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Theoretical Evaluation of Graphene Membrane Performance for Hydrogen Separation Using Molecular Dynamic Simulation

机译：分子动力学模拟对石墨烯膜分离氢性能的理论评价

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The main purposes of this study are to evaluate the performance of graphene membranes in the separation/purification of hydrogen from nitrogen from a theoretical point of view using the molecular dynamic (MD) simulation method, and to present details about molecular mechanisms of selective gas diffusion through nanoscale pores of graphene membranes at the simulated set conditions. On the other hand, permeance and perm-selectivity are two significant parameters of such a membrane that can be controlled by several variables such as pressure gradient, pore density, pore layer angles etc. Hence, in this work, the hydrogen and nitrogen permeating fluxes as well as the H2/N2 ideal perm-selectivity are investigated from a theoretical point of view in a two-layer nanoporous graphene (NPG) membrane through classical MD simulations, wherein the effects of pressure gradient, pore density, and pore angle on the NPG membrane performance are evaluated and discussed. Simulation outcomes suggest that hydrogen and nitrogen permeating fluxes increase as a consequence of an increment of pressure gradient across the membrane and pore density.
机译：这项研究的主要目的是使用分子动力学（MD）模拟方法从理论的角度评估石墨烯膜在从氮中分离/纯化氢的性能，并提供有关选择性气体扩散的分子机理的详细信息在模拟设置条件下通过石墨烯膜的纳米级孔。另一方面，渗透率和渗透率选择性是这种膜的两个重要参数，可以通过压力梯度，孔密度，孔层角度等几个变量来控制。因此，在这项工作中，氢和氮的渗透通量通过经典的MD模拟，从理论的角度研究了两层纳米多孔石墨烯（NPG）膜中的H2 / N2理想渗透选择性，以及压力梯度，孔密度和孔角对膜的影响。评估和讨论了NPG膜的性能。模拟结果表明，由于跨膜压力梯度和孔密度的增加，氢和氮的渗透通量增加。

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