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In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1

机译:非平衡分子动力学:PIM-1法在计算机上测定透气度的二氧化碳

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摘要

We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model of a polymer of intrinsic microporosity, PIM-1, via non-equilibrium molecular dynamics (NEMD) simulations. This work presents the first explicit molecular modeling of gas permeation through a high free-volume polymer sample, and it demonstrates how permeability and solubility can be obtained coherently from a single simulation. Solubilities in particular can be obtained to a very high degree of confidence and within experimental inaccuracies. Furthermore, the simulations make it possible to obtain very specific information on the diffusion dynamics of penetrant molecules and yield detailed maps of gas occupancy, which are akin to a digital tomographic scan of the polymer network. In addition to determining permeability and solubility directly from NEMD simulations, the results shed light on the permeation mechanism of the penetrant gases, suggesting that the relative openness of the microporous topology promotes the anomalous diffusion of penetrant gases, which entails a deviation from the pore hopping mechanism usually observed in gas diffusion in polymers.
机译:我们通过非平衡分子动力学(NEMD)模拟,通过固有微孔聚合物PIM-1的原子模型详细研究了氦和二氧化碳的渗透动力学。这项工作提出了通过大量自由体积的聚合物样品进行气体渗透的第一个显式分子模型,并演示了如何通过一次模拟就能连贯地获得渗透率和溶解度。特别是可以在实验误差范围内以很高的置信度获得溶解度。此外,模拟还可以获取有关渗透剂分子扩散动力学的非常具体的信息,并生成详细的气体占有率图,类似于聚合物网络的数字层析成像扫描。除了直接通过NEMD模拟确定渗透率和溶解度外,结果还揭示了渗透剂气体的渗透机理,这表明微孔拓扑结构的相对开放性促进了渗透剂气体的异常扩散,这导致了与跳孔的偏离。通常观察到气体在聚合物中扩散的机理。

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