文献类型：期刊文献

中文题名：苯乙烯-丙烯腈多分散体系的Monte Carlo模拟

英文题名：Monte Carlo Simulation of Styrene-Acrylonitrile Polydisperse Systems

作者：徐燕红[1];王为初[1];丛梅[1];刘纪昌[1,2];赵基钢[1,2]

机构：[1]华东理工大学化工学院绿色能源化工国际联合研究中心,上海200237;[2]石河子大学化学化工学院新疆兵团化工绿色过程重点实验室,新疆石河子832003

年份：2025

卷号：41

期号：6

起止页码：1485

中文期刊名：石油学报(石油加工)

外文期刊名：Acta Petrolei Sinica(Petroleum Processing Section)

收录：;EI(收录号：20260219875097);北大核心:【北大核心2023】；

基金：第七师石河子大学科技创新专项项目(QS2022001)基金资助。

语种：中文

中文关键词：聚合物多元醇;Monte Carlo方法;二元共聚;多链模拟;分批进料

外文关键词：polymer polyols;Monte Carlo method;binary copolymer;multi-chain simulation;batch feeding

摘要：基于苯乙烯-丙烯腈共聚物组成及分子量分布的均匀性对其最终共聚产物的性质及应用具有重要意义,建立二元共聚多链生长模型,采用Monte Carlo方法对苯乙烯-丙烯腈共聚多链合成过程进行模拟,分析了苯乙烯/丙烯腈质量比、引发剂摩尔分数对共聚物组成和分子量分布的影响,并模拟了分批进料对改善共聚产物组成均匀性的作用。结果表明:苯乙烯/丙烯腈质量比越大,共聚产物的分子量分布均匀性越好,当苯乙烯/丙烯腈质量比为70/30和69/31时,产物组成均匀性表现最佳;引发剂摩尔分数越低,共聚产物的组成均匀性越好,但其分子量分布均匀性越差;通过分批进料可以调整体系反应物浓度,改善共聚产物组成和分子量分布均匀性,丙烯腈平均结合率的变化幅度在分批进料质量分数为3%时达到最小值(0.04%),共聚产物分子量分散度在分批进料质量分数为10%时达到最小值(1.189)。研究成果为改进共聚产物的组成与调控提供了理论依据和技术参考。
The uniformity of composition and molecular weight distribution in styrene-acrylonitrile(SAN)copolymers significantly influences their final properties and applications.On this basis,a binary copolymer multi-chain growth model was developed,and Monte Carlo simulations were employed to investigate the SAN copolymerization process.The effects of the styrene/acrylonitrile(St/AN)mass ratio and initiator molar fraction on copolymer composition and molecular weight were systematically analyzed,and a simulation was performed on the impact of batch feeding on improving copolymer uniformity.Results indicate that a higher monomer ratio corresponds to the more uniform molecular weight of copolymers.The optimal composition homogeneity was observed at St/AN mass ratios of 70/30 and 69/31.The lower the initiator molar fraction,the better the composition uniformity of the copolymeric products,and the less uniform the molecular weight of the products.Batch feeding regulates reactant concentrations,simultaneously optimizing both composition and molecular weight uniformity.The minimum variation in the average acrylonitrile incorporation rate(0.04%)occurs at 3%batch feeding,while the lowest polymer dispersity index(1.189)is achieved at 10%.These findings provide theoretical insights and technical references for improving the composition and regulation of copolymeric products.