基于结构导向集总的FCC汽油催化裂解分子尺度动力学模型

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。

Molecular kinetic model for catalytic pyrolysis of FCC gasoline by structure-oriented lumping

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.