催化裂解过程分子尺度反应动力学模型研究.pdf

第 22 卷第 6 期 高 校 化 学 工 程 学 报 No.6 Vol.22 2008 年 12 月 Journal of Chemical Engineering of Chinese Universities Dec. 2008 文章编号：1003-9015(2008)06-0927-08 催化裂解过程分子尺度反应动力学模型研究 欧阳福生, 王 磊, 王 胜, 江洪波, 翁惠新 (华东理工大学 石油加工研究所, 上海 200237) 摘 要：以工业数据为基础，运用结构导向集总方法来构造烃分子，对催化裂解原料油进行了分子尺度上的Monte Carlo 模拟。在深入研究催化裂解反应机理的基础上，以原料油模拟产生的分子矩阵作为反应物分子，将结构导向集总方法 与Monte Carlo 方法相结合,建立了催化裂解过程分子尺度的反应动力学模型。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较好的模拟，产品产率和汽油组成与实际值能较好地拟合。且随着虚拟分子数的增加，对 原料油性质和反应结果的模拟计算精度提高；模型具有较好的适应性和外推性。 关键词：催化裂解；复杂反应体系；分子尺度；动力学模型；Monte Carlo 模拟 中图分类号：TE624.41 ；TQ018 文献标识码：A Molecular Reaction Kinetics Model for Deep Catalytic Cracking OUYANG Fu-sheng, WANG Lei, WANG Sheng, JIANG Hong-bo, WENG Hui-xin (Petroleum Processing Research Center, East China University of Science and Technology, Shanghai 200237, China) Abstract: Based on the regular analytical data from the industrial unit, hydrocarbon molecules were constructed by Structural Oriented Lumping; the feedstock of Deep Catalytic Cracking (DCC) was transformed to a matrix containing 1000 to 10000 molecules, and the molecules properties, such as average molecular weight and the content of C, H, S, N, saturated hydrocarbon, aromatic hydrocarbon, resin and asphaltene, were simulated by Monte Carlo method. Based on the reaction mechanism of DCC and the molecular matrix produced by feedstock simulation as reactants, a molecular kinetics model for DCC was established by means of Monte Carlo simulation combined with structural oriented lumping. The results show that Monte Carlo method can simulate the characters of the DCC feedstock on molecular scale very well and the