基于Arrhenius定理的化学动力学数值计算法

Arrhenius theory-based numerical algorithm for chemical kinetics

基于Arrhenius定理建立了一种新的化学动力学数值模拟方法.将其与化学动力学过程契合,能较好地体现化学动力学过程.将该方法对简单一级反应、平行反应和复杂的综合反应进行模拟计算,模拟结果与准确解相对误差小于0.5%.

A numerical simulation method,based on Arrhenius theory,was proposed in relation to calculation of chemical kinetic equations.The simulation method has been found to be consistent of chemical kinetics and can well reflect the process of chemical kinetics.When it was adopted to solve the first-order reaction,parallel reaction and complicated comprehensive reaction,the relative errors between the numerical solutions and exact solutions were less than 0.5%.