2014
DOI: 10.1021/la403969g
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Abstract: We present an investigation of molecular permeation of gases through nanoporous graphene membranes via molecular dynamics simulations; four different gases are investigated, namely helium, hydrogen, nitrogen, and methane. We show that in addition to the direct (gas-kinetic) flux of molecules crossing from the bulk phase on one side of the graphene to the bulk phase on the other side, for gases that adsorb onto the graphene, significant contribution to the flux across the membrane comes from a surface mechanism… Show more

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Cited by 242 publications
(254 citation statements)
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“…4 Wang et al performed path integral simulations to investigate the separation of H 2 and HD with a porous carbon material and indicated that the optimal pore size is 5.6-5.7Å.…”
Section: -3mentioning
confidence: 99%
“…4 Wang et al performed path integral simulations to investigate the separation of H 2 and HD with a porous carbon material and indicated that the optimal pore size is 5.6-5.7Å.…”
Section: -3mentioning
confidence: 99%
“…Lee [6] observed enhanced self-diffusion of adsorbed methanol in silica aerogel in an experiment. Sun [7] found that for gases that could be adsorbed, such as N 2 and CH 4 , flux caused by adsorption is on the order of the direct flux or larger during molecular dynamic simulation of molecular permeation through nanoporous graphene membranes. Adsorption could affect the heat insulation performance.…”
Section: Introductionmentioning
confidence: 99%
“…All molecular dynamic simulations were performed in an NVT enable to gases [7]. However, several studies have suggested that graphene has the potential to induce highly selective transport by generation of pore defects [8][9][10][11][12][13][14], in which atoms can be removed from the graphene lattice to create pores of specific size and geometry.…”
Section: Simulation Details and Methodsmentioning
confidence: 99%