Pre-equilibrium kinetics. Modeling and simulation

Abstract

Mathematical modeling of pre-equilibrium reactions of the type:

$$ A + B\underset{{k_{ - 1} }}{\overset{{k_1 }}{\longleftrightarrow}}X;X + X\xrightarrow{{k_2 }}P $$

proceeds with the use differential rate laws for the forward and backward reactions of: intermediate formation, as well as for the decay of the intermediate, in which the differentials d, are approximated by finite differences Δ. Numerical simulation with several values of the forward and backward rate constants, k ₁ and k ₋₁, respectively, the decay rate constant k ₂ of the intermediate, and initial concentrations of A (a ₀) and B (b ₀), shows the superposition domain of the kinetic curves resulting from simulation and pre-equilibrium kinetics with constant K of intermediate formation, i.e., the time lapse from which the pre-equilibrium supposition holds.