摘要
化学反应动力学过程的计算机模拟对于研究反应机理、控制反应进程等具有重要的意义。本文首先根据质量作用定律建立了复杂化学反应动力学的数学模型,即一阶常微分方程组;然后利用VB编程工具,采用四阶龙格库塔法,设计了一个计算软件,该软件可对任意类型的复杂反应任一时刻时各物质的浓度进行计算,同时该软件具有作图功能,能够形象生动地模拟反应的进程;最后通过两个反应实例介绍了软件的使用方法,并对计算结果进行了验证,运算表明,该软件与同类软件相比,具有运算结果精确度高,速度快、功能更强大等特点。软件的计算结果可作为化工反应器设计的参考数据,软件可作为化学反应动力学研究的一个计算工具,也可运用于反应动力学等课程的教学。
The computer simulation of chemical kinetics is important to study reaction mechanism and control the reaction process. Firstly, the mathematical model on complex chemical kinetics was established in the form of first-order ordinary differential equations according to the mass action law; Secondly, the fourth order Runge-Kutta algorithm was adopted to design a calculation soft-ware by using VB programming tool, the software can not only be used to calculate the concentration for any type of reactions at any time, but also has the plotting function so that it can simulate the process of the reaction vividly; In the end, the usage of the software was introduced by two examples, moreover, the calculation results were verified and the results show the software has higher precision and faster calculation speed compared with the similar software. The calculation results can be used as an important reference data of controlling reaction progress in chemical production. The software can be used as a computational tool in studying kinetics, and it also can be assisted in chemical kinetics.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第5期615-618,共4页
Computers and Applied Chemistry
基金
河南省教育厅科学技术重点研究项目(12B150020)
