Design of 2D materials for selective adsorption: a comparison between Monte Carlo simulations and direct numerical integration

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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.

Bibliographical metadata

Original languageEnglish
Pages (from-to)636-644
JournalMolecular Systems Design & Engineering
Issue number4
Early online date16 Jul 2018
Publication statusPublished - 1 Aug 2018

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