Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 224, Issue -, Pages 2-6Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2014.01.030
Keywords
Gas separation; Carbon reduction; Porous graphene membrane; 2D Materials; Molecular dynamics; Free energy calculation
Funding
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy
- Department of Defense [W911NF-12-1-0083]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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By means of molecular dynamics (MD) simulations, we demonstrate that porous graphene can efficiently separate gases according to their molecular sizes. The flux sequence from the classical MD simulation is H-2 > CO2 >> N-2 > Ar > CH4, which generally follows the trend in the kinetic diameters. 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/N-2 mixtures further demonstrate the separation capability of nanoporous graphene. (C) 2014 Elsevier Inc. All rights reserved.
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