Numerical integration of systems of differential equations of complex chemical reactions with any ratios of the rate constants

Abstract

A method is proposed for numerical integration of systems of differential equations of complex chemical reactions with any ratios of the rate constants included in these equations. The method overcomes the difficulties due to the instability involved in conventional integration. For ethylene chlorination, calculations show that within the mechanism considered the solution of the system of kinetic equations is the most sensitive to changes in the rate constant of chlorine dissociation. The estimation of the effect of changes in the rate constants at different stages of the reaction by means of the proposed method is also discussed with methane oxidation as an example.