甲基环己烷催化裂化分子水平反应动力学模型的建立  

Establishment of Molecular Level Kinetic Model for Methylcyclohexane Catalytic Cracking

作　　者：张旭[1] 郭锦标[1] 周祥[1] 王鑫磊[1] 于博[1] 付翁[1] 

机构地区：[1]中国石化石油化工科学研究院,北京100083

出　　处：《石油学报（石油加工）》2014年第5期829-836,共8页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：国家重点基础研究发展计划"973"项目(2006CB202501基金资助

摘　　要：在深入研究环烷烃催化裂化反应机理的基础上,采用反应族的概念制定了针对单环环烷烃催化裂化反应规则,并结合量子化学计算建立了甲基环己烷分子水平的催化裂化反应动力学模型。在2种催化体系下的模型模拟结果表明,主要的反应产物摩尔流率的预测值与实验值吻合良好,模型的相关系数分别为0.92、0.82。回归得到了12类甲基环己烷催化裂化反应动力学参数值。该参数值可以用于其他环烷烃催化裂化反应体系,为进一步建立单环环烷烃催化裂化反应动力学模型提供数据支持。Based on the reaction mechanism of cycloparaffins catalytic cracking,reaction rules for monocyclic cycloparaffins catalytic cracking were formulated according to reaction family conception.A molecular level kinetic model was established for methylcyclohexane catalytic cracking by means of quantum chemical calculations combined with reaction family method.In two catalytic systems,the simulation results showed that the predicted molar flow rate values of main products were in good agreement with the experimental values,with a model correlation coefficient of 0.92 and 0.82,respectively.In addition,kinetic parameter values for twelve types of methylcyclohexane catalytic cracking were obtained,which could be used for other cycloparaffins catalytic cracking reaction systems for further establishment of monocyclic cycloparaffins cracking reaction kinetic model.

关 键 词：分子水平 甲基环己烷 动力学模型 动力学参数 催化裂化 

分 类 号：TE624.4[石油与天然气工程—油气加工工程]