文献类型：期刊文献

中文题名：催化裂解过程分子尺度的反应动力学模拟:原料油分子尺度的模拟

英文题名：Molecular reaction kinetics simulation of deep catalytic cracking: Molecular simulation of feedstock

作者：欧阳福生[1];王胜[1];江洪波[1];翁惠新[1]

机构：[1]华东理工大学石油加工研究所,上海200237

年份：2007

卷号：35

期号：6

起止页码：678

中文期刊名：燃料化学学报

外文期刊名：Journal of Fuel Chemistry and Technology

收录：CSTPCD;;EI(收录号：20084211647057);Scopus;北大核心:【北大核心2004】；CSCD:【CSCD2011_2012】；

基金：国家自然科学基金(20476030)。

语种：中文

中文关键词：催化裂解;复杂反应体系;分子尺度;原料性质;蒙特卡罗模拟

外文关键词：ABS resins;Aromatic hydrocarbons;Association reactions;Catalytic cracking;Cracking (chemical);Feedstocks;Free radical polymerization;Hydrocarbons;Hydrogen;Mathematical models;Microwave antennas;Molecules;Monte Carlo methods;Numerical analysis;Organic compounds;Piles;Raw materials;Resins;Sulfur

摘要：以工业实测数据为基础,运用结构导向集总方法构造分子,对催化裂解原料油进行了分子尺度上的蒙特卡罗模拟。结果表明,Monte Carlo方法可以在分子尺度上实现对催化裂解原料很好的模拟。两种工况下原料的平均分子量、饱和烃、芳烃、胶质沥青、碳、氢、硫、氮含量等性质的计算值与实际值吻合,且由此产生的分子矩阵将为后续反应网络的建立打下基础。
Based on the regular analytical data of the plant, the feedstocks of Deep Catalytic Cracking (DCC) on a molecular scale were simulated by the Monte Carlo method combined with Structural Oriented Lumping. The results show that Monte Carlo method can simulate the characters of the DCC feedstock on a molecular scale very well, and the predicted values of feedstock properties such as average molecular weight, saturated hydrocarbon content, aromatic content, resin content, asphaltene content, carbon content, hydrogen content, sulfur content and nitrogen content are in good agreement with the plant data during two operation states. Moreover, the molecular matrices formed in the process of Monte Carlo Simulation lay a foundation for modeling the reaction kinetics of DCC on a molecular scale.