基于Monte Carlo方法的聚苯硫醚聚合反应动力学建模  

Kinetic modeling of polyphenylene sulfide polymerization reaction based on Monte Carlo method

作　　者：文帅 王德坤 孙伟振[1] 赵玲[1,2] WEN Shuai;WANG Dekun;SUN Weizhen;ZHAO Ling(State Key Laboratory of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;School of Chemistry&Chemical Engineering,Xinjiang University,Urumqi 830046,Xinjiang,China)

机构地区：[1]华东理工大学化学工程联合国家重点实验室,上海200237 [2]新疆大学化学化工学院,新疆乌鲁木齐830046

出　　处：《化工学报》2019年第10期3976-3984,共9页CIESC Journal

基　　金：国家自然科学基金项目(91434108);新疆维吾尔自治区重点研发任务项目(2018B02016-1)

摘　　要：根据聚苯硫醚(PPS)聚合机理及过程分析并通过合理假设,提出了基于MonteCarlo方法的PPS聚合反应动力学模型。利用文献数据对模型参数进行了拟合回归,结果表明动力学模型计算值与相应的实验数据符合良好,并且模型外推预测与相同条件的实验接近,两者偏差小于2%;通过模型对反应物配比的影响进行模拟计算,结果与文献值相符合。最后,通过建立工业PPS聚合反应器模型对工业生产过程进行了模拟计算,结果表明PPS生产过程宜采用多釜串联的方式。相关研究结果可对PPS聚合反应动力学建模和工业过程的设计和优化提供理论依据。Based on the polymerization mechanism and process analysis of polyphenylene sulfide (PPS) and reasonable assumptions,a kinetic model of PPS polymerization based on Monte Carlo method was proposed.The fitting regression of the model parameters was performed through literature data,and the results show that the calculated value based on the kinetic model is in good agreement with the corresponding experimental data,and the extrapolation prediction based on the model is consistent with experiments,with the deviation less than 2%.The effect of the reactants ratio on the polymerization reaction was calculated based on kinetic model,and the results is in accordance with the literature value.Finally,by establishing the reactor model of industrial PPS polymerization, the industrial production process was simulated,and the results show that the tanks-in-series mode should be adopted for this process.The relevant results in this work will provide theoretical basis to the kinetic modeling of PPS polymerization reaction and the design and optimization of industrial PPS production.

关 键 词：聚苯硫醚 MONTECARLO 动力学建模 聚合反应 

分 类 号：TQ316.3[化学工程—高聚物工业]