Molecular simulation of humidity effect on diffusion of oxygen in ethylene-vinyl alcohol copolymer
Author(s): TAO Changgui, WANG Jia, ZHOU Jian
Pages: 70-73
Year: 2009 Issue: 4
Journal: Journal of Nanjing University of Chemical Technolo
Keyword: molecular simulation; oxygen diffusion; copolymer; molecular dynamics;
Abstract: Molecular dynamics(MD) and grand canonical Monte Carlo(GCMC) simulations were combined to investigate the humidity effect on the glass transition temperature,and the oxygen diffusion behavior in ethylene-vinyl alcohol copolymer(EVOH).Results showed that the glass transition temperature of EVOH under the relative humidity of 100% was lower 80～100 K than that under the dry condition.The diffusion coefficient of oxygen in EVOH increased with the increase of relative humidity.It indicated that for food reservation application of EVOH,it was necessary to keep dry condition.
Pages: 70-73
Year: 2009 Issue: 4
Journal: Journal of Nanjing University of Chemical Technolo
Keyword: molecular simulation; oxygen diffusion; copolymer; molecular dynamics;
Abstract: Molecular dynamics(MD) and grand canonical Monte Carlo(GCMC) simulations were combined to investigate the humidity effect on the glass transition temperature,and the oxygen diffusion behavior in ethylene-vinyl alcohol copolymer(EVOH).Results showed that the glass transition temperature of EVOH under the relative humidity of 100% was lower 80～100 K than that under the dry condition.The diffusion coefficient of oxygen in EVOH increased with the increase of relative humidity.It indicated that for food reservation application of EVOH,it was necessary to keep dry condition.
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