Abstract: Kinetics of complex reaction systems such as DCC-Ⅰ on molecular scale were simulated by the method which combined Monte Carlo simulation and Structural Oriented Lumping, 75 reaction rules including the reactions of paraffins, olefins, naphthenics and aromatics were made to build the reaction networks of complex reaction system DCC-Ⅰ. For the sake of comparing the simulation result data,the Joback Group Contribution method was used to divide the product molecules to gas, liquid petroleum gas(LPG), gasoline, light cycle oil(LCO), heavy cycle oil(HCO) and coke. The results showed that the relationship of products yields with the extent of reaction was reasonable.The yields and properties of major products, propylene and gasoline, to an optimized extent of reaction gave good agreement with the plant data, which showed that the reaction rules and the reaction network could reflect the characters of DCC-Ⅰ very well.

Key words:

反应网络, Monte Carlo模拟, 催化裂解, 复杂反应体系, 反应动力学, 分子尺度

摘要： 以Monte Carlo模拟和结构导向集总相结合的方法对复杂反应体系DCC-Ⅰ系统的反应动力学进行了模拟，建立了包括75条反应规则的DCC-Ⅰ的反应网络.模拟结果表明各种产物的产率随反应深度的变化趋势是合理的，主要产物丙烯和汽油在最佳反应深度时的产率和产品性质能够很好地和标定数据拟合,建立的模型能够很好地反映出催化裂解的反应特性.

关键词:

反应网络, Monte Carlo模拟, 催化裂解, 复杂反应体系, 反应动力学, 分子尺度