低碳烃类在催化裂化反应中热力学及动力学参数估算  

Thermodynamic and kinetic parameter estimation in the lowcarbon hydrocarbon catalytic cracking reactions

作　　者：王鑫磊[1] WANG Xinlei(SINOPEC Research Institute of Petroleum Processing, Beijing 100083, China)

机构地区：[1]中国石化股份有限公司石油化工科学研究院

出　　处：《计算机与应用化学》2019年第2期141-146,共6页Computers and Applied Chemistry

基　　金：国家重点研发计划资助(2017YFB0306501)

摘　　要：在催化裂化过程的反应动力学计算中,热力学和动力学参数初值对计算影响很大同时又不易获得。本文分别采用基于结构特征向量的基团贡献法和半经验量子力学VAMP方法计算催化裂化过程中低碳烃类组分的热力学数据,计算结果与文献数据吻合较好,相关系数R均在0.99以上,达到快速估算热力学参数的目的。随后将反应热与反应活化能相关联,二者线性关系较好,相关系数R=0.951,验证了催化裂化反应中线性自由能关系的存在,为动力学参数的快速估算提供了方法。In kinetic calculations of FCC process, thermodynamic data and initial estimation of kinetic parameters are of great importance while not readily available. In this article, the group contribution method based on the structural characteristic’s groups and the semi-empirical quantum mechanics VAMP method were used to calculate the thermodynamic data of the low-carbon hydrocarbons in FCC process. The calculated values were in good agreement with literature data with the correlation coefficient R above 0.99. The activation energy and thermodynamic data were associated with good linear relationship, the correlation coefficient R is above 0.95, which confirmed linear free energy relationship(LFER) in cracking reactions and provided a method for rapid estimation of kinetic parameters.

关 键 词：基团贡献法 量子力学方法 线性自由能关系 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]