Molecular simulations of the uniaxial tension on PVDF:from a single molecular chain to an amorphous cell

【Author】

Fanlin Zeng;Yi Sun;Yizhi Liu;

【Abstract】

<正>Mechanical behaviors of a single molecular chain and an amorphous cuboid cell of Poly(vinylidene difluoride)(PVDF) under uniaxial tension were studied using the molecular simulations. The tensile energy,tensile force,structure deformation and fracture criterions were researched using a density functional theory (DFT) calculation for a single chain.An improved method is pro-

【Keywords】

PVDF;Molecular simulations of the uniaxial tension on PVDF;

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