Molecular Simulation Study the Degree of Polymerization Effect on the Diffusion Processes for PVDC Membrane

Rong-hou XIA, Yan-feng GUO

Abstract


A molecular simulation was conducted with the aid of Materials Studio (MS6.0) software at different degree of polymerization of PVDC copolymer membrane to study the diffusion processes of oxygen gas molecules. The mean square displacement, the movement trajectory of an oxygen gas molecule and free volume at different degree of polymerization in PVDC membrane are obtained, respectively. Results showed that the diffusion coefficient of oxygen and free volume of cell in PVDC membrane decreased with the increase of the degree of polymerization. The movement trajectory of an oxygen gas molecule in PVDC membrane showed that small molecule diffuse characteristic in accord with hopping mechanism in cavity of PVDC membrane.

Keywords


PVDC membrane, Degree of polymerization, Mean square displacement, Movement trajectory, Free volume


DOI
10.12783/dteees/seeie2016/4674

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