Density Functional Theory Simulation of PVDF Transition in Electric Field Polarization

DOI

10.2991/mmsta-19.2019.5How to use a DOI?

Keywords

DFT; PVDF; polarization

Abstract

The molecular model of PVDF is established by the calculation method of density functional theory(DFT). A process of applying an electric field of different magnitude to PVDF to cause a phase transition was simulated. The transformation of the molecular chain of PVDF molecules under the electric field strength below 0.05Ha was studied in detail. It is found that the main role in the transformation process is the transformation of the carbon skeleton. Then we calculated the dipole moment and average molecular polarizability of the PVDF molecular chain under different structures. The results showed the dipole moment increases from 7.6Debye to 9.9Debye with the structure of α PVDF to β PVDF, the mean polarizability also increased from 39.5 to 40.3.These calculations provide theoretical calculations for the study of PVDF and demonstrate the effect of electric field polarization on the production of β PVDF.

Copyright

© 2019, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Yan Li
AU  - Xu Ma
AU  - Yanhong Ding
AU  - Xudong Li
AU  - Zisheng Li
PY  - 2019/12
DA  - 2019/12
TI  - Density Functional Theory Simulation of PVDF Transition in Electric Field Polarization
BT  - Proceedings of the 2019 2nd International Conference on Mathematics, Modeling and Simulation Technologies and Applications (MMSTA 2019)
PB  - Atlantis Press
SP  - 21
EP  - 25
SN  - 2352-538X
UR  - https://doi.org/10.2991/mmsta-19.2019.5
DO  - 10.2991/mmsta-19.2019.5
ID  - Li2019/12
ER  -