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Molecular-level insight of gas transport in composite poly (4-methyl-2-pentyne) and nanoparticles of titanium dioxide
European Polymer Journal ( IF 6 ) Pub Date : 2018-05-01 , DOI: 10.1016/j.eurpolymj.2018.03.022
Quan Yang , Gary Y. Grest

Abstract Composites are employed to treat gas mixtures and brilliant performance is observed, but few researchers have performed in-depth exploration of both bulk and interface behavior of penetrants in composites or given equations to correlate cavity size distribution, chain oscillation flexibility and transport properties. In the work, molecular dynamics (MD) method was employed to study the bulk and interface behavior of gas molecules in composite poly (4-methyl-2-pentyne) (PMP) and TiO2 nanoparticles (PMPT). The amplitude of the chain oscillation and the cavity size distribution of PMPT and PMP were determined. Simulation results show that in PMPT penetrants have shorter residence time and jump length, than they do in PMP. Penetrants have higher diffusivity in PMPT than they do in PMP, because of higher amplitudes of chain oscillation and accessible cavity fraction for penetrans. In both PMPT and PMP, n-butane has larger permeability than methane, though the selectivity of n-butane over methane in PMPT is higher than that in PMP. Nonequilibrium MD simulation was performed to explore the interface property and gas molecules behavior in the interface region. The equations to predict diffusivity and permeability according to accessible cavity fraction and average amplitude of chain oscillation were developed successfully.

中文翻译:

复合聚(4-甲基-2-戊炔)和二氧化钛纳米颗粒中气体传输的分子级洞察

摘要 复合材料用于处理气体混合物并观察到出色的性能,但很少有研究人员深入探索复合材料中渗透剂的体积和界面行为,或给出与腔尺寸分布、链振荡灵活性和传输特性相关的方程。在这项工作中,分子动力学(MD)方法被用来研究复合聚(4-甲基-2-戊炔)(PMP)和二氧化钛纳米粒子(PMPT)中气体分子的体积和界面行为。确定了链振荡的幅度和 PMPT 和 PMP 的腔尺寸分布。模拟结果表明,在 PMPT 中渗透剂比在 PMP 中具有更短的停留时间和跳跃长度。渗透剂在 PMPT 中比在 PMP 中具有更高的扩散率,因为 Penetrans 具有更高的链振荡幅度和可接近的空腔分数。在 PMPT 和 PMP 中,正丁烷的渗透率都比甲烷大,尽管 PMPT 中正丁烷对甲烷的选择性高于 PMP。进行非平衡MD模拟以探索界面区域中的界面性质和气体分子行为。成功地开发了根据可接近的空腔分数和链振荡的平均幅度来预测扩散率和渗透率的方程。进行非平衡MD模拟以探索界面区域中的界面性质和气体分子行为。成功地开发了根据可接近的空腔分数和链振荡的平均幅度来预测扩散率和渗透率的方程。进行非平衡MD模拟以探索界面区域中的界面性质和气体分子行为。成功地开发了根据可接近的空腔分数和链振荡的平均幅度来预测扩散率和渗透率的方程。
更新日期:2018-05-01
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