基于Monte Carlo模拟的化学反应动力学参数估算

提出并采用基于MonteCarlo模拟与动力学实验相结合的化学反应动力学参数估算方法,由基元反应确定MonteCarlo模拟具体做法,将MonteCarlo模拟结果与动力学实验结果相比较,根据比较结果自动调整和优化动力学参数,从而无需事先确定动力学方程即可有效估算各种化学反应的动力学参数值.采用该方法估算了丙烯氨氧化反应动力学参数,并对估算结果进行了分析与讨论.

Estimation of Kinetic Parameters for Chemical Reactions Based on Monte Carlo Simulation

A new method for estimating kinetic parameters of chemical reactions was described. The method combines kinetic experiment data with Monte Carlo simulation result. According to the element reactions, the operating process of Monte Carlo simulation was determined at first, and then the least error between simulative results and experimental results was applied to auto adjust and optimize the kinetic parameters. Therefore, the kinetic parameters were estimated. The new method was applied to estimate kinetic parameters of propylene ammoxidation and the estimative results were analyzed and discussed. The research results show that the new method is feasible and effective without knowing kinetic equations in advance.