中文摘要：

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。

英文摘要：

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 simulation results for product yields and gasoline composition can give good agreement with the industrial data. The simulation accuracy for the feedstock properties and reaction results is enhanced with the increase of the numbers of the virtual molecules, and the model has good prediction and extrapolation performance.