Issue 14, 2013

Modelling carbon membranes for gas and isotope separation

Abstract

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

Article information

Article type
Perspective
Submitted
08 Dec 2012
Accepted
18 Jan 2013
First published
24 Jan 2013

Phys. Chem. Chem. Phys., 2013,15, 4832-4843

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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