Reaction Object

A class describing a chemical reaction scheme including kinetic and equilibrium parameters.

A reaction object contains parameters that describe a chemical reaction scheme in terms of reagents, reaction steps, rate constants and equilibrium constants. The reaction can be evaluated to provide concentrations of species as a function of time and starting concentration. The reaction can also be evaulated to give the equilibrium concentrations of reagents.

Thus:

R=reaction({'a','b','c'},[-1 -1 1],10,100)

returns R as a reaction object describing a simple bimolecular reaction "a + b --> c" with rate constant 10 and equilibrium constant 100.

C=concentrations(R,0:10,[1,1,0])
returns a dataset object containing concentrations of a, b and c for the above reaction evaulated at time points 0:10 and starting concentrations a=1, b=1, c=0.

More detailed documentation is included.