甲基丙烯酸甲酯-丙烯酸丁酯共聚物的分子动力学模拟  

Molecular Dynamics Simulation of Methyl Methacrylate-Butyl Acrylate Copolymer

作　　者：周建华 李楠 李红 陈潇雨 刘秀青 牛转丽 ZHOU Jianhua;LI Nan;LI Hong;CHEN Xiaoyu;LIU Xiuqing;NIU Zhuanli(College of Bioresources Chemical and Materials Engineering,Shaanxi University of Science&Technology,Xi'an 710021,China;National Demonstration Center for Experimental Light Chemistry Engineering Education,ShaanxiUniversity of Science&Technology,Xi'an 710021,China)

机构地区：[1]陕西科技大学轻工科学与工程学院,陕西西安710021 [2]陕西科技大学轻化工程国家级实验教学示范中心,陕西西安710021

出　　处：《皮革科学与工程》2023年第3期7-11,共5页Leather Science and Engineering

基　　金：国家自然科学基金(21978162);咸阳市重点研发计划(2021ZDYF-GY-0037);西安市科学技术局资助的2022年高校院所科技人员服务企业项目。

摘　　要：采用分子动力学模拟方法,建立了甲基丙烯酸甲酯(MMA)-丙烯酸丁酯(BA)共聚物体系模型,预测了单体配比对MMA-BA共聚物的玻璃化转变温度(Tg)和力学性能的影响。结果表明,随着MMA和BA物质的量比增大,MMA-BA共聚物的Tg升高,与Fox方程计算的Tg变化趋势一致;MMA-BA共聚物的杨氏模量、剪切模量和体积模量随着MMA和BA物质的量比的增大而增加,且与实验测试的MMA-BA共聚物膜的杨氏模量、剪切模量和体积模量的变化趋势一致。Using the molecular dynamics simulation,this paper established the model of methyl methacrylate(MMA)-butyl acrylate(BA)copolymer system,and predicted the effect of monomer ratio on the glass transition temperature(Tg)and mechanical properties of the MMA-BA copolymer.The results showed that the Tg of MMA-BA copolymer increased with the increasing molar ratio of MMA to BA,which is consistent with the variation trend of Tg calculated by the Fox equation.The Young's modulus,shear modulus and bulk modulus of the MMA-BA copolymer increased with the increasing molar ratio of MMA to BA,which is consistent with the variation trend of Young’s modulus,shear modulus and bulk modulus of the MMA-BA copolymer films tested experimentally.

关 键 词：分子动力学模拟 甲基丙烯酸甲酯 丙烯酸丁酯 共聚物 力学性能 玻璃化转变温度 

分 类 号：TQ317[化学工程—高聚物工业] O631[理学—高分子化学]