聚偏氟乙烯聚合物热导率的分子动力学研究  

Molecular Dynamics Study on the Thermal Conductivity of PVDF Polymer

作　　者：高彦文 巩亮[1] 朱传勇 GAO Yanwen;GONG Liang;ZHU Chuanyong(College of New Energy,China University of Petroleum(East China),Qingdao 266580,China)

机构地区：[1]中国石油大学(华东)新能源学院,青岛266580

出　　处：《工程热物理学报》2024年第11期3457-3464,共8页Journal of Engineering Thermophysics

基　　金：国家自然科学基金资助项目(No.52006243)。

摘　　要：聚偏氟乙烯(Poly(vinylidene fluoride),PVDF)材料在热界面材料以及海水淡化蒸馏膜等领域有着广泛的应用,对其热导率开展研究具有重要意义。本文采用平衡态分子动力学方法研究了不同聚合度和不同温度下PVDF材料的热导率,证明了随着温度的增加和材料聚合度的增加,PVDF的整体热导率均呈现增加趋势。此外,对其整体热导率的分解研究表明,在一定温度下λC和λB分别仅与分子的回转半径的倒数及宏观密度有关,且呈现线性关系;当PVDF分子的回转半径较大时,λ_(NB)与回转半径呈近似线性关系。基于大量的数值模拟结果,本文分别提出了λ_(C),λ_(B),λ_(NB)以及材料整体热导率的关联式。上述研究对于PVDF材料的设计及应用具有重要的指导价值。Poly(vinylidene fluoride)(PVDF)is widely used in many fields,such as thermal interface materials and membrane distillation membranes;therefore,modeling its thermal conductivity is of great importance.In this study,equilibrium molecular dynamics simulations were used to calculate the thermal conductivity of PVDF at different degrees of polymerization and temperatures.The results revealed that as the temperature and degree of polymerization increase,the overall thermal conductivity of PVDF increases.Moreover,at certain temperatures,λ_(C)andλ_(B)were found to be linearly related to the reciprocal of the molecular gyration radius and macroscopic density,respectively.Additionally,when the molecular gyration radius of PVDF is large,λ_(NB)shows an approximately linear relationship with the gyration radius.Finally,correlations for predictingλ_(C),λ_(B),λ_(NB),and the overall thermal conductivity of the material were proposed based on extensive numerical results.The findings of this study have significant implications for the development and design of PVDF materials.

关 键 词：聚偏氟乙烯 聚合物 热导率 分子动力学 

分 类 号：TK123[动力工程及工程热物理—工程热物理]