Selectivity trend of gas separation through nanoporous graphene

Hongjun Liu; Zhongfang Chen; Sheng Dai; De En Jiang

doi:10.1016/j.jssc.2014.01.030

Selectivity trend of gas separation through nanoporous graphene

Hongjun Liu, Zhongfang Chen, Sheng Dai, De En Jiang

Chemical Sciences Division

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

98 Scopus citations

Abstract

By means of molecular dynamics (MD) simulations, we demonstrate that porous graphene can efficiently separate gases according to their molecular sizes. The flux sequence from the classical MD simulation is H₂>CO₂N₂>Ar>CH₄, which generally follows the trend in the kinetic diameters. This trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO₂/N₂ mixtures further demonstrate the separation capability of nanoporous graphene.

Original language	English
Pages (from-to)	2-6
Number of pages	5
Journal	Journal of Solid State Chemistry
Volume	224
DOIs	https://doi.org/10.1016/j.jssc.2014.01.030
State	Published - Mar 2015

Bibliographical note

Publisher Copyright:
© 2014 Elsevier Inc.

Funding

This work was supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy . ZC was supported by Department of Defense (Grant W911NF-12-1-0083 ). This research used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 .

Funders	Funder number
Office of Basic Energy Sciences
U.S. Department of Defense	W911NF-12-1-0083
U.S. Department of Energy
Office of Science
Chemical Sciences, Geosciences, and Biosciences Division

Keywords

2D Materials Molecular dynamics
Carbon reduction
Free energy calculation
Gas separation
Porous graphene membrane

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.jssc.2014.01.030

Cite this

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title = "Selectivity trend of gas separation through nanoporous graphene",

abstract = "By means of molecular dynamics (MD) simulations, we demonstrate that porous graphene can efficiently separate gases according to their molecular sizes. The flux sequence from the classical MD simulation is H2>CO2N2>Ar>CH4, which generally follows the trend in the kinetic diameters. This trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO2/N2 mixtures further demonstrate the separation capability of nanoporous graphene.",

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AU - Liu, Hongjun

AU - Chen, Zhongfang

AU - Dai, Sheng

AU - Jiang, De En

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N2 - By means of molecular dynamics (MD) simulations, we demonstrate that porous graphene can efficiently separate gases according to their molecular sizes. The flux sequence from the classical MD simulation is H2>CO2N2>Ar>CH4, which generally follows the trend in the kinetic diameters. This trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO2/N2 mixtures further demonstrate the separation capability of nanoporous graphene.

AB - By means of molecular dynamics (MD) simulations, we demonstrate that porous graphene can efficiently separate gases according to their molecular sizes. The flux sequence from the classical MD simulation is H2>CO2N2>Ar>CH4, which generally follows the trend in the kinetic diameters. This trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO2/N2 mixtures further demonstrate the separation capability of nanoporous graphene.

KW - 2D Materials Molecular dynamics

KW - Carbon reduction

KW - Free energy calculation

KW - Gas separation

KW - Porous graphene membrane

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VL - 224

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EP - 6

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

ER -

Selectivity trend of gas separation through nanoporous graphene

Abstract

Bibliographical note

Funding

Keywords

UN SDGs

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