITIAL EVALUATION OF ERRORS FOR OBSERVED CONCENTRA-
TIONS
In this section, observed concentrations at the Down-
town Los Angeles and Pasadena stations of the Los Angeles
County Air Pollution Control District (APCD) are used to illu-
strate and evaluate the Eulerian concentration errors. At
7:00 a.m., on September 30, 1969, the following concentrations
were observed:
Downtown
Los Angeles
Pasadena
NO
NO 2
HC
0,
51 pphm
1 pphm
9 ppm
3 pphm
19 pphm
9 pphm
5 ppm
1 pphm
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SSS-R-74-1756
These sets of concentrations can be used as initial conditions
for a chemical reaction simulation. In this illustration, the
simulation uses the CHEM computer code as described in the pre-
viously referenced S3 Final Report. The results after 5 and 10
minutes are shown in the first column of Table I.
TABLE I
TIME
0
5
10
POLLUTANT
NO
N02
HC
°3
NO
N02
HC
°3
NO
N02
HC
°3
LOS
ANGELES
51.0
1.0
9.0
3.0
46.0
5.8
9.0
0.02
43.0
8.9
9.0
0.04
PASADENA
19.0
9.0
5.0
1.0
16.0
11.0
5.0
0.1
14.0
14.0
5.0
0.2
MIXED CELL
LAGRANGIAN
19.0
9.0
5.0
1.0
28.0
9.2
6.6
0.08
37.0
9.8
8.2
0.07
EULERIAN
19.0
9.0
5.0
1.0
27.0
10.0
6.6
0.06
37.0
7.8
8.2
0.03
The Lagrangian and Eulerian results listed under
"Mixed Cell" correspond to a position intermediate between
Downtown Los Angeles and Pasadena. Initially, the air at this
position corresponds to that over Pasadena. It has been as-
sumed for this illustration that "Downtown"-type air replaces
four-tenths of the "Pasadena" air over this position each five
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SSS-R-74-1756
minutes. Corresponding to Figure 1, the position being exam-
ined is similar to cells 2 or 5. The Lagrangian results are
just the proper proportions of the two types of air. The
Eulerian results show the effects of performing the chemical
simulation with "mixed" cell concentrations - an error of ap-
proximately 10% in O3 and 20% in N02 in only two cycles (10
minutes). After a few hours errors inherent in the Eulerian
simulation may be compounded and the results may be meaningless
or, on the other hand, the errors may tend to average out.
This illustration is, like the first illustration, a
gross over-simplification. These inherent errors dominate only
where large gradients are present. The objective of the pre-
sent research is to examine the potential differences by com-
pleting comparison calculations of the Los Angeles basin using
both the Eulerian and Lagrangian chemistry, and then evaluating
the two techniques if significant differences occur.
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2, DESCRIPTION OF THE LAGRANGIAN METHOD
2.1 THE DIFFUSION EQUATION
In this report a Lagrangian approach to the solution
of the "K-theory" equation describing the advection and dis-
persion of pollutants in the atmosphere is presented. In a
previous study, Systems, Science and Software (1971) describes
the PICK method where each particle represents an amount of
mass which is transported by winds and dispersion is accounted
for by a "turbulent flux velocity." The PICK method has been
applied to two- and three-dimensional air pollution problems
with good results. Artificial dispersion usually found in
Eulerian codes is greatly reduced and good definition of dis-
tributions can be maintained.
In the Lagrangian approach, it is necessary that the
particles do not represent mass but represent concentration of
pollutant so that chemistry can be accomplished within each
particle as it moves along. The basic ideas of particle repre-
sentation used by S3 (1971) are utilized in the development of
the new computer simulation model.
The basic Eulerian equation which is to be solved is
a set of coupled K-theory equations for each chemical specie
as shown in Eq. (1).
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SSS-R-74-1756
3C± 3^ 3^ 3C,
3t + U3x + V3v + WTz~
where
C.
x,y,z
u,v,w
K ,K ,K
x y z
9ci\
•^r— I
/
S.
chem
concentration of ith specie
Cartesian coordinates
wind velocities
diffusivities
source rate of ith specie
rate of change of ith specie due to
chemical reactions
Equation (1) is not completely general, since the diffusivity
should be considered as a tensor and the x,yfz axes are not
necessarily principle axes as would be inferred from Eq. (1) .
However, the current knowledge of diffusivity variation in the
atmosphere does not allow a more detailed description than im-
plied by Eq. (1) so the developed model does not consider a
more general formulation.
2.2
PARTICLE ADVECTION
In the Lagrangian PICK code each particle represents a
specific concentration; that is, associated with each particle
is a concentration of pollutant. Therefore, the concentration
in an (Eulerian) cell can be determined by appropriately aver-
aging over th« total numbers of particles in the cell. The
averaging method used is discussed in Section 2.3. If more
than one pollutant is being considered, such as in photochemical
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SSS-R-74-1756
simulations, then concentrations of several pollutant species
can be associated with the same particle. For example, a
single particle could be associated with the concentrations
of HC, NO, NO,, HNO2 and O.,. Chemical reactions would be
carried out for each particle as it travels through the grid.
Thus, the description of the change of pollutant concentrations
due to the chemical reactions and advection will be described
in a purely Lagrangian manner. However, for the purpose of
(1) editing the results, (2) introducing pollutant sources
into the problem, (3) calculating diffusion fluxes, and
(4) inputing a wind field, an Eulerian grid system is still
used. This grid system is identical to that used in NEXUS
and the method of computing particle velocity by volume aver-
aging is identical to that used for calculating particle
velocity in NEXUS. Each cell has a velocity vector located
at the cell center. The particles in the cells are then moved
for each time step with a velocity obtained by linear inter-
polation according to the position of the particle between the
centers of adjacent cells. This is illustrated for two dimen-
sions in Figure 5. Using v1^ to denote the total particle
velocity vector (u,v)
Ax
Ax
The shaded rectangular area in Figure 5 is cell-sized and
centered at the particle position. Rearranging the terms in
Eq. (2) gives:
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SSS-R-74-1756
Figure 5. Area weighting interpolation
for total velocity.
(3)
+ (x,^,-
The product (x-xi) (y-y^) multiplying v^+i -j + i is the
shaded area overlapping cell (i+l,j+l) in Figure 5. Simi-
larly, the other products give the areas of the overlap with
the other cells. To simplify notation, the commas used to
separate the subscripts will be suppressed for the remainder
of this report.
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In three dimensions, the analogous volume overlap is
used. Therefore, in three dimensions, the velocity for a
particle would be determined by the volume fraction in each
of the surrounding cells. This would be computed as:
vp = V v fp
* Z-f ijk ijk
ijk
where
vp = particle velocity
v. ., = velocity in cell ijk
IJK
fp., = the fraction of the pth particle volume
1DK in the ijk cell
The sum is over the cells (ijk) where f.., is non-zero.
1]K
This will normally be eight cells. (For example, four in a
plane as shown in Figure 5 and four in the level above or be-
low) .
In the PICK method, the calculation to advance the
particle configuration in time proceeds in steps or cycles,
each of which calculates the desired quantities for time
t+At in terms of those at time t (an "explicit" time advance-
ment procedure)
x(t+At) = x(t) + uAt
(4)
y(t+At) = y(t) + vAt .
The velocities are the total velocities determined for the
beginning of the time interval and interpolated to initial
particle positions. These are held constant throughout any
elementary time interval. It is evident that the magnitude
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of the time interval At must be restricted, as otherwise a
particle could pass through many cells in a cycle and well out
of the region for which its velocity was interpolated. This
could result in large inaccuracies and instabilities in the
solution. Limiting the time step so that no particle moves
more than four-tenths of a cell within any one cycle has been
used as an empirical rule to avoid this problem.
2.3 EULERIAN CELL CONCENTRATION
The pollutant concentration in each cell is also com-
puted by volume averaging of the particle concentrations.
Since each particle carries concentration, it is necessary to
have particles everywhere in the domain of interest. The
method of computing the Eulerian cell concentrations is to
associate with each particle a volume equal to a cell volume.
It is not necessary to choose the particle volume to be equal
to the cell volume; any choice would be valid. However, if
the particle volume were equal to several cell volumes, the
pollutant distributions would be necessarily spread out and
"smeared." The other choice would be to choose a particle
volume smaller than a cell volume. This would increase the
number of particles necessary to carry out a calculation,
since sufficient particles are required to cover all of the
Eulerian grid. It would also increase the computational com-
plexity. Since the fixed grid is governing all other aspects
of the problem, such as velocity input and source input, it
seems reasonable to assume a particle volume equal to a cell
volume.
The Eulerian cell concentration is calculated by com-
puting a volume average from Eq. (5):
12
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where
SSS-R-74-1756
NP
£
p=i
cpfP.k
(5)
£.
p=l
c^
NP
f
= concentration in cell ijk
= particle concentration
= total number of particles in the problem
= the fraction of the pth particle volume
in the ijk cell
2.4
SOURCES
The method of attributing sources to a particle is al-
most the reverse procedure. All sources are treated as volume
sources and are expressed in units of concentration per unit
time (for example, ppm/min). As with any grid method, the
smallest resolvable scale is one cell. Thus, treatment of
sources as volume sources is not a serious deficiency. The
method of computing the source rate for each particle is to
take the fraction of the particle volume in the cell times the
source rate of that cell to determine the particle source rate.
This procedure is followed for all cells within which a por-
tion of the particle volume lies, resulting in the expression:
sP - L Z v
i J
S... f?.
i3k --
(6)
13
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where
S.., = source strength in ijk cell
f? = fraction of pth particle volume in
1Dk cell ijk
For inert pollutants, the change in concentration of a
particle due to sources is simply computed by multiplying
the particle source rate by the total time step of the compu-
tation cycle. For photochemical pollutants, the source is
incorporated into the chemistry routine.
In this model, diffusion is also treated as a source
or sink. After the concentration is obtained in each of the
Eulerian cells, then the time rate of concentration change
in each Eulerian cell is computed using the usual centered
difference scheme. The resulting difference equation is:
K.
i+Sjk
/Ci+ljk"Cijk\ „ /Cijk"Ci-ljk
1k\ Ax / " Ki-Sik\ Ax
A"x
I\ • •
Ay
„ (Cijk"Cij-lk\
" ij-'skV Ay /
Az
Az
Az
(7)
v/here
= diffusion source in the ijk cell
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= concentration in the ijk cell
= diffusivity at center of cell ijk (sub-
scripts in Eq. (7) with-t^ added to the
integer subscripts indicate boundary
values; see Figure 6)
Ax,Ay,Az = cell dimensions
(1-l.J.k)
(i.j.k)
Figure 6. Location of centers of cells and
interfaces in (i,jfk) notation.
The Lagrangian version of Eq. (1) is assumed to hold
for each Lagrangian particle in the system, so that the equa-
tion solved for each particle is:
DC dC. v
_ i _ _ i \
Dt 3t /
/
,
chem
sources
(8)
where ^r- represents the time rate of change moving with a
fluid particle (which is represented by the particles used in
the numerical method.
represents the particle
sources
source rates, including diffusion, which are computed from
the cell source rates using Eq. (6). Thus, the change in con-
centration of a particle is due to chemistry, diffusion and
sources.
15
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2.5 CHEMICAL REACTIONS
As in the NEXUS/P code developed by S3 (1972), the
chemistry module is such that it is very simple to implement
another chemical reaction system. The basic input to the
chemistry routine is: (1) the concentration of each pollutant
species, and (2) the source rate of the pollutant due to
sources and diffusion. The chemistry routine then solves the
coupled non-linear equations:
- Fi - RiCi + Si
where
F. = f.(C-) - formation rate of C.
R.C. = r.(C.)C. - removal rate of Ci
S. = source rate of C.
2.6 GENERAL CODE OPERATION
Figure 7 depicts the logical sequence used in each
cycle of calculation. Because each particle contains the con-
centration of all species, the total number of particles re-
quired in the calculations are less than required in a NEXUS/P
calculation. Consequently, some savings in the use of auxili-
ary storage is provided.
16
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READ INPUT
WINDS, DIFFUSIVITIES
AND SOURCES
CALCULATE DIFFUSION
SOURCE FOR EACH
PARTICLE
COMPUTE CHANGE
IN EACH PARTICLE DUE
TO PHOTOCHEMISTRY
ADVECT EACH PARTICLE
BY THE AMBIENT
WIND FIELD
COMPUTE NEW CON-
CENTRATION IN
EACH CELL
Figure 7. A typical cycle in the NEXUS/L code,
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3, TESTING OF THE NEXUS/L CODE
Since each particle in the NEXUS/L code represents a
concentration of pollutant, it is necessary to have sufficient
particles distributed throughout the grid so that all space is
occupied by at least one particle volume. Another difficulty
with a Lagrangian code is the accuracy with which the distri-
bution can be interpolated onto the Eulerian grid. If a
sharply peaked distribution is being advected then the posi-
tion of the gradients within a cell can cause the distribution
to appear to be distorted. However, when the distribution re-
turns to a position similar to the original, the Eulerian re-
sults will agree with the actual distribution.
In a previous report, S3 (1971), describing the PICK
method, a test problem used to study the accuracy of the code
was the advection of a Gaussian distribution. The same test
problem was considered using the NEXUS/L code. The distribu-
tion was defined initially by
C(x,y,0) = 71.l(exp -[(x-9)2 + (y-9)2/l2.5] } .
The velocities were chosen as v = lOm/sec and v = 5 m/sec.
Figure 8 shows the motion of the Gaussian distribution across
the grid. There is no distortion of the distribution. The
peak concentration in each cell remained at its initial con-
centration value. This particular test problem was run with
1, 2 and 4 particles in each cell. The results were independent
18
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i ' i- r «
rtrt-r rrt.-rfifrrrrnB"-c.-;r-r-.'
, v, .. .,
•! 4* M I* t I
f.r--,,
^
Figure 8. Advection of a Gaussian distribution v = 10 m/sec
and v = 5 m/sec.
19
-------
SSS-R-74-1756
of the number of particles used. This test problem indicates
that advection is properly treated using the modified particle
method and the advantages attributed to the particle method
applied in the modified approach.
20
-------
SSS-R-74-1756
, PHOTOCHEMICAL MECHANISM AND SIMULATION
The photochemical mechanism used for the simulation
results presented is a mechanism developed by Eschenroeder and
Martinez (1972). Table II gives the mechanism and the rate
coefficients used. This mechanism contains three branching
factors, b,,b2,b_ in Eqs. (3), (4) and (5), which account for
the production of RO-, the generalized oxidant radical, and
one yield factor, y, in Eq. (6), which affects the amount of
OH radical produced.
By carefully selecting these parameters, the resulting
rate of change of pollutants can be made to agree with almost
any desired result. The method of selecting these parameters
was to examine the behavior of a "basin average" obtained by
averaging the actual pollutant measurements from the APCD sta-
tions for the simulation day, September 30, 1969. An average
source rate was determined for each pollutant and a series of
chemical simulations was made varying the branching factors
and yield factor to provide a reasonable fit to the average
chemical behavior of the basin. The reason these "free" param-
eters exist is that the exact composition of the hydrocarbons
present is not known and if it were, the chemistry required to
include each hydrocarbon species would make the system too com-
plex to be manageable. Thus, a "generalized lumped hydrocarbon"
is used and consequently the "free" parameters appear and must
be adjusted for any hydrocarbon mix. Eschenroeder and Martinez
(1972) discuss this point at some length.
21
-------
SSS-R-74-1756
TABLE II
PHOTOCHEMICAL KINETICS SYSTEM
Reaction
Rate Constants
la.
2.
3.
4.
5.
6.
7.
8.
9.
10.
(hv) + N02 •+ NO + 0
O + (O2) + M •* O3 + (M)
NO
(02)
O + HC •* (b;L)R02
OH + HC •+ (b2)RO2
O3 •*• HC H
RO^ + NO
(y)OH
RO
NO
PAN
'2 —2
OH + NO -»• MONO
OH + NO •*• HNO3
(hv) + HONO -+ OH + NO
H2O
11". NO + N02 •*• 2HONO
12.
13.
^
14- N2°5* o
15. N.O- + (H-0) •* 2HNO-.
« O fc W
where b. = 10, b_ = 10 / b.
N2°5
-1*
0.267 min
2.64 x io6 min"1
26.7 ppm min
2.81 x 10~ ppm min"
4 -1 -1
1.5 x 10 ppm min
4.0 x 10~ ppm" min
1.0 x 10 ppm min
2 -1 -1
2.0 x 10 ppm min
1.5 x 10 ppm min
3.0 x 10 ppm min
1.0 x io~3 min"1*
1.0 x 10~3 min"1
-2 -1 -1
5.0 x 10 ppm min
4.5 x- 10 ppm" min"
1.4 x 10 ppm" min"
6.05 x io1 min"1
= 0.1, and y = 0.1.
Corresponding to noon value of solar insolation.
22
-------
-------
.3)
V)
/qpc D. j.c
^ol Ocrw^/^Hxj- _T
TJ /vuiJ- T /h^tAoJ- AJLtM.C,l-
1 . d f
t) fji*-* smc*^ cnxx^ £Ltoe^>p^^-^ c^a^^o ^co/- cu^ cu*cl£t~.^ 4^ (*-*-*-*£ \—
d
u
P .^ L. -ii*. ,
a.
-------
SSS-R-74-1756
Photochemical smog in the Los Angeles basin on Septem-
ber 30, 1969, was simulated using NEXUS/P. This calculation
was a repeat of the calculation reported by S3 (1971) with a
revised chemical mechanism. The chemical mechanism used was
the mechanism by Eschenroeder and Martinez, shown in Table II,
with five calculated species (NO, N02/ HC, O3 and HN02) and
three species in pseudo-equilibrium (0, RO- and OH). The
source inventory used was reported by Roberts, et.al. (1971).
The required meteorological wind data were obtained from
Dickson and Start (1971) and Roth (1971) provided inversion
height data. The 16-hour real time simulation required 1.5
hours on a UNIVAC 1108. Approximately one-half hour was
spent in chemical simulation and one-half hour in data manipu-
lation.
The NEXUS/L code was used to perform a comparison to
the updated NEXUS/P calculation. The same winds, diffusivities
and sources were used for this photochemical simulation. A
conparison of the results provided by the two codes is shown
in Figures 9 through 18. The available APCD data are also
presented.
An examination of the basin averaged results, the aver-
age of results at all APCD stations, shown in Figure 9, yields
some general conclusions regarding the differences exhibited
between the two calculations. The N02 levels in the NEXUS/P
calculations show a general trend of being larger than in the
NEXUS/L calculation. The peak value is 15% higher. The NO,
levels remain above the 10 pphm level throughout the afternoon
in the NEXUS/P results, whereas the NO- disappears between
1:00 and 2:00 p.m. in the NEXUS/L results. The disparity be-
tween the N02 results from each calculation causes the oxidant
levels, represented by 03 in the chemical model, to also be
different in the two calculations. The basin average results
indicate peak values 30% higher for the NEXUS/L calculation and
the peak values occur l-l's hours later in the day.
23
-------
Baain Avaraqe — NO
NJ
50
_ 40 -
10
g 20 H
I
S 10 -I
Baiin *v«r«g« — MO_
NCXUS/P
NEXUS/L
APCD
7 I 9 • 10
11 12
Tine (hour)
214
S 20
S
5 10
HEXUS/P
NEXUS/L
APCD
10 11 12 1
Time (hour)•
U •
1J •
c
o
tt
z •
S
&»ln Averag* -
NEXUS/P
MEXUS/L
APCD
\
\
• 9 10
11 12 1
Ti«e (hour)
23 4
Batin Averaga — HC
\
\
HEXUS/P
NEXUS/L
APCD
9 . 10 11 12 1
Tina (hour)
214
cn
CO
CO
I
-J
^
I
Ul
en
Figure 9. Basin average pollutant concentrations
-------
MO - Downtown Loi Anoal**
- Downtown Lot Ang«l«i
10 11 12
lima (hour)
60,
10 11 12
Tin (hour)
to
Ul
21
I
5 ,.
- Downtown Lo* »ng«l««
NEXUS/P
NEXUS/I
APCD
10 11 12
TIM (hour)
10
& 4.
BC — Downtown Los
NEXUS/P
NEXUS/L
APCD
10 11 12
Tin* (hour)
234
Cfi
en
en
i
ui
Figure 10. Downtown Los Anaeles pollutant concentrations.
-------
- Mhittltr
so
40
10
\
\
HO - Whlttltr
-NEXU3/P
-NEXUS/L
-APCD
10 11 12
TlJM (hour)
40
10
— NEXUS/P
NEXUS/L
APCD
10 11 12
Ti»o (hour)
cn
] 4
- a
HC - Mhlttl«r
NEXUS/P
NEXUS/L
Tin* (hour)
10 11 12
Tine (hour)
cn
cn
cn
I
f
I
H
^J
Ul
Figure 11. Whittier pollutant concentrations
-------
to
NO - long B«.ch
NO, - Long B««ch
JO-
40
u 20
8
NEXUS/?
NEXUS/L
APCD
10
11 12 '
(hour)
10.
NEXUS/P
NEXUS/L
APCD
10 11 1]
Tin (hour)
0. — Long Beach
DC - Long 6««ch
7 I
10 11 12 1
Time (hour)
NEXUS/P
NEXUS/L
2 3
en
M
I
V
Figure 12. Long Beach pollutant concentrations.
-------
NO - Burbank
70 ,
10 11 12 1
TlJM (hour)
NEXUS/P
NEXUS/L
A PCD
2 3
!4C
§30
«l
4
3
8 20
- Burbank
NEXUS/P
NEXUS/L
APCD
7 e
9 10
11 12
TlM (hour)
00
BC - Burbtnk
NEXUS/P
NEXUS/L
(hour)
Tln» (hour)
Cfi
w
en
Ul
en
Figure 13. Burbank pollutant concentrations
-------
NO - P«i»d«n«
40 •
L
§
\
\
NEXUS/P
. NEXUS A
APCU
I 1
10 11 11
TiM (hour)
50
I
10 11 1} 1
Tine (hour)
2 }
KJ
36-
32 -
28 -
24-
I
"'
5
S
0 12
a 9 10
11 12 1
TlM (hour)
3 4
I
£ 8
HC -
NEXUS/P
HEXUS/L
»I>CD
\
\
\
\
I 9 10
11 12
Time (hour)
0}
Cfi
en
i
tn
Figure 14. Pasadena pollutant concentrations.
-------
U)
o
50,
NO - ««««d.
10 11 11
Tim« (hour)
NEXUS/P
— NEXUS/L
— APCD
50
g
o 10
NEXUS/P
NEXUS/L
WCD
10 11 11
Time (hour)
HC - «.««d
JO-i
16
a,
§
/
NEXUS/P
NEXUS/T.
WCD
1 2
10 i
—• NEXUS/P
NEXUS/L
APCD
I I I
10 U 12
Tim (hour)
w
en
U1
cr,
Figure 15. Reseda pollutant concentrations
-------
HO - WMt Loi JhngalM
SO .
l<0-I
10
NEXUS/?
NEXUSA
APCO
10 11 12 1
Time (hour)
50-
_
I
20
NEXUS/?
NEXUS/L
RPCD
10 11 13
Tina (hour)
U>
J8 -
10 11 12
TiM (hour)
BC - W*lt LOI
10 11 12 1
TlH (hour) '
W
W
cn
I
a
Ln
Figure 16. West Los Angeles pollutant concentrations.
-------
NO, - AIUI*
20 i
12
\
\
HO - Atuil
— NEXUS/P
NEXUS/L
XPCD
10
11 12
Tina (hour)
3 4
50-,
_ 40
I
8 10
HEXUS/P
NEXUS/L
. XPCD
10
11 12
Ti«» (hour)
U)
K)
10 -i
2 -
RC — AIUBA
10
I I
11 12
Tina (hour)
cn
en
Figure 17. Azusa pollutant concentrations,
-------
NO - Lennox
«n
SO-
20-
10-
7 I
KFXUS/P
KEXUSA
APCD
10
11 12
Tim* (hour)
JO -
- 40
e 30
NEXUS/r
NEXUS/L
APCD
10 11 12 1
Tine (hour)
Ui
UJ
IK - Lennox
10 11 12
Tine (hour)
en
en
en
Figure 18. Lennox pollutant concentrations.
-------
SSS-R-74-1756
The general character of the NEXUS/L results is that
they are much smoother than the NEXUS/P results. One reason
for this is the averaging technique used to relate particle
concentrations to cell concentrations for editing purposes.
The general smoothing of the results is also indicated by exam-
ining the peak 0, concentrations at each station. These re-
sults are shown in Table III. The NEXUS/L results over-predict
at the stations near the coastline and underpredict in the high
oxidant areas of Pasadena and Azusa.
TABLE III
PEAK OXIDANT CONCENTRATION
STATION
Pasadena
Long Beach
Lennox
West Los Angeles
Whittier
Azusa
Downtown
Burbank
Reseda
NEXUS/P
18
18
4
12
12
12
22
21
2
NEXUS/L
20
20
18
26
24
20
22
24
16
APCD
36
8
8
12
9
28
22
20
8
An examination of the comparison of the two different
simulation results and the actual measurements indicate no
trends which would allow one to choose one simulation as being
superior to the other. From the results it is possible to
determine that inherent errors in the Eulerian photochemistry
are not so large that they cannot be overcome by adjusting the
chemical reaction parameter. The examination of the chemical
reaction system prior to the simulations to determine the rate
34
-------
SSS-R-74-1756
constants and branching factors has shown that the system is
extremely sensitive to these parameters. The results of the
calculations can be significantly affected by rather minor
changes in these parameters. Therefore, the parameters them-
selves are the controlling factors in any simulation, not the
simulation technique.
This draws one to the conclusion, that either Eulerian
or Lagrangian chemistry is satisfactory given the current
state-of-the-art in photochemical lump-parameter modeling.
A second photochemical simulation was run for Los
Angeles for the same day using the NEXUS/L code. The purpose
of this simulation was to test the sensitivity of the results
to the input data. For the second simulation the sources
were doubled so that twice as much total emissions were intro-
duced into the problem. Some comparative results are shown
in Figures 19 through 21. The calculated results do show a
change in the general behavior of the pollutant concentra-
tions. In particular, the NO- peak is much increased. How-
ever, the ozone peak is not increased particularly but is
moved later in time. The same trend is noted at the Burbank
and Downtown Los Angeles locations.
These results point out that a photochemical model
such as NEXUS/L can be used for sensitivity calculations and
will show differences because of changes in emissions.
35
-------
CT\
50
40 J
g 10
a
M
I"
10
Baiin
- NO
— NEXUS/L Actuil Eklnlon*
NEXUS/L Ealiiloni Doubled
» 10 11 12 1
Tim (hour)
50
40
30
10
BMin Av»rug« - NO
NCXUS/L Actual Emlnioni
NEXUS/L EmUlloni Doubled
10 11 1) 1'
TIM (hour)
20,
B«lln Average -
— NEXUS/L Actual Eoiiiioni
-— NEXUS/L BmUiloni Doubled
10 11 11
rim* (hour)
5 ,
r
i,
u
S
•••In
— NEXUS/L Actual EaUnloni
NEXUS/L [millions Doubled
10 11 11
TlM (hour)
Figure 19. Comparison of basin-average NEXUS/L results using actual emissions
and double emission.
en
M
I
LT1
(Tv
-------
NO - Downtown Lo*
NEXUS/L Actual E«i8«ion.
—- NEXUS/L Eaiaiiona Doubled
10 11 12
Tine (hour)
60,
- Donntonn Lot Angelea
NEXUS/L Actual EBleeloni
NEXUS/L B»tiaion« Doubled
10 11 11
TlH (hour)
16
0 - Downtown Los Angela.
NEXUS/L Actual EBlolone
NEXUS/L Enlaelona Doubled
10 11 12 1
TIM (hour)
12
i ,
6
HC - Downtown Lo. Angelea
NEXUS/L Actual EBlaliona
NEXUS/L Enl»lon> Doubled
10 11 12
Tine (hour)
Figure 20. Comparison of Downtown Los Angeles NEXUS/L results for actual emis-
sions and double emissions.
en
en
-J
Ul
-------
NO - Burbank
UJ
00
to
- 40
30
10
1»
24 .
- 20
c U
,L
NEXUS/L Actual E»liilon§
NEXUS/L EmUlloni Doubled
10 11 12
TlM (hoar)
NEXUS/L Actual Bnitaloni
NEXUS/L Emliiloni Doubled
10 11 12 1 114
TlM (hour)
70
50
° 40
4J
4
B
I"
s
20
10 |
— NEXUS/L Actual Bioiailoni
NEXUS/L Bmilllonl Doubled
\
\
10
11 12
TlM (hour)
BC - (urbank
NEXUS/L Actual
— NEXUS/L Eniiaioni Doubled
10 11 12
TlM (hour)
Figure 21. Comparison of Burbank NEXUS/L results for actual emissions and
double emissions.
en
tn
en
I
LTl
CTl
-------
SSS-R-74-1756
5, SUMMARY AND CONCLUSIONS
A new particle-in-cell code has been developed which
employs Lagrangian chemistry and applied to the simulation of
photochemical air pollution in the Los Angeles basin. These
results are compared with NEXUS/P results and APCD measure-
ments for the selected day. The results of the calculations
indicate that either approach, the Eulerian or Lagrangian
chemistry, can be used.
An additional calculation was made doubling all of the
emissions. The oxidant levels as computed by the simulation
were not significantly greater. This is consistent with the
expectation that oxidant levels are effected by the NO /HC
X
ratio rather than the actual emission levels. These results
indicate that care must be taken in extrapolating air quality
levels from change in emissions.
39
-------
SSS-R-74-1756
REFERENCES
1. Dickson, C.R. and G. Start, private communication (1971).
2. Eschenroeder, A.Q. and J.R. Martinez, "Concepts and Ap-
plications of Photochemical Smog Models," Report No. TM
1516 (June 1971), General Research Corporation, Santa
Barbara, California.
3. Eschenroeder, A.Q. and J.R. Martinez, "Evaluation of a
Photochemical Pollution Simulation M flel," Contract No.
68-02-0336 (September 15, 1972), General Research Corpo-
ration, Santa Barbara, California.
4. Roberts, P.J., P.M. Roth and C.L. Nelson, "Contaminant
Models in the Los Angeles Basin — Their Sources Rates
and Distribution," Report No. 71SAI-6 (1971), Systems
Applications, Inc., Beverly Hills, California.
5. Roth, P.M., S.D. Reynolds, P.J. Roberts and J.H. Sein-
feld, "Development of a Simulation Model for Estimating
Ground Level Concentrations of Photochemical Pollutants,"
Report No. 71SAI-21 (July 1971), Systems Applications,
Inc., Beverly Hills, California.
6. "Reactive Pollution Environment Simulation Model (REM) —
User's Guide," (June 1970), Systems Development Corpora-
tion, Santa Monica, California.
7. "A Particle-In-Cell Method for Numerical Solution of the
Atmospheric Diffusion Equations, and Applications to
Air Pollution Problems," Contract No. 68-02-0006, Report
.No. 3SR-844 (November 1971), Systems, Science and Software,
La Jolla, California.
8. "Mathematical Modeling of Photochemical Smog Using the
PICK Method," Contract No. 68-02-0006, APCA Paper No.
72-140 (June 1972), Systems, Science and Software, La
Jolla, California.
40
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SYSTEMS, SCIENCE AND SOFTWARE
SSS-R-74-1756
PART II
OPERATIONS MANUAL
P O. BOX 1620. LA JOLLA. CALIFORNIA 92O37, TELEPHONE (714) 453-O06O
-------
SSS-R-74-1756
1, INTRODUCTION
Systems, Science and Software (S3) has previously
developed and documented the computer codes NEXUS/P and
SETUP.tlj
A new code, NEXUS/L, has been developed and tested.
It differs from the NEXUS/P code in that the photochemical
kinetics are considered in a Lagrangian framework, within
which each particle contains a specific concentration of
each pollutant specie being considered. Previously, in the
NEXUS/P code, each particle represented a fixed mass of an
inidividual pollutant.
The purpose of this volume is to document the
NEXUS/L code and provide a users guide to its operation.
41
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SSS-R-74-1756
2, DISCUSSION OF THE NEXUS/L CODE
2.1 GRID LABELING CONVENTIONS
It is useful to be able to reference the Eulerian
grid in both cell space (dimensionless) and measured space
(meters). The principal axes are noted x, y, and z. The
horizontal planes form x-y space, and z is the vertical co-
ordinate .
The cells have dimensions DX, DY, and DZ , and the
full grid has NX, NY, and NZ cells in the principal axis di-
rections, respectively. Figure 1 shows a two-dimensional
cross-section of the grid. The labeling conventions are the
same as with the NEXUS/P code. In cell space, the cell
centers are integer triplets [I,J,K] in the x, y, and z di-
rections, respectively. The origin in cell space is [0.5,
0.5, 0.5], In measured space, the origin is at [0, 0, 0]
meters. The center of cell [I,J,K], defined in meters, is
[(I-O.S)DX, (J-O.S)DY, (K-O.S)DZ].
2.2 THE NEXUS/L PARTICLES
Each pollutant specie has an individual concentration
within each particle. The particles have arbitrarily been
sized as exactly one Eulerian cell, DX, DY, DZ, in volume.
The concentrations are attributed to the entire particle
volume. The position of particle N is defined by the posi-
tion of its center [XN/ YN , ZN]. It is convenient to use
cell space notation for particle position.
42
-------
U)
3(DY) 3.5
2(DY) 2.5
[1,2]
DY 1.5
DY
[1,1]
0 0.5
[2,1]
..5 2.5 3.5 4.5 ... Cell Space
DX 2(DX) 3(DX) 4(DX)
Measured Space
(meters)
-j
Figure 1. Grid labeling conventions,
-------
SSS-R-74-1756
2 . 3 FLOW LOGIC OF THE NEXUS/L CODE
The calculational sequence of a typical cycle of the
NEXUS/L code is as follows:
(1) advance the cycle counter
(2) obtain updated wind field, diffusivities,
and source emission rates (Eulerian
framework)
(3) advance the problem time
(4) calculate rate of change of concentration
due to diffusion (Eulerian framework)
(5) update the particle concentrations to re-
flect the effects of source emissions and
diffusion and photochemical reactions
(Lagrangian framework)
(6) advect the particles by the wind field to
new positions (Lagrangian framework)
A flow chart of the NEXUS/L main program is given in
Figures 2(a), (b) , and (c) .
44
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SSS-R-74-1756
ICYCL =
0
determine if problem is to
be restarted or generated
fresh. Set up all control
parameters.
• set up certain indices and
constants
• initialize cycle counter
• initialize location and
concentration of Lagrangian
parcels
• main loop, advance cycle
counter
• obtain winds, diffusivities,
and sources for this cycle
in Eulerian framework
• advance the problem time
• obtain diffusion contribution
of each specie in Eulerian
framework
Figure 2(a). Flow logic of NEXUS/L main program.
45
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SSS-R-74-1756
B
/Begin loop A
\pver parcels/
Call
VOLFAC(NP)
CP(N,NP)=CP(N,NP)
+ DUM(N)*DT
Call CHEM
Call
ADVECT
30
End loop
wer parcels
~N
s/
1
Call CONCEN
Call PRTTST
i
• obtain fractional volumes of this
parcel with respect to the
Eulerian framework
• use fractional volumes to develop
the parcel source term for each
specie as a function of the
Eulerian sources
• the concentration of each specie
is adjusted to reflect the dif-
fusion and new source emissions
contributions
• the effects of photochemical
reactions are incorporated
• the parcel is advected by the
winds to a new coordinate position
relate concentrations in the
Lagrangian parcels to the Eulerian
grid framework
determine if this cycle's results
are to be printed, plotted, or
saved on a dump file
Figure 2(b). Flow logic of NEXUS/L main program.
46
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SSS-R-74-1756
Call
EDIT
Printer\Ye
output?
Save
this cycle
on dump
file?
Perform final
output
• write output on printer
• write contour plots
on printer
• save this cycle's data
on dump file for
restarting
• write ground level con-
centration of all species
on a dump file for hour
averaging
Figure 2(c). Flow logic of NEXUS/L main program.
47
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SSS-R-74-1756
2.4
Quantity
DX
DY
DZ
NX
NY
NZ
NPM
NSP
ICYCL
TIME
DT
U(I,J,K)
V(I,J,K)
W(I,J,K)
EX(I,J,K)
EZ (I,J,K)
S(NSP,K,J,I)
C(NSP,K,J,I)
X(NP)
Y(NP)
Z(NP)
CP (NSP,NP)
GLOSSARY OF KEY QUANTITIES
Description
x-direction cell width
y-direction cell width
z-direction cell width
number of cells in x-direction
number of cells in y-direction
number of cells in z-direction
number of Lagrangian particles
number of pollutant species
current problem cycle number
current problem time
current cycle time step
x-direction velocity at center
of cell i , j ,k
y-direction velocity at center
of cell i/j ,k
z-direction velocity at center
of cell i,j,k
eddy diffusivity for x- and
y-direction at center of
cell i,j ,k
eddy diffusivity for z-direction
at center of cell i,j,k
specie source rate at center of
cell i,j ,k
specie concentration in Eulerian
cell i,j ,k
x-coordinate of particle NP in
cell space
y-coordinate of particle NP in
cell space
z-coordinate of particle NP in
cell space
specie concentration in particle
NP
Units
m
m
m
sec
sec
m/sec
m/sec
m/sec
m2/sec
mz/sec
PPM/sec
PPM
PPM
48
-------
SSS-R-74-1756
2.5
HOW PROBLEMS ARE GENERATED
Subroutine INPUT directs the initialization of calcu-
lation. A flow chart of this subroutine appears in Figure 3.
Code variables designated "not currently used" exist to per-
mit easy implementation of new code options without major
changes to BLANK COMMON and/or subroutine INPUT.
2.5.1 Namelist "START"
"START" is used to provide an overview of the problem
to be computed.
RESTRT; If zero, the problem is to be gen-
erated new;
If > 0, the problem is to be re-
started and continued.
ISTART; Defines the cycle number at which
the problem is to be restarted.
TMAX; A time (in seconds) which, if ex-
ceeded in the calculational time,
the calculation is to stop.
CYCMAX; A cycle number, which, if exceeded
in the calculational process, the
calculation is to stop.
CHANGE: If zero, has no effect;
If > 0, and the problem is a re-
start, requests the variables in
namelist "SPECS" to be redefined
(see 2.5.2 below).
2.5.2 Namelist "SPECS"
"SPECS" is used to define output control parameters,
printer edits, printer contour plots, and dumps on permanent
files.
49
-------
SSS-R-74-1756
CALL RTAPE
100
READ "SPECS"
READ "GEN"
( RETURN J
read data in namelist
"START"
• space through restart
data file and read data
for appropriate start
cycle
• read data in namelist
"SPECS"
• read data in namelist
"GEN"
Figure 3. Flow Logic of subroutine INPUT.
50
-------
SSS-R-74-1756
IPLOT:
TPLOT;
LEVELS;
11,12,13,14,15;
NXY;
NXZ:
NYZ;
XYP(3):
XZP(3):
YZP(3) :
IDUMP; Controls dumps of blank common.
If non-zero, dumps will be performed
whenever MOD(ICYCL,IDUMP) is zero.
TDUMP: Permits control of dumps on problem
calculational time instead of cycle
number.
If non-zero, dumps will be performed
each time k*DUMP exceeds TIME.
Note; after each such dump, the inte-
ger k is incremented by 1.
IPRINT; Controls printer edits. Works like
IDUMP.
TPRINT; Works like TDUMP for printer edits.
Works
Controls printer contour plots.
like IDUMP.
Controls printer contour plots.
like TDUMP.
Works
Used to shorten printer edits, if de-
sired. The z-levels edited are
1-LEVELS rather than 1-NZ.
Not currently used.
Number of x-y plane contour plots de-
sired (maximum of 3).
Number of x-z plane contour plots de-
sired (maximum of 3).
Number of y-z plane contour plots desired.
Used to specify the z-cross sections
desired for the (NXY) x-y plane contour plots
Used to specify the y-cross sections
desired for the (NXZ) x-z plane contour
plots.
Used to specify the x-cross sections
desired for the (NYZ) y-z plane contour
plots.
51
-------
SSS-R-74-1756
ISP(5): Used to choose which species are to be
contour plotted.
If ISP(K) = 0, specie k is not plotted.
If ISP(K) > 0, specie k is available
for plotting.
2.5.3 Namelist "GEN"
"GEN" is used to define the grid characteristics,
and in the case of certain test problems, "GEN" can be used
to define the winds and diffusivities.
NX;
NY;
NZ;
NSP;
DX:
DY:
D£:
NPC:
NS;
TIME;
DT:
FLAG1,
FLAG2,
IFLAG1,
IFLAG2;
CONST:
Number of x-direction cells.
Number of y-direction cells.
Number of z-direction cells.
Number of pollutant species.
Width of a cell in x-direction.
Width of a cell in y-direction.
Width of a cell in z-direction.
Number of Lagrangian parcels to be
created for each Eulerian grid cell.
Not currently used.
Calculation time (sec) at which the
problem is to be initialized.
Calculational time step to be used.
Not currently used.
(Logical Variable) Used to quickly set
up test problems.
If input as .TRUE., then winds and dif-
fusivities will be constant throughout
the calculation:
52
-------
SSS-R-74-1756
The following are input if CONST = .TRUE.
UFIX: u-velocity in each cell
VFIX: v-velocity in each cell
WFIX; w-velocity in each cell
EXFIX: x,y diffusivities in each cell
EZFIX; z diffusivity in each cell
GROUND; (Logical Variable) Set to .TRUE, if it
is desired to dump ground level con-
centrations on a permanent file each
cycle.
53
-------
SSS-R-74-1756
3, CODE LISTING
The NEXUS/L code, as used to run the Los Angeles
photochemical simulation, is documented below. The code ele-
ments are in the following order:
procedure
subroutine
subroutine
subroutine
subroutine
subroutine
subroutine
subroutine
subroutine
subroutine
program
subroutine
subroutine
subroutine
subroutine
subroutine
subroutine
subroutine
BLANK
ADVECT
CHEM
CONCEN
CONTUR
DATA
DEFINE
DIFFUS
EDIT
INPUT
MAIN
OUTPUT
PL
PRTTST
RTAPE
SETUP
VOLFAC
WTAPE
54
-------
BLANK COMMON
U1
in
2
3
S
A
7
ft
9
10
II
12
13
M
IS
16
17
IB
19
20
-21
72
23
71
75
.BLANK
BLANK PPOC
c
C*****««*»PAR*MEUR STATEMENTS
c
PAPATTLR nXl«22,ilYl.Zl ,NZ |.l .NSPI •S,H»»-2772
PAPAHCU* Nyn.nsP|«NX|.MY|.NZi .LUM>HXI«N» I «wzi
c
C BLANK COMMON
COMMON l,UM( 1Q) , lOUIHlO) .NX.NY.NZ.IISP.NPC.NP.NS.NPM.NCOMM.
BLANKOOI
BLAMKOC2
BLANKOQ3
BLANlCQOH
BLAHKOCS
BLANKOOA
• BLANn.007
BLANKQ08
BLANKOIO
BLANUCII
BLAIUCI 2
BLANKCI3
OLANKQIH <
END
BLAI110I6
BLANKOI7
BL.ANKOI8
BLANKCIf
BLANKG20
BLANKQ2I
BLANK022
BLANK023
BLANK02S
BLANK02&
en
en
i
»
>j
*.
i
Ul
cr>
-------
ADVECT
in
o\
2
3
1
S
6
7
8
9
10
II
12
13
11
15
16
17
IK
19
20
•21
22
23
7S
25
26
27
28
29
39
31
32
33
31
35
36
37
38
39
10
11
12
13
11
IS
16
17
18
19
SO
SI
52
S3
C
C
C
c«
C
C
C
C
C
C
C
C
C
C
.ADVECT
SUBROUTINE ADVECT
INCLUOr BLANK
COHHON /PAKCEL/ I I,JJ.KK,F|,F2,F3,F1,FS,F6,F7,F8,1,J.K
VI- U< I, J,KI»FI»U< I I ,J,K>«F2»UI I I , JJ,K>«F3«U< I.JJ.M.FH »
I U{|IJ,M(|*FS»UI|IIJIKK|*F6*U(|IIJJIKKI>F7.UI||JJ,KKI*F8
V2» VI | ,J,KI«FI*V( l| |J|K»F2*V(I I•JJ|KI*F3*VI|,JJ,KI*F1 •
2 V(|lJ,KKl*FS«VI|l ,J,Mf>«F6*V(|I,JJ,KK)»F7«V<|,JJ,KKI«FB
C*****«»»SPECIAL DEAL FOR THE BOTTOM LEVEL
IF "I I,JiK)»FI»*lI I•JiK)«F2«»tI I,JJ.K).F3»B(|,JJ,KI«F1 »
3 »< |,J|KM'FS*W( |IIJIKK|«F6»W(II|JJ,KKI*F7«»(I|JJ,KKI*F8
CO TO 8
V3-(Z*0.5>(lFI«FS>*«(ltJ,2)«(F2»F6l*W(||,JJ,2l
| «*(F1«F8l*ftlI,JJ,2)I
XCNPI"
Y(NP)i
ZtNPI-
YINPi +
i(NP| *
VI
V2
V3
DTOX
DTDY
OTDZ
ZCRO'OtU
IF 11 IMP I > NX*0>S
XIMPI-XINPI-NX
ZERO* I.V)
20 IFITINP) .CiL. 0.51 GO TO 30
• •V < 0.!>
Y|NP|«T(HPI«NT
ZEUO'I.O
30 IFITKIPl -LI. NT*OiS> GO TO SO
«•» > MY+O'S
Y|NP|BY(NP).NY
ZERA'I.J
10 IF.IZIIiPI .Ot. O.Sl GO TO SO
•*Z < 0.5
Z(»PI>.SO I
SO IFIZINP) .LT. NZ*0«SI GO TO 100
ZO.U
ISO CONTINUE
200 RETURN
TEMPORARY B.C.
AOVECTGI
ADVECT02
ADVECTOJ
ADVECICH
ADVECTOS
AOVECT06
AOVECT07
AOVEcroa
AOVECTCf
ADVECIIO
ADVECTI I
AOVECTI2
AOVECTI3
ADVECTIH
ADVECTIS
AUVECTI6
ADVECII7
AO.VECTIB
ADVECTIV
AUVECTZO
AOVECT2I
AUVLCT22
AUVECT23
AOVECT2H
ADVECT2S
AUVECT26
ADVECT27
ADVECT28
ADVECT29
AOVECT30
ADVECT3I
ADVECT32
AUVECT33
AOVCCTJ1
AUVECT3S
AOVECTii
ADVECT37
AOVECT18
AOVECT39
ADVECTSO
AOVECT1I
ADVECT42
ADVECT13
ADVECTH1
AOVECT1S
ADVECT16
ADVECTH7
AOVECTHB
AOVECT19
ADVECTSO
ADVtCTSI
AOVECTS2
ADVECTS3
cn
CO
CO
Oi
en
-------
AOVCCT
55
END
U1
-J
ADVECTS1
ADVECTSS
C/l
cn
en
I
7
^i
its.
I
H
•vl
Ul
-------
ANSCHK
.ANSCHK
SUBROUTINE ANSCHK(XXiXY)
LOGICAL XY
XY«.FALSE.
.CO. iYES •) GO TO SO
.CO. • YES •) GO TO SO
.tO. • YES •) GO TO SO
,ta.
19
II
12
I)
IFIXX
IFIXK
IFIXX
GO TO 100
SO XY'iYRULi
100 RETURN
END
YES*I GO TO 50
U1
00
cn
en
en
-O
U1
-------
CHEM
in
vo
1
2
3
1
S
6
7
B
9
10
1 1
12
13
|i
IS
Ik
17
IB
19
20
21
72
23
21
75
26
27
2fl
29
30
31
32
33
31
35
36
37
3D
39
•-0
"1
••2
13
MM
MS
C
C
C
C
C
C
iOUH 3 ,UUMH ,DUMb ,
17
19
50
SI
52
S3
.CMEM
SUBROUTINE cHEM(ONO,ON02i003iOHN02iOHC,DUMl
I OELTAT.TIM)
THIS RouTiKt SOLVES THE CHEMICAL RATE CHANGE EQUATIONS AND KCTUR
THE FRACTIONAL CHANGE IN CONCENTRATION OF EACH SPECIE.
DATA CPnE, CIA, C2i C3. C". CS, C6. C7, CB, C9, CTEN, Cll. CU.
I Cll. Cll, CIS / .267, 2.6HE6, 24.7, 2.BIE-S, I.&E4, .001,
2 I.ES, 2Cf.. IbQG.i 3rCO«i tOOli .OOii iQSi 1500. i 1 1 . i 6Q.S /
DATA R|, R2, BJ. »i ' 2>10.i 2».l/
DEAL ''0, NO! , 1,03, N2os
DIHEMS1UII tllCI. TS(IO>> AISI, BISI, RISli EIDi LF tj|
DATA FR / .(,25 /
IOUIVALENCL (Tll).NOl, IYl2l,N02), lvm,03), (V(1I,HN02>.
I (YlSl.riCI, (Tlfcl.OI. (rl7).OH), (Y(8I,R02), (Y(9|,hO]|,
2 I Y I 1C) ,N2Ubl
NA^ELISI "our' / c i * .cz.cJ.ci ,ci,c6 ,c? ,cs,c9 .CTEN.C 1 1 ,c 12 .ci 3 .
I C|1,C|5,L I .b2,H3,PM,FR
CI3»NU3
t I > C6»NO « C7«N02
DEFINE F2 • C6«Pi»'-0
DEFINE (3 • Cl1* * CIS
DEFINE F1 • CI'MC • C8»MO » C9«N02
OCFI"F fS * C6«ni«R07«N(> » CIO«HN07
DEF^F FI.O . Cl«N02 • CIO*HN02
DEFp-F Fc'.'O •. C2«03 « C6»R02 • C8>OH • CII»NQ2
DEFINE »N02 * U2«03 » C6*R02I*NO • CM'NZOS
OEF^F RN02 .1.1. C'«R02 • C?*OM « C i I »NO * Cl2»03
UFF|>'F f03 . CIA03 • C^»SO « CS«HC • CI2»N02
OFFIKE fHNb* • CB>OH>K>0 « 2,«CII«NO»N02
DEFIKF kHNQ, « CIO
hHC • C3«0 « Ci«OH • CS«03
EO ' CI>I>02/(C|A • C3*HC)
DEFINE LOH « IF^«C3*B1*0*HC * F2tcS>B3<03*HC • FI«cI0«MN02I/
DEFINE CRC2 . HC*IC3*Bl*0 • C1*B2»OH « cS*B3*03)/F|
OF.FPE LN03 • CI2*03*F3/ICI3*CI5I
DEFINE EN20b • CI3«N02«N03/F3
DEFINE KATLH) . (All) - B I I I • Y I I I I • T T
3 ITEST.C
CHEHOOOI
CHEhOCOZ
SCHEHQOQ3
CHEnOOCM
CHEM300S
CHEMOC04
CMEM0007
CHEfOOCB
CHEHQ009
CnEnOOIQ
CHEMOOI I
CHEM30I2
CHLMOOI]
CnEMOOl «
CHEM03IS
CHC.HOOI6
CHLMCOI7
CHEMOOI8
CHEMOOI9
PHOrG(r
-------
CHEN
cn
o
51
55
56
57
SB
59
60
61
62
63
61
6S
66
67
68
69
70
7|
72
73
71
75
76
77
76
79
CO
fll
02
83
OS
05
86
07
P8
A9
90
91
92
93
9i|
95
96
•7
98
«9
ICO
ICI
102
103
ICM
ICS
106
107
IFISINC .LT. O'CI S|Nc«0«0 CHEKOOSH
Cl • CO»C*S|NC CHEH0055
Cio • crCN*51NC CMt«OOS6
|2 0 • EO CMEH0057
OH • EOH CHEMCObB
R02 • Eh02 CMEH0059
N03 • EII03 CMEHG060
N20S • tN2ub CMEM006I
c ««AOD SOURCE RATES TO FORMATION'RATES c»«FHII02*(,UH1 CHEH0066
AI5I-PUM5 CHEH0067
Bill hNO CMEMG06B
0(2) HN02 CHEH0069
6(31 h03 CHENOC70
Bill KKNO^ CHEH007I
BIS) hHC CMEMOC72
IF IHT ,CQ. 21 GO TO 38 CHEMC073
NT • 2 CHEM007M
c TEST TO SEL IF SIGNIFICANT PHOTOCHEMICAL REACTION *UL OCCUH TMI cnEHOo/b
C TIKE STEP, AND. IF NOT, USE SIMPLE RATE EQUATION AND RETUHN CHEH0076
IF (ITE5T .liEi 01 GO TO 19 CMEKGG77
ITEST . I CMEH0078
DO 15 l.l.b CMEM0079
NIII'PATEMl CHEH0080
IS CONTINUE CMEMCOBI
XTEST . «BSI(Y(I) • RID I/IYI2) * RI2I |l / ABS I Y 11 I/f I 2 I I CHEMOOB2
IFIABSUI III .LT. I.CE-IO .AND. ABSIRI2II .LT. I.GE-IOI XUiT. .CHEH0083
IF uesiumi >bT. .01 .OR. XTEST .GT. 1.1 .OP. ITEST .LT. .91 CHEMOOSM
I GO TO |9 CMEHOC85
00 16 I • I, 3 CNEH0086
LFIII - 0 CMEMOOB7
till • A(1)/B(II CHEMOOBS
IF IYIM .LI. Lllll LFIII • I CMEM0089
16 CONTINUL CHEH0090
DO 17 l.l.b CMEH009I
QI«E>P|-BIII*OTI CHEMCC92
QTEST'll.O-blI*AI|I/BIl)*gi«Y(ll C«EnCC»J
T1I|.H»XIO.L,OT£ST) CMEH009S
17 CONTIMUL CHEM0095
EI3I • F03/R03 CHEM0096
DO l« I • I, 3 CHCN0097
IF mil .LI. LID .AND. LFIII .eo. o .OR. vip .GT. EIII .AIID. CMEMOOVB
I LFIII .EO. || Till • CID CMEMOC99
18 CONTINUE CMEMOIOO
XTEST • IYIH/YI2II/CONO/ON02I CHEHOIOI
IFIXTEST.GT.O.V.AND.XTEST.LT.I.II GO TO 900 CHENOI02
GO TO 5 CMEHOI03
19 CONTPlUt CMEHOIOH
00 30 I - I. 5 CHEH0105
YSIM • Till CHEHOI06
IF IB(ll»OT .GT. I.C-TI GO TO ZO CNEBOI07
cn
CO
cn
i
U1
CM
-------
CMEM
- Alll/BIIIMFXPI-BIII'DTI • TlllK.S
10 CONTINUE
GO TO 12
3fl 00 50 I • I i 5
IF
DT • H||J|CH/c*bTi TT - TIME)
GO TO 10
• •IIPfttTE CP(*I AR»AY AND1 RETURN TO MAIM PROGRAM
900 ONQ.NO
OHC-HC
OOliOl
OMN02«HN02
RETURN
END
CHEMDU5
CHCH3I26
CHCHOI27
CnEHOlZB
CHEHOllO
CnEnOlll
CHEHOlJj
CnEHOIl]
CMCMOl JH
CNEHOI15
CHEHOI16
CHEHOI17
V)
en
en
i
I
M
-J
tn
-------
CONCEN
N>
n
9
10
1 1
12
I)
II
IS
16
17
IB
19
20
71
72
21
20
25
26
27
?l
29
30
II
32
33
30
35
36
37
in
39
12
43
«m
IS
.CONfEN
SUBROUTINE CONUN
INCLUDF BLAIIK
COMMON /PARCEL/ 11,JJ,KK,FI,F2,FJ,FM,FS,FA,F7,FB,I,J,K
C
C XZERO OUT C.S ARRAYS
C
CALL S3ZEROIC,"UHI
CALL S3ZERUIS.NUH)
C
00 100 IJP-I.NPH
c
CALL VOLFACINPI
DO SO M»l ,NSP
CtN.K.J.ll
StN.K.J.II
CIN.K.J.II
SIN.K.J.II
CIN.K.JJ,
SIN.K.JJ,
C|N,K,JJ,
SI»,K,JJ,
CIN,Kr,J,
CIM.KK.J,
SIN.KK.J,
CIN.KK.jJ,
S|N,KK,JJ,I1|
C|N,Kr,jJ,|)
SCN.Kr.JJ.I)
SO CONTINUE
100 CONTINUE
On 2CO !•!.NX
00 200 J>l>NY
00 200 K'l>N{
00 700 N'lilkSP
C^,K,J,I)«C(
200 CONTINUE
RETURN
END
• CUl.K.J.t) * F|*CPIN,NP|
• SIM,K,J,|I * Ft
• CtH.K.J.II)» F2«CPIN,NP)
• Siri.k.J.III* F2
I.CIN.K.JJ.III»FI>CPIN,NPI
I>SIN.K,JJ,I|I*F3
.CIU.K.JJ.II* FH*CPIN,NP)
• SIN.K.JJ.D* FH
CIH.KK.J.II « F5*CPIN,NP|
SIN.KK.J.lI « FS
Clh.KK.J.III* F6*CPIN,NP|
SIN.KK.J.III* FA
Clfl.KK.JJ.il I»F7*CPIN,NP|
SIN.KIC.JJ.I I )»F7
CCN.KK.JJ.I)* FO»CP(N,NP)
SIN.KK.JJ.II* FB
CONCENOI
CUNCCN02
CONCEN03
CONCLNQH
CONCENOS
CONCLN06
CONCESC7
CONCENOB
CONCEN09
CONCtlilO
CONClNll
CONCLM2
CONCLNIJ
CUNClNIH
CONCEMS
CONCENI6
CONCENI7
CONCLNIB
COSCENI9
CONCCN20
CONCEN2I
CONCLN22
COMCLN23
CONCEN2H
CUHCEN2S
CONCEi«26
CONCLN27
CONCEN2B
COKCLN29
CUNCLlilO
CONCCN3I
CONCEN32
COHCtNJ3
CONCEN31
COMCEN3S
CONCEN16
CONCEN37
CONCCM3B
CCNCEN39
CONCEN10
CONCEN-II
CONCEN12
CONCENS3
CONCEN11
CONCENSS
cn
in
CO
to
•vj
4^
I
Ul
cn
-------
CONTUR
2
3
1
5
t
J
o
9
1C
ii
i?
13
11
IS
16
17
IB
19
.CQNfUR
COFHCK /TF|A/|CVCLiTlME
Dlr>Fp>SluN T *8 | i 1 t X < 1 * K A X i I Y \
DATA nc •C'MN.CMAH .toGFl / IO,0.iOt
C *>Anjl'ST PRIME" SPACING
CALL PRTCNI iH,66,o!•! >Z) tlCYCL
CILL PL(NC,*,I*il'',|»M»X,CMIN,CW»X
c ••PFSr.T I
I
»
Ul
-------
DATA
.DAT*
01
1
2
3
it
5
6
7
8
9
10
II
12
13
1 H
IS
1 A
IB
19
70
SUBROUTINE
bAlA
INCIUDF BLANK
DIMENSION
EQIMVUtNC
1 UKI ,11
DIMFHSION
COUIVALINC
Ul(NX|,MY|) ,U2,IVl,NY),|B|,NII
72
73
7«
75
76
77
7S
29
30
31
32
33
is
35.
36
37
38
39
10
II
12
US
It
1*
IB
19
SC
SI
52
S3
IFIQT .LT. U.OI STOP NEC OT
ROT»I.O/OT
00 20 !•!,N»
00 20 j»l,NT
Ull,J.2)«U(I,J.I I
UlI.J,3)»-UII.J.I)
U(I,J.«)'UII,J,3I
Vl!,J,2l>Vl|,J,ll
VI I.J.JI'-VII,J,I)
VI I.J,M)»V(I,J,3I
Wl I ,Jil )«0.(,
HI I ,J,3l**lI.JiZI
DO 19 r-l,NI
EXI,J,KI*LXII,J,KI*ROT
Ezii,J.Ki>tz(i,J,KI*ROT
19 CONTINl L
20 CONTINUE
••MOVE SS ARHAY TO S ARRAY AND CONVERT KG TO PpM
CO 50 ?«!ihZ
00 SO J.I,NY
DO SO l«l.NX
S(S,K,J.I>.iS(3.K,J,ll
SI3,K,J,ll-t.O
A|R DENSITY 1,23 K6/H**3I HOLE "tIGIIT 2B.1
DO IS L»l (NbP
IF(FACToRIL) .LT. I.CE-81 GO TO IS
SIL>KiJ,l>BSIL,K,J,|)*28«M*liOE6*ROT/IF«CTORlLl*l»23*VOLUNCI
IS CONTINUL
SO CONTI"Uf
OATAOOOI
DAIA0002
0*TA0033
0*T*0001
DATAOOOS
DATA0006
DATA0007
DATAOOOB
DATA0009
DATAOOIO
DATAOOI I
DATAOOI2
DATAOOI3
DAT*COI1
UATAOOIS
DATA0016
DATAOOI7
OATkCOIB
0*T«OC|9
DATA0020
DATA002I
DATA0042
OATA0023
DATAOC21
DATA002S
DATA0026
DATA0027
DATA0028
DATA0029
OATA0030
OATA003I
DATA0032
DATAOOJ
DATA003S
OATA003&
OATA0036
OATA0037
DATA003B
OATA0039
DATACOHO
DATkOCHI
DATA0012
OATAOQ1M
UATAOOIS
DATAOOH6
DATAOOM7
OATA001B
DATA0019
DATAOO&O
OATA005I
DATAOO&2
D*T*00&3
cn
C/)
CO
I
in
o\
-------
DATA
SS
S5
S6
*7
SB
S9
AC
Al
1-3
46
A7
AP
A9
7C
71
77
7J
7-4
7*
76
77
IFiri«Gl iLTi I.Or-6) GO TO 200
C ••OPTICri TO TURN OFF DIFFUSION
CALL ?H£ROIE»iLOM)
CALL S3..ERGIEZ iLUMl
GO TO 2UO
C
C*"*«*«*DA'A SPtClFICD BY INPUT
C
100 00 I'.P !•! itix
00 ISO J-l ,I,Y
On l^r i.«| ,1.2
EXf I i J,K)-L»FI»
CZ( I i J,KI«L(F|X
Ul I , J,CI«UFIX
VI I ,J,r I-VF |X
«ll I i JiCIXFIX
ISO CONTINUL
C
ZOO DTOX>DT>RD(
DTOZ.IM.RDi
RFTURH
END
en
ui
DATAOObS
0«T»OObS
DATAOC&6
DATAOOb7
DATAOO&B
DATAOO&V
DATA0060
DATA006I
OATA0062
OATA0063
UATAOQ6H
DATA0066
OATA0067
0*1*0068
OATAOC69
OATA0070
DATACQ7I
OAT»0072
OATA007]
DATA007H
OATA007S
OATA0076
OATA0077
cn
CO
cn
Ln
cn
-------
DEFINE
10
II
12
13
M
IS
l&
17
IB
i«
20
.DE.FIKE
SUBROUTINE DEFINE
INCLUPC BlAIlK
OAT* nuiinr/b/
NXPI«NX«I
NYPI«HT»I
NZP|>'IZ*I
NXMI-UX-I
NYHI.NY-I
HQKI.O/DX
hor.i.c/OT
HOZ-I.C/07
RD»?""OX«RDX
N[
-------
DIFFUS
.OIFFUS
SURROUTINF DlFFUSIN)
UlFFU&OI
a\
2
3
M
s
6
7
R
9
10
1 1
17
13
It
IS
14
17
IP
19
20
71
22
23
21
2S
76
27
7P
29
30
31
32
33
31
^£
34
37
>B
19
HI
12
13
11
IS
H6
C
C
c
c
c
c
c
c
c
c
c
c
c
100
c
c
c
c
INCLUPE BLAhK
DO IDO I'l.iiX
DO IGO J«l if. Y
DO ICO K*l iNZ
CALL IHUE* ( i , J.K i
..... r.f DIFFUSION
T£tiM] • F X 1 1 • J » K Ml 1 1 C I M • K i J I |P| )"2.0*C(NIK.J, I |*C
| *J,l)-2,0«C(H|IClJill»Cl
• •••• iriCMEHLllT SOURCE A'RAY
S(N,"t,J,ll"b(N,K,J,ll»TERMl.TEl'M2
CONTIMUL
HETURI'
SUBROUTINE INDEXII.J.K)
TEMP B.C.
IPI-1*
IM I « | -
JPI- !•
JMI-J-
KPI IK*
KM 1 • K •
IFII.FQ.I) |»|-N»
IFIJ.FC.I) J'I|«NY
IFIIC .EU. 1) KH|«|
irii.rq.Nii |P»- 1
IFIJ.FQ.NTI JPI* 1
IFIK .re. mt KPI»"Z
RETURN
END
DIFf OiC2
OIFFUS03
OlFFUSCt
OIFf USDS
OIFFUSCA
OlFFUbC?
01FFUS04
OIFFUS09
DlFFUSIO
01FFUS1 1
DIFFUSI2
OIFFUSI J
IN.K.J, IH| | I.KljI 10IFFUS11
urzi OIFFOSIS
D|FFU^I6
DIFFUSI7
OIFFUSI8
N.KMl , J, | ) I»«UZZ OIFFUSI9
OIFFUS20
DIFFUS2I
DIFFUS22
UIFFUS23
DIFFUS21
DIFFUS2&
OIFFUS27
OIFFU&28
OIFFUS29
OIFFUS10
DIFFUS11
OIFFUS32
OIFFUS13
DIFFUSJH
DIFFUSJb
DIFFUS16
OIFf USJ7
OIFFUS38
OIFFUS39
UIFFUSSO
BIFFUStl
D 1 FFUSH2
OIFFUS13
DIFFUStl
DlFFUSt6
CO
CO
CO
-------
EDIT
CO
.EDIT
1
2
1
1
S
6
7
8
9
1C
1 1
12
1 1
11
IS
16
17
18
l»
20
21
22
23
2t
25
26
77
2fl
29
13
31
32
3}
31
3S
36
SUBROUTINE tOlT
INCLUDE 8LAHK
DIMENSION CUNIHXII
DIMENSION FACTIS)
DATA FACT /M'loo-o, i -n/
c
c
C '"ISP SELECTi *MICH SPECIES »R£ EDITED
C
SS 00 ICQ .1-1 iNSP
IFI ISPliil -k.1. 0) CO TO 1 00
SH-TITLLS(N)
C
SIJM.Q.O
00 60 ro| .LLVCL5
lr(MOn«»l,^l .CO. 0> PRINT AOOS
4005 FORMAT i i H i i
T I"EXoT (KC/jAOU.
PRINT (.JIO.SP.K.TIME", ICTCL
6019 FO^i'»T( lx,itOIJCLNTRAT|OHS OF '.Ab,' IN X-Y SPACE FOR LEVEL
1 /iSr.'TIME ° ' ,Ffl.2ilX ,'CTCI E • 'iI5i/l
00 SO j • NT . i . -1
00 •*' !»l (NA
CLlNIM'FACrlNI'CIN.K.J,!)
SUH.SIJHtCLlNI 1 1
M* CONTIHUET
SO PRINT 6T50, (CLINI 1 1 i 1-1 iNXMI )
6050 FOPHATI2* .21F6.2)
60 CONTINUE
*R|TEIA,IOO(il SUM
looo FORH»T (//. u ,«SUM or ALL CONCENTRATIONS • '.F|2.J>
100 CONTINIIL
c
sooo RITURM
END
EDIT003I
EOU0002
EOIT0003
LDITOOOS
EOlTOOuS
EOIT0006
EOU300B
tUIT0039
EOIIOOIO
EDIT001 1
IOIT03I2
EOI TCOI3
EOITOOM
EOI IOOIS
EDITOOI6
EDITOOI7
EDI TOOI8
EOITCOI9
EUIT0020
1,12 EOM002I
EOIT0022
EOIT0023
EOIT002H
IDITOO^S
EOIT0026
EOIT0027
EUIT0028
EOIT0029
EDITOQJO
EOIT30JI
EOITOOJ2
EOIT0033
EOITOOJS
EOIT003S
EOII0036
UJ
en
i
I
M
•>J
Ln
-------
INPUT
vo
.INPUT
SUBROUTINE INPUT
INCLUDE BLANK
NAMELIST /START/RESTRT,iSTART,TMAX,CTCMAX,CHANGE
s
A
7
8
9
10
1 1
1 Z
13
11
11
1 »
IT
18
19
2T
Zl
22
23
2"
75
26
2»
29
29
30
11
12
C
C
C
C
c
c
c
c
, 10. ( 10. . 10. . .THUL.
I»MHC
DATA MI . NY )NZ.NSP,D» .DY.OZ .CONST / i ,1 , i
DATA NHC.OT.TIHE / i ,600. ,zi6co. /
DATA TITLES /6«r.o .AHNOZ ,*H03 ,6HHiioz
DATA is? /&•) /
NA«ELIST /SPEC*/ IOUHP.TOUMP, IPRINT.TPRINT, IPI.OT ,TPLOT.
I LEVELS! I I ,|2, 13, |M.|5,NX¥,N«ZiNYZ.KYP,XZP,rZP,ISP
NAHELlsr /GCN/ HX .IJY ,HZ ,M5P,OX .OY.nZ iNPC,NS,T| ME iOT,FLAtl,FLAl.J.
i iFL«ui , irtAGZ.couST .uFix.vrix.wrix.EXf ix ,Ezri*,(,KOuNo
REAOIS, jTART)
IFIRESTNTiLTil >C-6) GO TO 100
TAPE RESTART
CALL RTAPE
lriCHANGC.LI.IiC-6) GO TO ZOO
100 CONTINUE
REAOII.SPECi)
IF IRESTKT.&I . I .t-6) GO TO 200
200 CONTIMUt
INPUTOOI
INPUTQ02
INPUTQC]
INPUTOOH
INPUTQQ&
INPUIOC6
INPUTOO'
INPUTOC8
INPUTQC9
INPUTOIO
INPUTOI i
INPUTOIZ
INPUTOI3
ISPUIOIH
INPUTOIS
INPUTOIA
INPUTOI7
INPUTOIS
|NPUTOI«
INPUTU20
IUPUTQ2I
INPUT022
INPUTQ2M
(NPUT02&
RFTURn
END
INPUTQ27
INPUT028
INPUT029
INPUTOIO
INPUTQ3I
INPUTOJ2
CO
CO
en
•«j
£>
i
M
>J
Ln
-------
.HAlN
-J
O
1
2
3
F7 , FB , 1 . J .1
CALL INPUT
IFIRESTMT.6I.O.QI GO TO 10
CALL DEFINE
••IMITIALIZL ICfCL.SAVE
IfVCL-O
SAVE'.F.LSE.
IFITOdHP • Sln.K.J,I)»n»SIN,K,J,ll)»F2»S(N.»C, Jj,l l)»Fl
| SlN.KiJJill*F1*S(N,KKiJi|l>F&*SIN|KK,JiI||*F
2 S(N,KKiJJ,| |l*F7«S(NlrK,JJ,|l»Fa
S COHTIMUE
MAlNOOOl
C HAIN0002
NAIN0003
MAINOOOt
MAlNOOOb
MAINOOO*
HAIN0007
MAIN30C8
HAIN0009
HAIN0010
HAINOOI 1
HAINOOI2
HAINOOI3
NAIN0011
MAIN001S
HAINOOI6
HAlNOOl'
HAIMOOIB
HAINOOI9
HAINOC2Z
nA'IK0023
HAlNOOJI
NAIN002S
MAIN0026
HAINOG47
MAiNoo^a
*1AIN0029
HAIN0030
HAIN003I
HAINOQ32
HAIN0033
HAINC03H
MAIN001&
HAIr.003*
HAIN0037
HAIN003B
HAIN0039
HAIN0010
HAIUOOH2
HAIN0013
MAIN0014
rtAlnCOSb
MAINOOt6
HAIN0017
nAINOOia
* HAINOO>|9
6* HAINOO&O
HAINOOSI
hAINOObi
HAINOOS3
(A
CO
CO
I
-------
51
SS
56
57
58
59
AO
61
AJ
63
6H
65
A6
67
tB
69
70
71
72
73
7«
75
76
7 7
78
79
ec
PI
AZ
83
PI
PS
86
87
88
P9
90
«l
92
93
91
95
9*
97
98
99
100
1C1
102
IC3
101
IOS
106
107
CPSUC-0.0
00 8 N.| ,NSP
CPIN,NP|«CP(N,NP>tDlJM|li)>DT
IFICPIK.NPI iLT. 0>0> CP(N,NPI"0.0
CPSUM«crsun»cPiN,Npi
8 COMINl't
c
C ••PHOTOCHEMICAL CONTR | PllT | ONS
c
c AVOID CHEMISTRY IF SUM or CONCENTRATIONS is < o.oi PPM
IriCPSi'M .LI. 0.01 ) GO TO 25,
C PPfPAPL CP ARRAY FPR CHEMISTRY
DP 9 N.| , Nsp
CP(N.»P|»C»'IM,NPI-CliMtHI«OT
IF(Cpli,NF| ,LT. OiO> CF.F«LbE.
ouMp-.r /,LSt .
CALL PRTTS1
C «*SELECT OUTPUT ROUTINES
IFIPRIM XI C»LL EDIT
IFIPLOT) CALL OUTPUT
IF(t)UMp) CALL »TAI'E
IFI.NOT. CHOUNUI GO TO 100
C ••r.RITF UUT (.ROUND LEVFL CONCENTRATIONS
»R|TE I 1 1 1 IC*CL,T|Mf
DO 7S N=l iNiP
••RITE III) KC(N,l,J,l>iJ"l iNYI,l«l,NX|
75 CONTIMUL
PRINT 1250, 1C»CL
TX2«TICKERITV)
TELAPS.TH2-TXI
PRINT I200.T|ML,OT,TEL»PS
(200 FORMAT! 1». 'T1ML • • ,F |Q. 3 ,tX . • DT • • .F8 .3 , 1» , .ELAPSED • ',F9.5>
1250 roRMATtlX.'trci-E . • ,1M,5», ••••LEVEL 1 CONCENTRATIONS OUHPCO****
C
C >*IS THIS "UN COMPLETED*
MAlNOQbH
MA|NOOb5
NAIN3056
HA INOO'j7
MAINOC58
MAINOC59
MAIUOP4C
HA IN006I
MAIN3062
HAIN0061
MAIN006S
MAIN006S
MAIU0066
MAII.C067
MAINCC6B
nA|N006f
MAIN0070
MAIN007I
MAIN0072
HAIN0071
HAIN007S
MAINOQ75
MAIN0076
•MAINOC77
MAIN0078
MAIN0079
MAINOOBO
MAINOOB!
MAINOOB2
MAIN0063
MAlNCObt
MAlNOOBb
MAINOC86
MAINOCV7
MAINOOD8
MAINOCB9
MAlNOCfO
MAINOOf 1
MAIN0092
MAlNOOfl
MAlNOOft
MAIN009S
MAIN0096
HAIN0397
MAIN0096
HAIN0099
MAINOIOO
HAINOIOI
MAINOI02
MAINOIOJ
MAINOI01
HAINOIOS
HAINOI06
NAINOI07
cn
en
CO
i
»
-j
4^
I
M
^J
t/l
-------
100 C
109 100 IFCTIME .01. TMAX .AND. TMAX .GT. 0.01 GO TO 200 HAINOI09
|IO IFIICYCL «Cl. CTChAX .AND. CUMAX .GT. 0.01 GO TO 200 HAlNOllO
III c MAINOIII
ii7 c ••RETURN TO MAIN LOOP FOR ANOTHER CVCLF MAinoii2
| 1 3 C HA I NO 113
HI GO TO IJ HAINOIIH
lit C • ......••••••• •••• • ••••..••• .MAINOI 16
||7 C HAINOII7
lie c ••NORMAL EXIT HAiNoiia
ii9 200 iFiSAvr .*NL). I.NOT. DUMPII CALL HTAPF MAINOII?
120 IFI.NOT. PLUTI CALL OUTPUT HAINOI20
|2I IFI.NOT. PR|NTX) CALL FOU MAIN012I
122 STOP NOKHAL MAI no 122
|?1 C ••S3WAPN TERMINATION HAINCI23
|2« 300 CALL KTAPE MAIN012S
125 CALL FOIT HAINOI2S
|26 STOP S3UARN HAINOI26
127 C HAINOI27
I2B C HAINOI28
129 END HAIN01Z9
'-J
to
cn
CO
I
»
•vl
en
en
-------
OUTPUT
Ul
1C
11
12
13
IN
IS
It
17
IB
19
20
21
22
73
7H
25
27
79
30
31
32
33
3t
)5
37
3B
"0
"2
11
IS
ij
IB
H«
10
II
13
.OUTPUT
SUBROUTINE OUTPUT
ItiCLUPC BLANK
CnnnON /TFU/ 108,T0«
DIMENSION BIGPLTI70GI , XTPL (NX I tH1 \ I ,
DIMENSION T«BI2I
EOU[V«Lk."CL IMPLl I •! > .BIGPUTI I)J . (XZPL < I , I ) , B I (>PLT I I I I i
I fY7PL« |,|| .BI&PLTI I I I
TOC-Tiri
• •DETFP»H|»E CONTOUR PLOTS DESIRED
00 ICOO H«l.NSH
NQ.H
••ISP SELECTS WHICH SPECIES »RE PLOTTED
11
TAB i2i«6HPLUT
IFIISPllll •(.!!. 01 GO TO 1000
IFINIT .co. oi oo TO too
• ••••i-f COMOUR PLOTS
DO so L«I >mt
on 10 I-I.N*
oo 13 j»i,NY
*YPLII,j)«ClNUiLEVELiJill
10 COIMJNUL
CULL cnNTUffiNiihiz
c
on 110 l«l ,h>
PO I 10 H-I ,hi
LrVll-x:PlLI
(ZPLI I ,|. I'CINOiKiLEvELt I )
1 10 CONTIMIL
CALL CnilTllfUNHI iN»1Ml,»7PLiOiTiOiT»Btl )
ISO CONTINUL
200 IFINYZ .EQ. 0) CO TO 300
(•••••••••v-z CONIOUS PLOTS
DO 2SO k>I,H1l
c
00 210 J«l ,t,1
on 210 <*i,m
LEVEL-YIPIH
»2PLIJ.Kl'CINQifcfJ,LEVEL)
210 CONTINut
CALL COtlTUHlHYl ,NY ,nl, TIPL id T tOiTAB , I t
OUTPU10I
OUTPU1C2
OUTPUIOJ
OUTPUTC1
ourpuios
OUTPUTC6
OUTPUT07
OUTPUTOB
OUTPUI09
OUTPUTIO
OUTPUT!I
OUTPUT 12
OUTPUT I 1
OUTPUriH
OUTPUTli
OUTPUT16
OUTPUT 17
OUTPUTIB
OUTPUT If
OUT PUT 20
OUTPUT2I
OUTPUT22
OUTPUTJ3
OUTPUT2t
DUTPUT2S
OUTPUT^t
OUTPUT27
OUTPUT28
OUTPUT29
OUTPUT30
OUTPUTJl
OUTPUI32
OUTPUT3J
OUTPUI31
OUTPUT3S
OUTPOT36
OUTPUI37
OUTPUI3B
OUTPUT39
OUTPUTMO
OUTPUTHI
OUTPUTHZ
OUTPUHi
OUTPUFIM
OUTPUTtS
OUTPUTH6
OUTPUIH7
ouTpuria
OUTPOT1i9
ODTPUISO
OUTPUTS!
OUTPUIbl
OUTPUT&3
cn
en
en
i
(Jl
a\
-------
OUTPUT
56
57
SB
59
*0
61
250 CONTIIIUL
300 COMTIHUL
I 000 CONTINUC
HETURU
CND
OUTPUTbt
OUTPUT!, b
OUTPUTS*
OUTPUTb?
OUTPUTS8
OUTPUTbf
OUTPUT60
OUTPUTtl
OUTPUT62
-o
tn
tn
-------
.PL
-j
ui
a
9
10
12
13
II
IS
16
17
IB
19
29
21
22
2)
21
2S
26
27
2A
29
13
31
32
3)
31
3S
36
37
38
19
13
II
12
13
11
IS
16
IT
IB
19
50
51
S2
S3
SUBROUTINE PlM'IIC, Zi NX, NY, NXMX, AM|Ni AMAX, LOGFLI
DIMENSION LUC72), Lll3l)i ZINXMX.IIT)
DATA LQ / 'bfi ' '« 'I1. ' 'i *2'i • •, '3', • ', 'I1, • «, "b".
I • '. •«•'. • '. "71. • •, '8', • •, «9i, « tt .A', • t. •„., i t
2 !c!' ', ',' I0!1 ! ',' !E!' ! I1 !r!' ! I1 I6!1 ! !• IM>1 ' '• M'
1 10IY
IFIAnSl^HAA-ZMIN) .QT. I.OE-SI GO TO 20
ZMAX • ii I ,u
DO M i • i. NX
on 10 j • i . NT
ZH«X • IAXUMAX. Zllljl)
10 ZMIN a n|UUM|S, Zl I ijl)
irdnSiZHAX-ZMiNi .LT. i.oc-20) RETURN
70 IF ILOGI^L .tO. 01 GO TO 30
IF IZMM .61. U.I GO TO 2S
PRINT 6J20
6020 FORMATI ///// • •« ......... • ........ NON-P05|T|VF. VALUE IN AHTAT
i nr cni.rouRtn LOG*" i THMICALL». PL is RETURNING WITHOUT PLOTTING,
RETURN
H?MAX • ZMAX
25
{MAX • ALOblOIZIIAXI
ZMIN • ALObioiZMINI
33 Sc • IMC*?* - I.E-Sl/lZMAX -
OX • ANX/IMAX
DY • ANT/JMAK
Y • ANY « D»
On 80 J • JIIAXi I i -I
T • Y . DY
M . Y
IF IM ,LE. 01 " • I
IF IM ,GE. NY) M • NY - I
DM • Y - M
X • 0.
00 70 I • I,
X « X * OX
IF I|*J .EQ.
IF II .tO> I
IMAX
I
OR. I.J .EQ. |MAX»JMAXI GO TO 60
AND. J .EO. JMAX .OR. J .£«• I .ANL
I I .CO. I"AX) GO TO 60
N • X
IF IN .LE. o) f • i
IF IN .(,£* NXI N • NX - I
ON • x - N
PLOOOOOI
PL000002
PLOOOQ03
PLOOOOOI
PLOOGOOS
PL000006
PLOOOOC7
PLOOOOOB
PLOOOOC9
PLOOOOIO
PLC0001I
PLCOOOI2
PLOOOOI3
PLOOOOM
PLCOOCIS
PLCOOOI6
PLCOOOI7
PLOOOOI8
PLOOCOI9
PL000020
PL00002I
PL000022
PL000023
PL300021
PLC0002S
PLC00026
OPL000027
IPLC0002B
PL000029
PlOOOOJO
PLOOC03I
PLOOOOJ2
PL000033
PLOOOOJ1
PL00003&
PL000036
PL00003'
PLCOOOJ8
PL00003V
PLOOOOIO
PLOOOOHI
PL000012
PLOOl/OHi
PLOOC01H
PL00001&
PL000016
PL000017
PLOOOOH8
PLOOOOIf
PL000050
PLOOOO&I
PLOOOOS.2
PLOOOOS3
cn
en
en
(Jl
(Ti
-------
(I. - DN»
PL
SI IF ILOGFL .NT. 0> GO TO 10
1,5 C • DH»tDH«/tll«l ,M»1 I » Hi - DM»»71N»1,
S7 GO TO Su
SB 10 C " ON>II/M«ALOi>IOIZ('l»l ,M«|I ) « (!• - DMMALOGIOIZ IN*| ,rll I
SQ | ||. . ON)>iON«ALOClO(Z|N,IUI I ) « (I. . OM».»LOGIO 2 IFIINO .Ot. 2«NC> 1ND.Z.NC
43 Lll) • L8IIHDI
»1 GO TO 70
AS 40 LI!I • ISTArf
At 70 CONTINUt."
A7 RO PRINT 6U80, IU P ,!•! .!«»»>
60 6080 FOB'tn | IX, I3I«I I
(,1 IF (LQGfL -tQ« 0) CO TO TO
73 7MiX
71 ZHIN
72 93 PRINT tUVO. ZM1N. Z»»X
7J 4090 FORMAT I'OMJNIMUM VALUE • ', IPEfi^i S«, 'MAXIMUM VALUE
7S C
75 RETUBf:
76 CSD
PLOOOObt
PLCOOCbS
PLOOCOS6
PLGOCOb?
> PLOOOObB
PLOOOObf
PLOOQ06C
PLCOOC6I
PL00006Z
PL00006J
PL00306H
PLOOC06&
P 1.000066
PLCOC047
PLOOOC6B
PLOC0069
PL0020/0
PLC0007I
PL000072
tv. IPLC00073
PLOOu07b
Pi.COG076
Ul
tn
CO
t
-o
U1
-------
PRTTSI
1
2
3
1
S
6
7
B
9
1C
1 1
12
11
II
1 *
16
17
IB
19
20
21
?Z
J3
21
2S
?<•
27
28
29
3C
31
3?
33
31
35
36
37
38
39
10
11
.PRTTST
SURROiJT,NE PRTTST
INCLUDE BLANK
C
C ••THIS SUBROUTINE CONTROLS PRINTER EDITS, PLOTS, AND TtPC DUMPS
C
C PLOTS
IFI (PLOT .tg. 01 GO TO 3d
IFIHODl IC»CL, |PLOT> • f,T. Oil) GO TO 30
PLOT..TKUE.
30 IFITFLOT .LI. I.OE-Dl GO TO SO
DUMSI.T IM0«TPLOT
IFITIMf. .LT. DUMISM GO TO SO
T|MO*Dl'l!(S)
PLOT..TKUE.
C • ••••PHJIlTER EDITS
SO IFHPRINT .tg. 0) r,n TO 60
IFIMOm ICUL. IPRINT) .GT, 0.11 GO TO 60
PRIIiTX..TRl>E.
60 IFITPR|||T .LT. I.OE-8) GO TO 80
OUMI6I.T IMIt.TPRINT
IFlTlnr. .LT. DUHI6II GO TO 80
T|r^.Puh(6l
PR 1 NT t m . TRUL .
C •••••TAPE DUMPS
80 IFIICUMP .th. 0) GO Tp 90
IFINODl |C»CLi IDUMP) . C.T. 0.1) GO TO 90
OUPP'.TRUE.
90 IFITPUKP .LI. I.OE-Bl GO TO 100
OUt" (7 I.TIMN.TOUMP
IFITIMf .LT. DUHI7II GO TO 100
T (MN'Olihl 71
OIIHP..TRUE.
C *>AL''AYS PLOT CTCLE ONE, AND DUMP IF DUMPS HAVE BEEN REQUESUD
100 IFI ICUl «N[. II GO TO ISO
PLOT. .TRUE.
PRINT!. .TRUl.
IFISAVEI DUHPxTRUE.
C
iso RETURN
END
PRTTSTOI
PRTIiIOZ
PHTTMC3
PRTTSTQS
PRTTST05
PNTTS1G6
PI.TTSI07
PNTTSTOB
PRTTSTO*
PRTTST10
PKTTST 1 1
PRTTST12
PRTTST 13
PRTTST 11
PHTTST1S
PhTTST |6
PRTTMI7
PhTTST|8
PRTTST 19
PRTTST20
PRTTST2I
PRTTST22
PRTTST23
PRTTiTiH
PNTTST2S
PRTTST26
PRTTST27
PRTTST28
PNTTST29
PRTTST30
PRTTST3I
PKTTST32
PRTTST33
PRTTST31
PRTTiTii
PRTTST36
PRTTSTJ7
PKTTST3B
PNTTST 29
PHTTST10
PRTTST1I
CO
C/5
W
Ul
Oi
-------
oo
10
11
12
13
M
If.
17
IB
19
2C
71
77
7S
76
27
7fl
79
3C
31
37
36
37
38
39
"0
"I
12
13
IS
«6
17
IB
SO
SI
52
S3
.RTAPE
SUBROUTINE RTAPE
INCLUDE BLANK
c
C >«SAVE FCSTAKTING DATA
SAVEI-PLSTK1
SAVF?«TIU«
•ISTAKT
I.RITE It, 1000) 1ST ART
25 READ ll/l ICYCLiTlHE.NCOMH
»RiTE(6,ioui ICYCL.TIME
IFIICYCL .Eh. ISTARTI GO TO 100
RF>D 114)
GO TP 2b
••READ BLANK COMMON
100 READII7) IDUMI1). I.I.NCOMMI
••RESTOPE RESTARTING DATA
RESTRT.SAVLI
Tl'AX>S*VE2
C T C H A |i • S A ¥ t J
[START.|SAVtl
••OFT SETUP 1APE SPACER CORRECTLY FOR RESTART
TTEST-21600.
SPACE PAST INITIAL CONCENTRATIONS
READ ito) OUMM
125 READ IIQI OTT .OUMM^UMM.OUMH.DUMM.OUMM
TTEST-TTEST.DTT
CHECK-AUSI UEST-T |M£ I
IFICHECK "LI. I.OE-fll GO TO I MO
00 TO I2S
110 TRINT I700.TTEST
• •GET GROUND LE»L'_ I"N;FNTHAT ION FILE SP»CEO CO"«:CCTL»
IM.NOT. GROUND! GO TO 200
iso READ ii11 IIEST.TTEST
DO 160 11*1 iNSP
CEAO mi
160 CONTINUE
IFlMEST .EU. ISTARTI GO TO 190
GO TO IbO
190 PRINT 1600
RTAPEOOI
RTAPE002
RTAPtOOJ
RTAPEOOH
HTAPtOOS
RTAPL006
RMPEOC7
RTAPEOCO
RTAPLOOV
RTAPEOIO
RTAPEOI I
RTAPEOI2
RtAPLOIl
HTAPE01H
KTAPS.QIS
RTAPEOI6
RTAPEOI7
RTAPEOIB
RTAPE.OI9
RTAPL320
RTAPL02I
RTAPE322
RTAPE32J
RTAPE024
RTAPLJ^S
RTAPL026
RTAPEC27
RTAPLQ26
RTAPL02V
RTAPL010
RTAPE01I
RTAPLOJZ
RTAPE031
RTAPE031
RTAPEOJS
RTAPL016
RTAPLOJ7
RTAPEOJB
RtAPEOHl]
MTKPEOHI
RTAPEOH2
HTAPLOtJ
RTAPLOtl
RTAPEOM&
RTAPEOH6
RTAPLQH;
RTAPL01S
RTAPLOH9
RTAPLO&O
RTAPtObl
RTAPEObi
RTAPEOSJ
CO
CO
I
Ul
a\
-------
RTAPC
st 200 RETURN RT«PCO<>H
?S C NTAPLObb
S6 C ••FORMATS RlAPtO&i
S7 C RTAPEOS7
58 1000 FORMAT! IHl ,///.M3H TAPE RESTART REQUESTED FOR CULl ,IS RTAPEO&8
^« | 2li|c)H«««» ///) RTAPLO&9
60 1010 FOPMATllX, 6HCTCLE ,IS|2XiItHFOUNDt T|M£ - .1PFIH.A) RTAPC060
A| |700 fOKMATljXi'SETUP TAPE SPACED FOR RESTART. TTEST . <,F10.3I RTAPL06I
«2 1600 FORMAT)1'i'bROUND LEVEL CONC FILE SPACED TOR RESTART'! R1APE062
A) END RTAPE061
VO
cn
en
en
-J
U1
cn
-------
SETUP
CO
O
1
2
3
H
6
7
e
9
13
1 1
12
1 3
M
IS
16
17
IS
19
70
21
22
73
?M
2S
26
77
28
29
30
32
33
31
3S
t*
37
3R
39
MO
••I
M7
M3
MM
MS
M6
M7
MR
M9
SO
SI
S2
51
C
C
c
c
c
c
c
c
c
c
c
c
c
.SETUP
SUBROUTINE SETUP
INCLUnr BLANK
COMMON /PANLEL/ ii•JJ,KK,FI,F2,F3,FM,FSiF41F7,Fe,i,J,K
DIMENSION CLlSl"Z| |NY| ,NX| I
EQUIVALENCE (C.CC)
•«INITULlZt CONCENTRATIONS
CALL S34ERU(Ci
9 HP-0
READ (10) I I I ICCILiXiJiD iL*li3l iK-l ,NZI ij-l iNTI ,|.i.NXI
on 13 r«
uo 10 j»
uo 13 i.
CIS.K,J,
CI3iK,J,
10 CONTINUE
URITE ||
DO 22 N.
ARITE l|
22 CQMTPlUt
• N:
|NT
I MA
I-CCI3,K.J.I I
l-u.O
) ICTCLiTlHE
• NiP
I (KIN,I,J,||,J-I,NYI,1-1,NX)
I'RINT USD. ICTCL
|2SO FORMATI Hi'CTCLE • •i11.MX.••«LEVEL I CONCENTRATIONS OUMPEO«»'I
LOOP OVER CLLLS
DO SO KP>IiNZ
DO SO IP-I ifiX
DO SO JP*IiNT
NPCC-'IPC
00 MO t.ol ,NPCC
IFIL -CJ. 2 .AND.
XINPI-IP
KP ,GT. 21 GO TO 10
• •cOM"iiiE VOLUME FACTORS
CALL VOLFACINPI
••COMPUTE INITIAL ?«fiCt^ CONCENTRATIONS
DO 30 UN* I . liSP
CP I Nil, IIP I* CINN,K|J,I I*FMCINN,K,J,| | I«F2«C INNiKiJJi | | I
| * «.INh,K,JJi | I«F«(«CINN,K>;) Ji I )»FS«C(NN,KK, J, | | |«F6
2 « CINN.KK,JJ.III«F7»CINN,KK,JJ,|)»rB
30 CONTINUE
10 CONTINUL
IF IMP.GT.MAX) RETURN 0
SO CONTINUE
NPM'NP
SETUPOOI
SETUP002
SETUP003
SETuPOOM
SLTuPOCS
SLTUPOOo
SLTUP007
SETUPQ08
SETUPOC*
SETUPOIO
SETUPOII
SLTUPOI2
SETUPOIJ
SETUPQIM
SETUPOIS
SLTUPQI6
SETUPOI7
SETUPOI8
SETUPOI9
SETUPQ20
SETUPQ2I
SETUP022
SETUPQ23
SETUP02M •
SETUP02S
SLTUPC26
SETUH027
SITUPQ28
SETUPQ29
SETUP030
SETUP03I-
StTUPQ32
SETUPQ33
SLTUP03H
SETUPQ3S
SETUP036
SETUP037
SETUPQ38
SETUPOMO
StTufOMI
SLTUPON2
SETUP01J
SETUPOMM
SETUPOHS
SETUPQM6
SETUPO1*?
SETUPOIB
SETUPOH9
SETuPOSO
SETUPOSI
SETUPOSZ
SETUPOS3
cn
w
en
i
-------
SET'JP
SM
51
5*
57
SB
5?
40
(.1
62
A3
AN
A1
66
67
AA
*.•»
70
71
PRIMT 151• NPM
ISI roRH»T(IX,••••••NUMBER OF PARTICLES
CALL EDIT
RETURN
• •FORMAT!,
••FORMATS
1000 FQRM«T(i
1100 FORM»T(/.I«,•USC": REPLY YES TO ENTER INITIAL CONCENTRATIONS >l
1110 FORMAT I 1«.'USE*! CUTER I,J,K M
1120 FORMAT!|X,>bSC»: ENTER Cl'iKiJill VALUES 'I
I IDS FORMAT!A6I
CNO
SETUPOSH
SETUPOSS
SETUPO&6
SETUPOS7
SETUPQSB
SETUPOS9
SETUPQ60
SETUKQ6I
SETUPQ62
SETUP06J
SETUP06S
SETUPC6S
SETUPQ66
SETUPQ67
SLTUP068
SETUP069
SETUP070
SETUP07I
CO
en
cn
»
tn
-------
VOLFAC
00
to
.VOLFAC
I SUBROUTINE «OLF«C|N)
2 INCLUDE BLANK
3 COMMON /PARCEL/ I I•JJ.KKiFl,F2,F3,FM,F5,F6,F7,F8,|.J.K
1 C
5 I.XINI
6 J.Y(N)
7 K.ZIN)
i
10
11
12
II
II
IS
16
17
ie
19
20
21
77
23
21
25
2*
27
28
29
30
31
12
33
It
35
36
37
38
39
10
II
12
tj
11
15
16
47
48
4«
SO
JJ«J»I
nr»K*|
FXI-XEU' 01 I-NX
IFIJ .FU
IFIK .NL
F5-FS«Fl
F6«F6«F2
F7«F7»F3
(il J-NY
01 GO TO 50
FI-0.0
F2«0.0
FloQ.C
GO TO IJO
SO IFK-- .HE. NZPII GO TQ lOQ
F3-F)«F7
Fl.F1«r8
FS'0.0
FA.0.0
F7-0.0
F8-0.0
too RETURN
END
VOLFACOI
VOLFACC2
VOLF«C03
VOLFACd
VOLFACOS
VULFAC06
VOLFACC7
VOLFACG8
VOLFAC09
VOLFACIO
VOLFACII
VOLFACI2
VOLFACI3
VOLF»CHi
VOLFACIb'
VOLFACI6
VOLFACI7
VOLFAC18
VOLFACIf
VOLFAC20
VOLFAC2I
VOLFAC22
VOLFAC23
VOLFAC21
VOLFAC2S
VULFAC26
VOLFAC27
VOLFAC28
VOLFAC29
VOLFAC30
VULFAC3I
VOLFAC32
VOLFAC33
VOLFAC34
VOLFAC3S
VOLFACJ6
VOLFAC17
VOLFAC38
VOLFAC)*
VOLFACHO
VOLFACII
VOLFAC12
VOLFAC13
VOLFACII
VOLFAC1&
VOLFAC46
VOLFACS7
VOLFAC48
VOLFAC19
VOLFACSO
CO
W
C/5
I
I
M
•>!
(J1
-------
10
li
12
II
.•TAPE
SUBROUTINE *TAPE
BLANK
MTAPE-H
i«RI TEI"TAPE| IC»CLiTlME,NCOHM
niiiTEMTAPE) IUUMII i ,1-1 .NCOMMI
«RiTE(6,ioout IC»CL,TI*E
RETURN
1000 FORMATI
I
END
IX, • CYCLE • '•15,2X.'TIME • •.IPEIH.6 . 2» ,
'DUMPED ON TAPE******")
•TAPEOOI
NTAPE002
KTAPLOOJ
•TAPEOCM
»TAPEOOS
•TAPE006
•TAPE007
«TAPECOB
•TAPLOOf
•TAPEOIO
•TAPEOII
•TAPEOI2
•TAPEOIJ
CO
u>
CO
CO
CO
I
»
-J
U1
-------
10
II
12
13
,*T»PE
SUBROUTINE »TAPE
INCLUT BLANK
NTAPE-12
»RITE(MT»PL| ICYCLiTlME.NCOMM
AKITCIHTAPCl (OUNI I I ,1-1 iNCOMMI
«R|TE(6,IOOjl ICTCL,T|Hp
C
RETURN
c
1000 fORHATIIX, ' CYCLE • 'iIS•ZX,•T|ME • ••IP£IH.6,2x •
| • DUMPED ON
END
UTAPEOOI
WTAPE002
M1APLQ01
HTAPEQOH
•TAPEOOb
HTAPE006
DTAPL007
•TAPCC08
•TAPCOOV
•TAPEQIO
•TAPtOII
DTAPEOI2
•TAPEOI3
00
CO
cn
en
•vl
U1
-------
SSS-R-74-1756
, A SAMPLE TEST CALCULATION
In this section a test calculation is presented, in-
cluding copies of the computer print output.
The calculation considered is the advection of a
Gaussian distribution, previously considered in Reference 1,
page 32.
4.1 CODE CHANGES
Some modifications to the NEXUS/L code used in the
Los Angeles photochemistry simulation and documented in the
report were made. In particular,
(a) the structure of blank common was reorganized
to permit a grid 50 x-cells by 30 y-cells. Thus, J:he pro-
cedure BLANK was modified so that NXI=50, NYI=30, NZI-1,
NSPI=1, MAX=9000.
(b) a change to subroutine SETUP was made to pro-
perly initialize the concentrations to the desired distribu-
tion,
c(x,y) = 71.1 exp{-[(x-9)2 + (y-9)2]/12.5}
Here, a = a =2.5 km. Also, as before, the concentration
x y
at the center of cell <9,9> is set to 69.0.
85
-------
SSS--R-74-1756
(c) subroutine SETUP was further changed to permit
the initial positions of some of the Lagrangian particles
to be away from the cell center. For the fair Lagrangian
parcels per cell case documented here, the initial positions
for cell I,J are
(i) x = I - 0.3
y = J + 0.3
(ii) x = I + 0.3
y = J - 0.3
(iii) x = I - 0.3
y = J - 0.3
(iv) x = I - 0.3
y = J + 0.3
Figure 4 displays the Fortran coding o'." subroutine
SETUP used.
4.2 INPUT TO GENERATE TEST CALCULATION
The problem configuration was maintained exactly as
the previous Gaussian advection reported in Reference 1.
(1) The cells are 1 km cubes, (DX=DY=DZ=1000 m).
(2) There are 50 x-direction cells, 30 y-direction
cells. There is only one level (NX=50, NY=30,
NZ=1).
(3) The u-velocity is everywhere 10 m/sec. the
v-velocity is everywhere 5 m/sec, cre?.ting an
off-axis net wind direction. (UFIX=10, VFIX*
5, WFIX=0)
(4) The initial Gaussian distribution is set to
zero in all cells more than eight cells from
the center of the distribution.
86
-------
SSS-R-74~1756
— oni 01 •
ooios
oni 11
oun?
nni !•»
Otlll?
— 0011»
CLll'
nni n
roi?s
-001 II
C01H
001 17
no no
oni ii
— oon» -
00111
- 001 tut
nous
001 m
• oois i
_. nr?i « .
00157
noi «»
IOI53
. ORiss
nniei;
—001 57—
oni 70
-- 001 71
0017:
oni 71
00171
001 7S._
0017?
nn< 77
00:00
0070*
0020J -
00701
0020V
- 00301;
00207
— on-»o7
- CO] 12
UU?1 2
- on: ii
orizis
— oni n -
C0?71
on? Ji
00? 3 2
00'11
• -1«-
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1.
S«
7.
0.
I-
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M«
11.
IS"
17"
.-I a.
in.
21"
-tupaniiriMF CF.TUD-
1 Bl eM«
/Paqca/ TI. jj. KK. FI . r->, rit Fn.r-;. rFi r 7i rp, I. J.K
PF«P IN Tl «L P»T « FOO N
pn in TitNx
n« in j-iiii«
01 1 n r r 11N'
Upr
10
r 7i .I.EXPI-I
CM.
-OJlTlAL
ij>ii i i/^i_
-e
r tin" ji/fP CF1L'
D1 so K°-lt
[<" SO L rliNTC
N°:SPt]
irn .n . 31 m rr 11
6(1 11 111. Ifi lit 1SI
d «.
IS.
«3«
5O
51"
5r..
57«
51"
fir-.
T INC 1 ~ J"" 0. \
TIN" IrH"
GO TO ?C-
"
?o r»u VOL ricitip)
pi 10 fcGQUf->
... ._ .
- --
r^tNNifC 1 : r )^»i K> J« II" Fl >C (»'N> Ki Ji ! I 1 "F 2 • f ( \Ni K f JJ« II I«F*
1 • CtMNiKi J J. Tl .F 1«rt «J», KK, J,T ) «F«« PI NN.HKi J, II l.«6 ---
! » C l"Mt KXt J J. III-F7 •rINN. KKt JJi Tl •' B
in r»n' 1','U'
»0 C">l!TMUr
SO CO'lt IMUF
<">IMT I'l. MP"
IS! F"''**'! IXf '.... .M».1°C» OF PtPTHLfS r'.ISI • . . .
o r FIJQV
r ti p _ _. . ,
NO 1TirN9STT.es.
Figure 4. Subroutine SETUP version used for Gaussian advec
tion test problem.
87
-------
SSS-R-74-1756
(5) The time step is 400 sec/cycle (DT=400).
(6) There is no diffusion, only advec^: on
(EXFIX=0, EZFIX=0).
The namelist input used to generate this test calcu-
lation is shown in Figure 5.
4.3 CYCLE 1 OUTPUT
Figure 6 displays the printer putput, cell-by-cell,
of the problem configuration resulting at the end of Cycle 1,
Figure 7 presents a contour plot representation of the same
data.
REFERENCE
Sklarew, R.C., et.al., "A Particle-In-Cell Method for Numeri-
cal Solution of the Atmospheric Diffusion Equation,
And Application to Air Pollution Problems," Report No.
3SR-844 (November, 1971), Systems, Science and Soft-
ware, La Jolla, Calif.
88
-------
;•>.;-
00
vo
•Sr 'or
r r f g^ t
. -•. «
»-•»-• T
F31- • •
•"I"'
r a i_ ^ •
t rvt r
- i
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• p
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• n
.r ... _ . _ _
• p
• r
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• 0
. i»ii( uo.i.ir»Pii .£uuuti(iiiQr«OGf .onoooiionf «on
. oui. i.jonrr ,cr. . uji;ui.ooo''»on. .onnocoooE
**i
en
Figure 5. Namelist input to generate test calculation,
-------
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