Understanding the behaviour of fluids in confinement is essential to predict adsorption selectivity and develop adsorbents that can address challenging separations, such as ethane/ethylene mixtures. In this work we show that adsorption selectivity for an ethane/ethylene mixture can be predicted from direct numerical integration of the solid–fluid interaction potential because fluid–fluid interactions are negligible when compared to solid–fluid interactions, and adsorption sites are indistinguishable in pure component and mixture simulations. We present a comprehensive analysis of the density and orientation distributions in the pores as a function of pore size and pressure, providing tools that can be used for the design of 2D materials for the selective adsorption of gases.

中文翻译：

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用于选择性吸附的2D材料设计：蒙特卡洛模拟和直接数值积分之间的比较†

了解封闭状态下的流体行为对于预测吸附选择性和开发可解决具有挑战性的分离（例如乙烷/乙烯混合物）的吸附剂至关重要。在这项工作中，我们表明，可以通过固-液相互作用势的直接数值积分来预测乙烷/乙烯混合物的吸附选择性，因为与固液相互作用相比，液-液相互作用可以忽略不计，并且在纯溶液中吸附位点无法区分组分和混合物模拟。我们对孔中的密度和方向分布进行了全面的分析，以作为孔径和压力的函数，提供了可用于设计2D材料以选择性吸附气体的工具。