A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation

IF 1.8 4区工程技术 Q3 POLYMER SCIENCE

Macromolecular Theory and Simulations Pub Date : 2023-06-01 DOI:10.1002/mats.202300018

Tomás Romero Pietrafesa, Adriana Brandolin, Claudia Sarmoria, Mariano Asteasuain

{"title":"A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation","authors":"Tomás Romero Pietrafesa, Adriana Brandolin, Claudia Sarmoria, Mariano Asteasuain","doi":"10.1002/mats.202300018","DOIUrl":null,"url":null,"abstract":"<p>A Monte Carlo model is employed to investigate the grafting of maleic anhydride onto polypropylene using a peroxide initiator. The study aimed to develop a comprehensive model that considered a very detailed kinetic mechanism, including chain transfer to polymer, homopolymerization as well as several copolymer reactions. The relative importance of these reactions is evaluated using a sensitivity analysis, which identified homopolymerization, <i>β</i>-scission, chain grafting, and termination by disproportionation as the most influential reactions. The kinetic constants of these reactions are tuned to fit reported experimental data using the Surface Response Method. The model considers a pseudo-homogeneous reaction medium and predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. Furthermore, model simulations provided useful information about the impact of initial concentrations of reactants and reaction time on the molecular properties of the grafted polymer.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"32 5","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecular Theory and Simulations","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mats.202300018","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}

引用次数: 0

Abstract

A Monte Carlo model is employed to investigate the grafting of maleic anhydride onto polypropylene using a peroxide initiator. The study aimed to develop a comprehensive model that considered a very detailed kinetic mechanism, including chain transfer to polymer, homopolymerization as well as several copolymer reactions. The relative importance of these reactions is evaluated using a sensitivity analysis, which identified homopolymerization, β-scission, chain grafting, and termination by disproportionation as the most influential reactions. The kinetic constants of these reactions are tuned to fit reported experimental data using the Surface Response Method. The model considers a pseudo-homogeneous reaction medium and predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. Furthermore, model simulations provided useful information about the impact of initial concentrations of reactants and reaction time on the molecular properties of the grafted polymer.

Abstract Image

查看原文本刊更多论文

马来酸酐接枝聚丙烯的综合蒙特卡罗模型及实验验证

采用蒙特卡罗模型研究了过氧化氢引发剂在聚丙烯上接枝马来酸酐的反应。该研究旨在建立一个综合模型，考虑非常详细的动力学机制，包括链转移到聚合物，均聚以及几种共聚物反应。这些反应的相对重要性是通过敏感性分析来评估的，其中均聚、β-裂解、链接枝和歧化终止反应是最具影响力的反应。这些反应的动力学常数调整，以符合报道的实验数据，使用表面响应方法。该模型考虑伪均相反应介质，预测平均分子量、接枝度、分子量分布和接枝分布。此外，模型模拟提供了有关初始反应物浓度和反应时间对接枝聚合物分子性质影响的有用信息。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Macromolecular Theory and Simulations 工程技术-高分子科学

CiteScore

3.00

自引率

14.30%

发文量

审稿时长

2 months

期刊介绍： Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.