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

Huan Xiang; Xiaolei Fan; Flor R. Siperstein

doi:10.1039/C8ME00024G

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

Huan Xiang, Xiaolei Fan, Flor R. Siperstein^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	636-644
Number of pages	9
Journal	Molecular Systems Design & Engineering
Volume	3
Issue number	4
Early online date	16 Jul 2018
DOIs	https://doi.org/10.1039/C8ME00024G
Publication status	Published - 1 Aug 2018

Bibliographical note

Funding: Huan Xiang thanks The University of Manchester President's Doctoral Scholar Award and the China Scholarship Council (file no. 201606150068) for supporting her PhD research.

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10.1039/C8ME00024G

https://www.research.manchester.ac.uk/portal/en/publications/design-of-2d-materials-for-selective-adsorption-a-comparison-between-monte-carlo-simulations-and-direct-numerical-integration(e78fbd6c-4f95-4fbf-801b-cc9703b6b265).html

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

abstract = "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.",

author = "Huan Xiang and Xiaolei Fan and Siperstein, {Flor R.}",

note = "Funding: Huan Xiang thanks The University of Manchester President's Doctoral Scholar Award and the China Scholarship Council (file no. 201606150068) for supporting her PhD research.",

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T2 - a comparison between Monte Carlo simulations and direct numerical integration

AU - Xiang, Huan

AU - Fan, Xiaolei

AU - Siperstein, Flor R.

N1 - Funding: Huan Xiang thanks The University of Manchester President's Doctoral Scholar Award and the China Scholarship Council (file no. 201606150068) for supporting her PhD research.

PY - 2018/8/1

Y1 - 2018/8/1

N2 - 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.

AB - 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.

UR - https://pubs.rsc.org/en/content/articlelanding/2018/ME/C8ME00024G

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DO - 10.1039/C8ME00024G

M3 - Article

VL - 3

SP - 636

EP - 644

JO - Molecular Systems Design & Engineering

JF - Molecular Systems Design & Engineering

IS - 4

ER -

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

Abstract

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