单环环烷烃分子水平催化裂化反应动力学模型的建立

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11大类、37条针对单环环烷烃催化裂化反应的规则,并结合计算化学建立了基于反应路径层面的单环环烷烃分子水平催化裂化反应动力学模型。以辛基环己烷为模型化合物,验证了建立的动力学模型,任选4组实验数据回归得到了16类催化裂化反应动力学参数值。结果表明,该模型能预测环烷烃催化裂化的主要反应产物分布,预测值与实验值吻合良好;得到了4种反应类型在不同空速下对转化率的贡献值。另外,回归得到的动力学参数值可以用于其他单环环烷烃催化裂化反应体系,为进一步建立其他环烷烃催化裂化反应动力学模型提供数据支持。

Molecular-Based Construction of Kinetic Models for Monocycloparafffin Catalytic Cracking

Based on the catalytic cracking mechanism of cycloparaffins, 37 reaction rules for monocyclic cycloparaffins catalytic cracking were formulated according to reaction family conception. A molecular level kinetic model was established for monocycloparafffins catalytic cracking by means of quantum chemical calculations combined with reaction family method. The kinetic model was verified by a model compound of octylcyclohexane, and kinetic parameter values for sixteen types of octylcyclohexane catalytic cracking were obtained. The simulation results showed that the predicted molar flow rate values of main reaction products were in good agreement with the experimental values, and the contribution values of four main types of reactions to the conversion of octylcyclohexane catalytic cracking were obtained. In addition, the kinetic parameters could be used for the catalytic cracking reaction of other monocyclic cycloparaffins, and further for establishment of cracking reaction kinetic model of other cycloparaffins.