基于简单碰撞理论化学反应动力学数值模拟  

Numerical simulations of chemical reaction kinetics based on Simple Collision Theory

作　　者：钟巍[1] 田宙[1] 

机构地区：[1]西北核技术研究所,陕西西安710024

出　　处：《化学工程》2011年第7期56-59,共4页Chemical Engineering(China)

摘　　要：寻找合适和有效的数值模拟方法,对于越来越复杂的化学反应动力学研究有着重要的意义。以简单碰撞理论(SCT)模型为出发点,可以得到一种准确有效的化学动力学方程的数值求解方法。基于SCT的化学反应动力学数值模拟方法编程方便简单,具有较高的精度,与化学动力学过程机理相似,能体现化学动力学的过程。使用该方法对n级简单反应、连续反应和综合化学反应进行模拟计算,将模拟结果与这些化学反应的解析解结果进行对比发现,模拟结果与这些化学反应的解析解相对误差小于0.5%。It is of great significance to find the appropriate and effective numerical simulation method for the research of more and more complex chemical reaction kinetics.Based on the Simple Collision Theory（SCT）,an accurate and efficient numerical simulation for chemical kinetic equations was obtained.The method is convenient for simulation programme,which is stable and has a high precision.It is similar to the mechanism of chemical kinetics,and can reveal the process of chemical kinetics.The n order reaction,consecutive reaction and comprehensive reaction were simulated by this method.The comparison of the simulation result and the chemical reaction solutions shows that the relative error between them is less than 0.5%.

关 键 词：简单碰撞理论 化学反应动力学 n级简单反应 连续反应 综合反应 

分 类 号：O643.12[理学—物理化学]