基于分子动力学方法研究乙烯-丁烯共聚物的传热性质  

Research on thermal transport properties of ethylene-butene copolymer based on molecular dynamics simulation

作　　者：刘振宇[1] 高建树 邵磊山 李静静[1] 蒋文军[1] 何慧[2] LIU Zhenyu;GAO Jianshu;SHAO Leishan;LI Jingjing;JIANG Wenjun;HE Hui(China Petroleum&Chemical Corporation Maoming Branch,Maoming 525000,China;School of Materials Science and Engineering,South China University of Technology,Guangzhou 510006,China)

机构地区：[1]中国石油化工股份有限公司茂名分公司,广东茂名525000 [2]华南理工大学材料科学与工程学院,广东广州510006

出　　处：《弹性体》2024年第2期32-36,共5页China Elastomerics

基　　金：国家重点研发计划项目(2019YFC1908204);广东省科技项目(2017B090907029)。

摘　　要：建立了乙烯α-丁烯共聚物的物理模型,采用分子动力学方法分析了不同丁烯含量和丁烯嵌段分布对乙烯-丁烯共聚物的传热性质。结果表明,选用聚合单体数为60的乙烯-丁烯分子链模型可有效地反映聚烯烃弹性体的真实性质且计算量适中。随着丁烯摩尔分数由20%增加至80%,共聚物的热导率由0.2783 W/(m·K)逐渐下降至0.1728 W/(m·K)。此外,随着丁烯嵌段数越大,共聚物由嵌段共聚更多地转变为无规共聚的形式,其热导率降低,声子振动态密度由高频分量逐渐地转变为低频分量。The physical model of ethylene-butene copolymer was established with different butene contents and butene block distribution based on molecular dynamics simulation.Results show that an ethylene-butene molecular chain of 60 monomers could be effective to reveal the intrinsic thermal transport properties of polyolefin elastomers with a moderate calculation.It is found that the thermal conductivity of copolymer decreases from 0.2783 W/(m·K)to 0.1728 W/(m·K)while the butene content is increased from 20 mol%to 80 mol%.In addition,as the number of butene blocks increases,the copolymer changes from block copolymerization to random copolymerization.Thermal conductivity is demonstrated to be suppressed as the butane block is increased,which is attributed to the transformation of high frequency component towards low frequency component in phonon vibrational density of state.

关 键 词：分子动力学 聚烯烃弹性体 热导率 声子振动态密度 

分 类 号：TQ325.14[化学工程—合成树脂塑料工业]