Modelling carbon membranes for gas and isotope separation

Jiao, Yan, Du, Aijun, Hankel, Marlies and Smith, Sean C. (2013) Modelling carbon membranes for gas and isotope separation. Physical Chemistry Chemical Physics, 15 14: 4832-4843. doi:10.1039/c3cp44414g

Author Jiao, Yan
Du, Aijun
Hankel, Marlies
Smith, Sean C.
Title Modelling carbon membranes for gas and isotope separation
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2013-01-01
Sub-type Article (original research)
DOI 10.1039/c3cp44414g
Volume 15
Issue 14
Start page 4832
End page 4843
Total pages 12
Place of publication United Kingdom
Publisher R S C Publications
Language eng
Formatted 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.
Keyword Single-walled carbon
Transition-state theory
Centroid molecular-dynamics
Monte-Carlo simulations
Lennard-Jones fluids
Porous graphene
Hydrogen purification
Nanotube membranes
Silica membranes
Nanoporous graphene
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

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