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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. Keywords—DFT; PVDF; polarization

Density Functional Theory Simulation of PVDF Transition in Electric Field Polarization