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Dual control cell reaction ensemble molecular dynamics: A method for simulations of reactions and adsorption in porous materials

机译:双控制细胞反应集合分子动力学:一种模拟多孔材料中反应和吸附的方法

摘要

A molecular simulation method to study fluid mixtures that were simultaneously chemically reacting and adsorbing in a porous material was presented. It was shown that the method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics (MD) system to reaction and nonreaction mixture reserviors that were formulated upon the REMC method and GCMC method. The effects of the membrane structure and porosity on the reaction species permeability by considering three different membrane models were also studied. The effects of an imposed pressure gradient across the membrane on the mass flux of the reaction species were also studied.
机译:提出了一种分子模拟方法,用于研究在多孔材料中同时发生化学反应和吸附的流体混合物。结果表明,该方法结合了随机和动态模拟步骤,可以模拟热力学和传输特性。该方法将分子动力学(MD)系统与基于REMC方法和GCMC方法配制的反应和非反应混合物容器耦合。还考虑了三种不同的膜模型,研究了膜结构和孔隙度对反应物种渗透性的影响。还研究了跨膜施加的压力梯度对反应物质量通量的影响。

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