Simulates chemical reaction kinetics based on a given mechanism.
Kinsim is a python script, so you need a python interpreter to run it. The program also uses matplotlib to display results, you can find info on how to install the library on their website.
Run kinsim from the command line:
cd whathever/kinetics\ simulation
python kinsim.py input-file-path
To get a list of the available options run:
python kinsim.py --help
The input file contains info on the mechanism and initial conditions of the reaction.
Each elementary step is written on a line in the form:
aA + bB + ... -> cC + dD + ... const=value
or
aA + bB + ... <=> cC + dD + ... k1=value k-1=value
While initial concentrations are set as (if not set default to zero):
[A]=value
You can also check the example.input files provided. The symbols used can be modified by changing the first part of the script (kinsim.py file).
The steps given are assumed to be elementary, so a step with N reagents is assumed
to follow a rate law of order N, eg: A + B -> C is described by dx/dt = k[A][B]
where dx = d[C].
Note: when counting reagents, the coefficients are ignored. This means that:
A + A -> B will have order 2 dx/dt = k[A][A]
while
2A -> B has order 1 dx/dt = k[A]
This allows for use of non-integer coefficients.