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

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

doi:10.1007/s10118-024-3079-7

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

RESEARCH ARTICLE | Updated：2024-04-12

- Dielectric Constant Calculation of Poly(vinylidene fluoride) Based on Finite Field and Density Functional Theory
- Chinese Journal of Polymer Science Vol. 42, Issue 5, Pages: 655-662(2024)
- Affiliations：
  
  a.College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen 518055, China
  b.Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences, Chengdu 610041, China
- Author bio：
  
  czzhu@szu.edu.cn (C.Z.Z.)
  wangml@szu.edu.cn (M.L.W.)
- Funds：
- DOI：10.1007/s10118-024-3079-7
  CLC：
- Received：23 October 2023，
  
  Revised：2023-11-27，
  
  Accepted：08 December 2023，
  
  Online First：26 January 2024，
  
  Published：01 May 2024
- Accepted：
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Lin, Y. Z.; Feng, L. K.; Li, Y. D.; Chang, C. F.; Zhu, C. Z.; Wang, M. L.; Xu, J. Dielectric constant calculation of poly(vinylidene fluoride) based on finite field and density functional theory. Chinese J. Polym. Sci. 2024, 42, 655–662

Yong-Zhi Lin, Lu-Kun Feng, Ya-Dong Li, et al. Dielectric Constant Calculation of Poly(vinylidene fluoride) Based on Finite Field and Density Functional Theory[J]. Chinese Journal of Polymer Science, 2024, 42(5): 655-662.
Lin, Y. Z.; Feng, L. K.; Li, Y. D.; Chang, C. F.; Zhu, C. Z.; Wang, M. L.; Xu, J. Dielectric constant calculation of poly(vinylidene fluoride) based on finite field and density functional theory. Chinese J. Polym. Sci. 2024, 42, 655–662 DOI： 10.1007/s10118-024-3079-7.

Yong-Zhi Lin, Lu-Kun Feng, Ya-Dong Li, et al. Dielectric Constant Calculation of Poly(vinylidene fluoride) Based on Finite Field and Density Functional Theory[J]. Chinese Journal of Polymer Science, 2024, 42(5): 655-662. DOI： 10.1007/s10118-024-3079-7.

摘要

The study introduces a method combining density functional theory and finite field method to estimate dielectric properties of polymers. It accurately predicts constants for polyethylene and polytetrafluoroethylene

and investigates the impact of conformation variations in polyvinylidene fluoride on its dielectric constant

providing insights for material design and advancing materials science.

Abstract

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 of

- and

-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

Keywords

references

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