Dielectric Constant Calculation of Poly(vinylidene fluoride)Based on Finite Field and Density Functional Theory  

作　　者：Yong-Zhi Lin Lu-Kun Feng Ya-Dong Li Chao-Fan Chang Cai-Zhen Zhu Ming-Liang Wang Jian Xu 

机构地区：[1]College of Chemistry and Environmental Engineering,Shenzhen University,Shenzhen,518055,China [2]Chengdu Institute of Organic Chemistry,Chinese Academy of Sciences,Chengdu,610041,China

出　　处：《Chinese Journal of Polymer Science》2024年第5期655-662,I0009,共9页高分子科学（英文版）

基　　金：This work was financially supported by the Project of Shenzhen Science and Technology(Nos.JCYJ20210324095210028 and JSGGZD20220822095201003);the National Natural Science Foundation of China(No.U21A2087).

摘　　要：In this study,we proposed a novel method that integrates density functional theory(DFT)with the finite field method to accurately estimate the polarizability and dielectric constant of polymers.Our approach effectively accounts for the influence of electronic and geometric conformation changed on the dielectric constant.We validated our method using polyethylene(PE)and polytetrafluoroethylene(PTFE)as benchmark materials,and found that it reliably predicted their dielectric constants.Furthermore,we explored the impact of conformation variations in poly(vinylidene fluoride)(PVDF)on its dielectric constant and polarizability.The resulting dielectric constants ofα-andγ-PVDF(3.0)showed excellent agreement with crystalline PVDF in experiments.Our findings illuminate the relationship between PVDF’s structural properties and its electrical behavior,offering valuable insights for material design and applications.

关 键 词：Dielectric constant PVDF Finite field DFT 

分 类 号：TQ317[化学工程—高聚物工业] O641.1[理学—物理化学]