GoldSim specifically allows you to define stoichiometry for reactions.
For example, suppose one wished to simulate the following reaction within GoldSim:
3A + 2B ⇒ 2C + 3D
which can be written equivalently as
A + 2/3 B ⇒ 2/3 C + D
Assume here that the rate law is as follows:
d[A]/dt = -k [A]3 [B]2
In this case, we could rewrite the rate law with respect to A as:
d[A]/dt = -{k (cA/MWA )2 (cB /MWB) 2} [A]= -kA' [A]
Similarly, we could rewrite the rate law with respect to B as:
d[B]/dt = -{(2/3) k (cA/MWA)3 (cB/MWB)} [B] = -kB' [B]
where kA' represents a pseudo first-order rate constant with respect to A, and kB' represents a pseudo first-order rate constant with respect to B. This reaction would then be simulated within GoldSim as follows:
- Specify the decay rate for A as the function kA' ;
- Define C and D as daughters Reaction products of a species. Species can decay into one or more daughters (or daughter products). of A, with a specified stoichiometric ratio of 2/3 for C and 1 for D; and
- Specify the decay rate for B as the function kB', with no daughter products.
Note: In order to model reactants, you must have the RT Module. If you are using the CT Module, you can model decay, but cannot model any reactants.
Note: GoldSim only allows four daughter products to be specified. Hence, this limits the number of reaction products which can be simulated to (4)*(the number of reactants).