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

机译:分子动力学模拟研究乙烯/ 1 - 己烯共聚物的气体渗透性研究

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In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-l-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.
机译:在该研究中,使用分子动力学(MD)模拟来研究聚(乙烯-C1-己烯)共聚物中小气分子的运输性能。应用了原子模拟研究(罗盘)力域的冷凝相优化的分子潜力。从MD(NVT系列)获得扩散系数。结果表明,随着共聚物膜中的增加,氧气扩散系数增加。

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