Abstract
In this study,we proposed a novel method that integrates density functional theory(DFT)with the finite field method to accurately es-timate the polarizability and dielectric constant of polymers.Our approach effectively accounts for the influence of electronic and geometric con-formation changed on the dielectric constant.We validated our method using polyethylene(PE)and polytetrafluoroethylene(PTFE)as bench-mark 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 of α-and γ-PVDF(3.0)showed ex-cellent 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.
基金项目
Project of Shenzhen Science and Technology(JCYJ20210324095210028)
Project of Shenzhen Science and Technology(JSGGZD20220822095201003)
国家自然科学基金(U21A2087)
维普
万方数据