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Issue 14, 2013
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Modelling carbon membranes for gas and isotope separation

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Molecular modelling has become a useful and widely applied tool to investigate separation and diffusion behavior of gas molecules through nano-porous low dimensional carbon materials, including quasi-1D carbon nanotubes and 2D graphene-like carbon allotropes. These simulations provide detailed, molecular level information about the carbon framework structure as well as dynamics and mechanistic insights, i.e. size sieving, quantum sieving, and chemical affinity sieving. In this perspective, we revisit recent advances in this field and summarize separation mechanisms for multicomponent systems from kinetic and equilibrium molecular simulations, elucidating also anomalous diffusion effects induced by the confining pore structure and outlining perspectives for future directions in this field.

Graphical abstract: Modelling carbon membranes for gas and isotope separation

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The article was received on 08 Dec 2012, accepted on 18 Jan 2013 and first published on 24 Jan 2013

Article type: Perspective
DOI: 10.1039/C3CP44414G
Citation: Phys. Chem. Chem. Phys., 2013,15, 4832-4843
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    Modelling carbon membranes for gas and isotope separation

    Y. Jiao, A. Du, M. Hankel and S. C. Smith, Phys. Chem. Chem. Phys., 2013, 15, 4832
    DOI: 10.1039/C3CP44414G

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