Selectivity trend of gas separation through nanoporous graphene

Liu, Hongjun; Chen, Zhongfang; Dai, Sheng; Jiang, De-en

doi:10.1016/j.jssc.2014.01.030

Title: Selectivity trend of gas separation through nanoporous graphene

Abstract

We demonstrate that porous graphene can efficiently separate gases according to their molecular sizes using molecular dynamic (MD) simulations,. The flux sequence from the classical MD simulation is H₂>CO₂>>N₂>Ar>CH₄, which generally follows the trend in the kinetic diameters. Moreover, 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.

Authors:

Liu, Hongjun ^[1]; Chen, Zhongfang ^[2]; Dai, Sheng ^[3];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Puerto Rico, San Juan (Puerto Rico)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Publication Date:: Wed Jan 29 00:00:00 EST 2014

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1185406

Alternate Identifier(s):: OSTI ID: 1367701

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Solid State Chemistry

Additional Journal Information:: Journal Volume: 224; Journal Issue: C; Journal ID: ISSN 0022-4596

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Liu, Hongjun, Chen, Zhongfang, Dai, Sheng, and Jiang, De-en. Selectivity trend of gas separation through nanoporous graphene.  United States: N. p., 2014. 
Web.  doi:10.1016/j.jssc.2014.01.030.

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                    Liu, Hongjun, Chen, Zhongfang, Dai, Sheng, & Jiang, De-en. Selectivity trend of gas separation through nanoporous graphene.  United States.  https://doi.org/10.1016/j.jssc.2014.01.030

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                    Liu, Hongjun, Chen, Zhongfang, Dai, Sheng, and Jiang, De-en. Wed .  
"Selectivity trend of gas separation through nanoporous graphene".  United States.  https://doi.org/10.1016/j.jssc.2014.01.030.  https://www.osti.gov/servlets/purl/1185406.

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@article{osti_1185406,

  title        = {Selectivity trend of gas separation through nanoporous graphene},

  author       = {Liu, Hongjun and Chen, Zhongfang and Dai, Sheng and Jiang, De-en},

  abstractNote = {We demonstrate that porous graphene can efficiently separate gases according to their molecular sizes using molecular dynamic (MD) simulations,. The flux sequence from the classical MD simulation is H2>CO2>>N2>Ar>CH4, which generally follows the trend in the kinetic diameters. Moreover, 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.},

  doi          = {10.1016/j.jssc.2014.01.030},

  journal      = {Journal of Solid State Chemistry},

  number       = C,

  volume       = 224,

  place        = {United States},

  year         = {Wed Jan 29 00:00:00 EST 2014},

  month        = {Wed Jan 29 00:00:00 EST 2014}

}

Copy to clipboard

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https://doi.org/10.1016/j.jssc.2014.01.030

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Title: Selectivity trend of gas separation through nanoporous graphene

Abstract

Citation Formats

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Pairwise additive effective potentials for nitrogen journal, December 1980

On the pair potential in dense fluid methane journal, May 1999

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

PLUMED: A portable plugin for free-energy calculations with molecular dynamics journal, October 2009

Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics journal, January 2013

Permeance of H2 through porous graphene from molecular dynamics journal, December 2013

Mechanisms of Gas Permeation through Single Layer Graphene Membranes journal, November 2012

Influence of chemical functionalization on the CO2/N2 separation performance of porous graphene membranes journal, January 2012

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Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations journal, September 2015

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Amine Scrubbing for CO2 Capture
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Advances in high permeability polymeric membrane materials for CO₂ separations
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The upper bound revisited
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Polymer nanosieve membranes for CO₂-capture applications
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Polymers with Cavities Tuned for Fast Selective Transport of Small Molecules and Ions
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Porous Graphene as the Ultimate Membrane for Gas Separation
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Porous Graphene as an Atmospheric Nanofilter
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Helium Separation Using Porous Graphene Membranes
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Two-dimensional polyphenylene: experimentally available porous graphene as a hydrogen purification membrane
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Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model
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Lennard-Jones as a model for argon and test of extended renormalization group calculations
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Pairwise additive effective potentials for nitrogen
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On the pair potential in dense fluid methane
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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