基于Python的合成氨反应热力学及动力学建模方法  

PYTHON-BASED THERMODYNAMIC AND KINETIC MODELING METHOD OF AMMONIA SYNTHESIS REACTION

作　　者：王琼 Wang Qiong(SINOPEC Engineering Incorporation,Beijing,100101)

机构地区：[1]中国石化工程建设有限公司,北京100101

出　　处：《石油化工设计》2022年第4期36-39,I0002,I0003,共6页Petrochemical Design

摘　　要：基于Python语言构建化学反应热力学、动力学模型,研究反应条件对合成氨反应的反应平衡、反应转化率的影响,并将结果进行可视化展示,为研究合成氨反应过程提供了一种开源高效的计算建模思路,探索了应用开源语言进行反应热力学、动力学建模的可行性,为相关建模软件国产化提供参考。该方法可以拓展到其他反应体系中,构建不同反应过程、不同反应器的热力学、动力学模型,为化工工艺优化和反应器设计提供反应机理模型支持。The thermodynamic and kinetic models of chemical reactions were constructed based on Python language to study the influence of reaction conditions on the reaction balance and conversion rate of synthetic ammonia reaction,and the results were visualized,providing an open source and efficient computational modeling idea for studying the reaction process of synthetic ammonia.The feasibility of modeling the reaction thermodynamics and kinetics using open source language was explored,which provides reference for the localization of related modeling software.This method can be extended to other reaction systems to construct thermodynamic and kinetic models of different reaction processes and reactors,providing support for reaction mechanism models for chemical process optimization and reactor design.

关 键 词：热力学模型 动力学模型 PYTHON 建模方法 

分 类 号：TQ113.26[化学工程—无机化工]