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

Your Location：

Home >

Browse articles >

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
- Dielectric Constant Calculation of Poly(vinylidene fluoride) Based on Finite Field and Density Functional Theory
- 高分子科学（英文版） 2024年42卷第5期页码：655-662
- 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：
  
  This work was financially supported by the Project of Shenzhen Science and Technology (Nos. JCYJ20210324095210028 and JSGGZD20220822095201003) and the National Natural Science Foundation of China (No. U21A2087).
- DOI：10.1007/s10118-024-3079-7
  中图分类号：
- 纸质出版日期：2024-5-1，
  
  网络出版日期：2024-1-26，
  
  收稿日期：2023-10-23，
  
  修回日期：2023-11-27，
  
  录用日期：2023-12-8
Scan for full text
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

Dielectric constantPVDFFinite fieldDFT

references

Feng, Q. K.; Zhong, S. L.; Pei, J. Y.; Zhao, Y.; Zhang, D. L.; Liu, D. F.; Zhang, Y. X.; Dang, Z. M. Recent progress and future prospects on all-organic polymer dielectrics for energy storage capacitors.Chem. Rev.2022, 122, 3820−3878..

Tang, Z.; Chang, C.; Bao, F.; Tian, L.; Liu, H.; Wang, M.; Zhu, C.; Xu, J. Feasibility of predicting static dielectric constants of polymer materials: a density functional theory method.Polymers2021, 13, 284..

Lei, H.; Li, X.; Wang, J.; Song, Y.; Tian, G.; Huang, M.; Wu, D. DFT and molecular dynamic simulation for the dielectric property analysis of polyimides.Chem. Phys. Lett.2022, 786, 139131..

Karasawa, N.; Goddard, W. A., III. Dielectric properties of poly(vinylidene fluoride) from moleculardynamics simulations.Macromolecules1995, 28, 6765−6772..

Paramonova, E. V.; Filippov, S. V.; Gevorkyan, V. E.; Avakyan, L. A.; Meng, X. J.; Tian, B. B.; Wang, J. L.; Bystrov, V. S. Polarization switching in ultrathin polyvinylidene fluoride homopolymer ferroelectric films.Ferroelectrics2017, 509, 143−157..

Hu, T.; Hu, B.; Yan, Y. The predicted dielectric constant of an amorphous PVDF changing with temperature by molecular dynamics simulations.Int. J. Electrochem. Sci.2018, 13, 10088−10100..

Bo, R.; Liu, J.; Wang, C.; Wang, Y.; He, P.; Han, Z. Molecular dynamics simulation on structure and dielectric permittivity of BaTiO3/PVDF composites.Adv. Polym. Technol.2021, 2021, 9019580..

Wang, X.; Zhao, T.; Yi, X.; Zou, L.; Zhang, L. InMolecular dynamics simulation of electrical properties and surface binding energy of PVDF/ BNNS composites based on ReaxFF, 22ndInternational Symposium on High Voltage Engineering (ISH 2021), 21-26 Nov. 2021 ; pp. 1255−1260..

Williams, G. R. J. Finite field calculations of molecular polarizability and hyperpolarizabilities for organic π-electron systems.J. Mol. Struct.1987, 151, 215−222..

Kurtz, H. A.; Dudis, D. S., Quantum Mechanical Methods for Predicting Nonlinear Optical Properties. InReviews in Computational Chemistry, Wiley-VCH, Inc.: New York, 1998 ; pp. 241−279..

Sachdeva, P. K.; Gupta, S.; Bera, C. Anisotropy in dielectric properties of polyvinylidene fluoride.AIP Conference Proceedings2020, 2265, 030379..

Hait, D.; Head-Gordon, M. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry.Phys. Chem. Chem. Phys.2018, 20, 19800−19810..

Li, J.; Meng, Q.; Li, W.; Zhang, Z. Influence of crystalline properties on the dielectric and energy storage properties of poly(vinylidene fluoride).J. Appl. Polym. Sci.2011, 122, 1659−1668..

Lovinger, A. J. Ferroelectric polymers.Science1983, 220, 1115−1121..

Xia, W.; Zhang, Z. PVDF-based dielectric polymers and their applications in electronic materials.IET Nanodielectrics2018, 1, 17−31..

Zhu, L.; Wang, Q. Novel ferroelectric polymers for high energy density and low loss dielectrics.Macromolecules2012, 45, 2937−2954..

Bystrov, V. S. Molecular modeling and molecular dynamics simulation of the polarization switching phenomenain the ferroelectric polymers PVDF at the nanoscale.Physica B2014, 432, 21−25..

Ruan, L.; Yao, X.; Chang, Y.; Zhou, L.; Qin, G.; Zhang, X. Properties and applications of the βphase poly(vinylidene fluoride).Polymers2018, 10, 228..

Itoh, A.; Takahashi, Y.; Furukawa, T.; Yajima, H. Solid-state calculations of poly(vinylidene fluoride) using the hybrid DFT method: spontaneous polarization of polymorphs.Polym. J.2014, 46, 207−211..

Dennington, R.; Keith, T. A.; Millam, J. M. GaussView, Version 6.Semichem Inc., Shawnee Mission, KS, 2016 ..

Chelakara Satyanarayana, K.; Bolton, K. Molecular dynamics simulations of α- to β-poly(vinylidene fluoride) phase change by stretching and poling.Polymer2012, 53, 2927−2934..

Ramos, M. M. D.; Correia, H. M. G.; Lanceros-Méndez, S. Atomistic modelling of processes involved in poling of PVDF.Comput. Mater. Sci.2005, 33, 230−236..

Dang, Z. M.; Yan, W. T.; Xu, H. P. Novel high-dielectric-permittivity poly(vinylidene fluoride)/polypropylene blend composites: the influence of the poly(vinylidene fluoride) concentration and compatibilizer.J. Appl. Polym. Sci.2007, 105, 3649−3655..

Cao, J. P.; Zhao, J.; Zhao, X.; You, F.; Yu, H.; Hu, G. H.; Dang, Z. M. High thermal conductivity and high electrical resistivity of poly(vinylidene fluoride)/polystyrene blends by controlling the localization of hybrid fillers.Compos. Sci. Technol.2013, 89, 142−148..

Lin, X.; Fan, L. L.; Zhao, J.; Dang, Z. M.; Ren, D. Y. Effect of the compatibility on dielectric performance and breakdown strength of poly(vinylidene fluoride)/low-density polyethylene blends.J. Appl. Polym. Sci. 2015, 132..

Jensen, F.Introduction to computational chemistry. John wiley& sons: 2017 ..

Blythe, A. R.; Bloor, D.Electrical Properties of Polymers. Cambridge University Press: New York, NY, USA, 2005 ..

Tomasi, J.; Mennucci, B.; Cammi, R. Quantum mechanical continuum solvation models.Chem. Rev.2005, 105, 2999−3094..

Scalmani, G.; Frisch, M. J. Continuous surface charge polarizable continuum models of solvation. I. General formalism.J. Chem. Phys.2010, 132, 114110..

Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.Gaussian 16 Rev. B.01, Wallingford, CT, 2016 ..

Barone, V.; Adamo, C.; Lelj, F. Conformational behavior of gaseous glycine by a density functional approach.J. Chem. Phys.1995, 102, 364−370..

Foresman, J.; Frisch, A. InExploring chemistry with electronic structure methods. 2ndEd.; Gaussian Inc.: Pittsburgh, PA, 1996 ..

Huan, T. D.; Ramprasad, R. Polymer structure prediction from first principles.J. Phys. Chem. Lett.2020, 11, 5823−5829..

Zhu, Q.; Sharma, V.; Oganov, A. R.; Ramprasad, R. Predicting polymeric crystal structures by evolutionary algorithms.J. Chem. Phys.2014, 141, 154102..

Schrodinger, LLC, The PyMOL Molecular Graphics System, Version 2.0.7. 2015 .

Lu, T.; Chen, F. Multiwfn: a multifunctional wavefunction analyzer.J. Comput. Chem.2012, 33, 580−592..

Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual molecular dynamics.J. Mol. Graph.1996, 14, 33−38..

Sekino, H.; Bartlett, R. J. Molecular hyperpolarizabilities.J. Chem. Phys.1993, 98, 3022−3037..

Svorčík, V.; Ekrt, O.; Rybka, V.; Lipták, J.; Hnatowicz, V. Permittivity of polyethylene and polyethyleneterephtalate.J. Mater. Sci. Lett.2000, 19, 1843−1845..

Brandrup, J.; Immergut, E. H.; Grulke, E. A.; Abe, A.; Bloch, D. R.Polymer handbook. Wiley New York: 1999 ..

Koizumi, N.; Yano, S.; Tsuji, F. Dielectric properties of polytetrafluoroethylene and tetrafluoroethylene-hexafluoropropylene copolymer.J. Polym. Sci., Part C: Polym. Symp.1968, 23, 499−508..

Bicerano, J.Prediction of polymer properties. Marcel Dekker New York: 2002 ..

More>

浏览量

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Construction of Aniline Trimer Based Conjugated Polymers through Schiff Base Reaction and Their Use as Feedstock for Infrared Stealth Coatings

Highly Transparent and Adhesive Poly(vinylidene difluoride) Films for Self-Powered Piezoelectric Touch Sensors

Dipolar Glass Polymers for Capacitive Energy Storage at Room Temperatures and Elevated Temperatures