对峙放热反应动力学的计算机模拟

The computer simulation of the opposing exothermic reaction

本文分别从质量作用定律和给定的反应速率方程讨论了对峙放热反应的最适宜温度和平衡温度的计算方法,并利用VisualBasic语言设计了1个程序,程序可计算对峙放热反应的平衡温度和最适宜温度,并可绘制最适宜温度和平衡温度曲线图,通过对CO制氢反应的计算对程序进行了验征,结果显示运算值和文献数据吻合良好,程序的计算结果可作为化工生产温度控制和工业反应器设计的参考数据。以SO_2氧化反应作为对峙放热反应的典型实例,利用3DMAX和Flash制作的SO_2分段氧化器课件对此反应的温度控制过程进行了模拟,该课件可辅助用于物理化学和反应工程等课程的教学。

Firstly,the calculation method of the optical temperature and equilibrium temperature for the opposing exothermic reaction was discussed from the mass action law and the given reaction rate equation.Secondly,a program was designed to calculate the optical temperature and equilibrium temperature of the opposing exothermic reaction by Visual Basic,moreover.The program can draw the curve of the optical temperature and equilibrium temperature.The program was verified by calcnlating the optical temperature and equilibrium temperature of the hydrogen production from carbon monoxide and it shows the calculation results agree well with the documents data.The computational results can be used as the reference data for the temperature control of the chemical production and the reactor design.Finally,as a typical opposing exothermic reaction,the temperature control of the sulfur dioxide oxidation reaction was simulated in the courseware on the sulfur dioxide sectionalized oxidation reactor made by 3DMAX and Flash technique and the courseware can be used in the teaching courses such as physical chemistry and reactor engineering.