Following is an example of the calculation of thermodynamic properties and equilibrium constants of a specified reaction for versatile list of temperatures.   The example also contains the calculation of reverse rate constants.

Control input

1. This example also requires a control input file ctr_equil.inp to specify the list of temperature and the thermodynamic data file as well as the reaction to be investigated.   The contents are:

   # sample control input for thermEquil
   
   tempList 298.15
   tempRecipRange 10000 11 33 1
   tempRange 1000 2300 100
   tempRange 2400 4800 200
   tempRange 5000 6000 500
   
   thermodata dataNOx.dat
   
   reactants NO NO O2
   products NO2 NO2
   
   forward_k mol/cm3 cal/mol 1.19678e+09 0 -1053.22

2. The input lines beginning with 'temp' specify the list of temperatures and 'thermodata' input specifies the thermodata file name and its format (new or old).   Since old is default, it was omitted in this example.
3. 'reactants' input specifies the reactants with the name registered in the thermodata file.   Similarly, 'products' specifies products.
4. Optional input beginning with 'forward_k' specifies the forward rate constant and program will calculate the reverse rate constants.   Without 'forward_k', the program just calculates the equilibruim constants (not reverse rate constants).
5. First two arguments to 'forward_k' specify the unit systems of concentration (1st argument) and activation energy (2nd).   Valid unit system for concentrations are mol/cm3 or molecule/cm3 while they are cal/mol or kelvin for activation energy.   The remaining arguments are parameters for modified Arrhenius expression, A, n, and E_a.

Execute thermEquil

1. Execute thermEquil by typing;
   thermEquil ctr_equil.inp
2. This will generate a CSV-format file ctr_equil.csv.   The contents should be: