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Licensed Unlicensed Requires Authentication Published by De Gruyter January 8, 2016

Gas Separation in Nanoporous Graphene from Molecular Dynamics Simulation

  • Sayyed Mohammad R. Gharibzahedi and Javad Karimi-Sabet EMAIL logo


Membrane separation processes are energetically efficient compared to the other techniques such as cryogenic distillation and gas adsorption techniques. It is well known that a membrane's permeance is inversely proportional to its thickness. Regard to its single atom thickness and its mechanical strength, nanoporous graphene has been proposed as a very promising candidate for highly efficient gas separation applications. In this work, using classical molecular dynamics, we report the separation performance of such membrane in a molecular-sieving process as a function of pore size and chemical functionalization of pore rim. To investigate the membrane separation capability, we have calculated the permeance of each gas molecule of the considered binary mixtures through the membranes and therefore the separation selectivity. We investigated the separation performance of nanoporous graphene for CO2/N2, H2/CH4 and He/CH4 with 50:50 proportions of each component and the separation selectivity has been calculated. We also calculated the potential of the mean force to characterize the energy profile for gas transmission. The separation selectivity reduced by increasing the pore size. However, presence of chemical functionally pores in the membrane increased the separation selectivity. Furthermore, the gas permeance through nanoporous graphene membranes is related not only to transport rate to the graphene surface as well as kinetic diameters but also to molecular adsorbed layer which is formed on the surface. The flux of molecules through the nanopores is also dependent on pore chemistry which is considered as gas-pore interactions in the molecular simulations and can be a sizable factor in simulation in contrast to experimental observations. This study suggests that nanoporous graphene could represent a suitable membrane for gas separation.


1. Bunch JS, Verbridge SS, Alden JS, van der Zande AM, Parpia JM, Craighead HG, McEuen PL. Impermeable atomic membranes from graphene sheets. Nano Lett 2008;8:2458–61.10.1021/nl801457bSearch in Google Scholar PubMed

2. Boutilier MSH, Sun Ch, O’Hern SC, Au H, Hadjiconstantinou NG, Karnik R. Implications of permeation through intrinsic defects in graphene on the design of defect-tolerant membranes for gas separation. ACS Nano 2014;8:841–9.10.1021/nn405537uSearch in Google Scholar PubMed

3. Koenig SP, Wang L, Pellegrino J, Bunch JS. Selective molecular sieving through porous grapheme. Nat Nanotech 2012;7:278–732.10.1038/nnano.2012.162Search in Google Scholar PubMed

4. Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 1995;117:1–19.10.2172/10176421Search in Google Scholar

5. Jorgensen WL. Development and testing of the opls all-atom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 1996;118:11225–36.10.1021/ja9621760Search in Google Scholar

6. Liu H, Dai S, Jiang DE. Permeance of H2 through porous graphene from molecular dynamics. Solid State Commun 2013;175–176:101–5.10.1016/j.ssc.2013.07.004Search in Google Scholar

7. Liu H, Dai S, Jiang DE. Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics. Nanoscale 2013;5:9984–7.10.1039/c3nr02852fSearch in Google Scholar PubMed

8. Wu T, Xue Q, Ling C, Shan M, Liu Z, Tao Y, Li X. Fluorine-modified porous graphene as membrane for Co2/N2 separation: molecular dynamic and first-principles simulations. J Phys Chem C 2014;118:7369–76.10.1021/jp4096776Search in Google Scholar

Received: 2015-12-8
Accepted: 2015-12-10
Published Online: 2016-1-8
Published in Print: 2016-3-1

©2016 by De Gruyter

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