模拟单颗粒催化剂上多组份反应扩散过程的通用软件的开发

THE GENERAL SOFTWARE FOR SIMULATING DIFFUSION AND REACTION PROCESSES OF MULTICOMPONENT GAS MIXTURES IN A SINGLE POROUS CATALYTIC PELLET

本文在尘气传递模型的基础上,开发了在微机上实现的模拟单粒催化剂多组份多反应体系反应扩散过程的通用软件。它可用于横拟速率方程为任意形式的,扩散系数随温度、浓度变化的,不同形状颗粒、粒外有或无扩散效应时等温或非等温的反应扩散过程。本软件具有管理功能强、模型精度高、算法先进以及适用性广等特点,并配有彩色图形输出,是辅助催化剂设计和分析反应器性能的有效工具。

In this work,a general software has been developed,which can be used to simulate diffusion and reaction processes in a single catalyst pellet accor- ding to the dust gas mechanism of intraparticle transfer. The software system allows us to estimate the temperature and concentra- tion profiles in a pellet with the slab,cylinder or sphere geometry for a set of given parameters,taking account of the variations in diffusion coefficients with temperature and concentrations,when multicomponent mixtures and si- multaneous reactions are involved and the reaction rate expressions may be in arbitrary forms. This work probably is very helpful for computer assistance design of catalysts and catalytic reactors.