Abstract: A molecular kinetic model for catalytic pyrolysis process of FCC gasoline in a pulsating reactionchromatograph equipment was developed by the structureoriented lumping (SOL)method combined with Monte Carlo (MC)simulationSOL was applied here to describe the structure of hydrocarbons and establish reaction networkSeven structure vectors were designed to construct the hydrocarbon molecules that existed in gasolineNinetytwo kinds of hydrocarbons covering most in FCC gasoline were generated as fundamental molecules and 2000 molecules were drawn out as a whole to represent the composition of FCC gasoline from those 92 kinds whose numbers were determined by mole fractionsBy integral calculating each molecule reaction probability using the MC method, the product distribution could be obtainedEleven typical hydrocarbons involved basically in pyrolysis reactions were chosen as model compoundsThe rules of their reactions were studied, and a reaction framework was established and reaction rate constants were calculated on the basis of such rulesThe results showed that the simulation method of combining SOL and MC for constructing molecular kinetic model was advisableThe simulated product yields fitted well with the experimental resultsRelative errors of most product yields were less than 10%This model also had an ability to predict product yields when prolonging the reaction time.

Key words: catalytic pyrolysis, structure-oriented lumping, molecular level, model compounds, kinetic model

摘要：  利用结构导向集总模型构造烃分子和编制反应网络，并结合Monte Carlo模拟方法，建立了催化裂化（FCC）汽油催化裂解反应的分子尺度动力学模型。结构导向集总模型选用7个分子结构片段表示催化汽油中的分子，生成2000个共计92种烃类分子代表催化汽油原料组成。模型选取催化汽油中含量较多的11种单体烃作为模型化合物研究其催化裂解反应行为，并以此为依据制定反应规则，求取模型所需反应速率常数。模拟结果表明，应用结构导向集总模型和Monte Carlo模拟方法进行催化裂解分子尺度动力学建模是可行的，能对多种反应产物的产率进行预测。模拟值和实验结果符合良好，相对误差基本在10%以内。模型对延长反应时间后的产品收率有一定的预测能力。

关键词: 催化裂解, 结构导向集总, 分子尺度, 模型化合物, 动力学模型