Molecular Simulation of Oxygen Diffusion in Polymers

Oxygen diffusion in polymer membranes has great significances on the choice of packaging materials. In this work, molecular dynamics simulations and Grand canonical Monte Carlo were used to study the diffusion of oxygen in polymer membranes. It is found that the diffusion coefficient of oxygen in polymer membranes increases as the temperature increases. And the diffusion coefficient of oxygen in polymer membranes increases slowly as the pressure increases. In this paper has studied tentatively influences of nitrogen on the diffusion coefficient of oxygen in Polyethylene (PE).It shows that nitrogen makes the diffusion coefficient of oxygen in PE increasing greatly. In general, simulation results indicate that polymer membranes used at low temperatures and all-oxygen environment should be preferred in food preservation.