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THE STUDY ON THE GAS PERMEABILITIES OF THE ETHYLENE/1-HEXENE COPOLYMER BY MOLECULAR DYNAMICS SIMULATION

In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-1-hexene) copolymer. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) forcefield was applied. The diffusion coefficients were obtained from MD (NVT ensemble). The results indicated that the diffusion coefficient of oxygen increased with increasing 1-hexene content in copolymer membrane.