Representing Stoichiometry

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 (c_A/MW_A )² (c_B/MW_B) ²} [A]= -k_A^' [A]

Similarly, we could rewrite the rate law with respect to B as:

d[B]/dt = -{(2/3) k (c_A/MW_A)³ (c_B/MW_B)} [B] = -k_B^' [B]

where k_A^' represents a pseudo first-order rate constant with respect to A, and k_B^' represents a pseudo first-order rate constant with respect to B. This reaction would then be simulated within GoldSim as follows:

1. Specify the decay rate for A as the function k_A^' ;

2. Define C and D as daughters of A, with a specified stoichiometric ratio of 2/3 for C and 1 for D; and

3. Specify the decay rate for B as the function k_B^', 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).