A simple box model is included as an example of how to incorporate AutoChem v8.00 in a large 2D or 3D modeling framework. The source code for the box model is fully documented here. An example is shown below:
Root Directory
Base directory is the root directory for the AutoChem suite of programmes, many data directories are found relative to this root directory.
Reaction Databases and Flags
The first eight lines of the control file specify the input reaction databases. These database were those selected by Pick that involve the list of chemical constituents specified by the user and that satisfy the reaction selection and rejection switches of the pick control file. The reaction database types are:
- Bimolecular
- Trimolecular
- Photolysis
- Heterogeneous
- Unimolecular heterogeneous
- Bulk-gas phase transfer
- Bulk phase bimolecular
- Cosmic ray processes
Flags are also used to determine if heterogeneous reactions, Henry's law processes, and cosmic rays are to be considered.
Vertical Profiles and Radiative Transfer Parameters
Vertical pressure profiles of ozone and temperature together with the surface albedo are required to do the photolysis rate radiative transfer calculations.
Time Integration
The model time step in minutes, the number of days to run, the time stepping adaptive error monitoring accuracy, and minimum timestep are set via the control file.
Output
Whether or not verbose output is generated by the verbose flag. The model output is written to the output file.
'/AutoChemV6/' : Base directory.
'react-bi.lst' : bimolecular reaction file.
'react-tr.lst' : trimolecular reaction file.
'react-ph.lst' : photolysis reaction file.
'react-h.lst' : heterogeneous reaction file.
'react-uh.lst' : unimolecular heterogeneous reaction file.
'react-trans.lst' : bulk-gas phase transfer file.
'react-bulkbi.lst' : bulk phase bimolecular file.
'react-cr.lst' : cosmic ray reaction file.
'/AutoChemV6/Data/profiles/std-o3.dat' : ozone profile for photolysis.
'/AutoChemV6/Data/profiles/std-t.dat' : t profile for photolysis.
'/AutoChemV6/Output/916/test-30-eps-1e-3-nn.dat' : output file.
0.35 : Surface albedo.
T : heterogeneous flag.
T : henry's law flag.
T : cosmic ray flag.
30. : time step in minutes.
1e-6 : dtimemin.
1e-3 : eps.
20 : number of days to run.
F : verbose flag.
30. : Pressure (mb)
220. : Temperature (K)
30. : Latitude (degrees)
15 7 1987 : jday,jmonth,jyear