华东理工大学学报：自然科学版2011，Vol.37Issue(4)：396-403,8.
催化重整单事件反应动力学模型（Ⅰ）反应网络的建立及单事件数的计算
Single-Event Kinetic Model of Catalytic Reforming（Ⅰ） Reaction Network Construction and Single-Event Number Calculation
摘要
Abstract
The single-event micro-kinetic model of catalytic reforming was studied based on the classical bi-functional catalytic reforming mechanism.Boolean relation matrix and its diagonal elements were employed to describe the reaction species,and the elementary reaction steps were represented by the Boolean relation matrix operation.The reaction network of catalytic reforming was then constructed.The rate coefficient of an elementary step was separated into single-event rate coefficients and single-event numbers based on the single event concept.The global symmetry numbers of reactants and activated complexes were calculated by labeling the same atoms in the molecules.The single-event number is equaled to the ratio of global symmetry numbers of reactant and activated complex.The algorithm for single-event number calculation of elementary steps was developed,and automatic calculation of single-event number was achieved.At the end,examples were given to explain how to compute the single-event numbers.The results provide the foundation for establishing the single-event micro-kinetic model of catalytic reforming.关键词
反应网络/单事件/动力学/对称数/催化重整Key words
reaction network/single-event/kinetics/symmetry number/catalytic reforming分类
能源科技引用本文复制引用
石铭亮,翁惠新,江洪波..催化重整单事件反应动力学模型（Ⅰ）反应网络的建立及单事件数的计算[J].华东理工大学学报：自然科学版,2011,37(4):396-403,8.基金项目
国家自然科学基金 （）
华东理工大学联合反应工程研究所开放课题基金 （）
