Mechanisms of Molecular Permeation through Nanoporous Graphene Membranes

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

Chengzhen Sun; Michael S. H. Boutilier; Harold Au; Pietro Poesio; Bofeng Bai; Rohit Karnik; Nicolas G. Hadjiconstantinou

2013

Scholarcy highlights

  • 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 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 by which molecules cross after being adsorbed onto the graphene surface
  • The surface flux is negligible for gases that do not adsorb onto graphene, while for gases that adsorb it can be on the order of the direct flux or larger
  • Our results identify a nanopore geometry that is permeable to hydrogen and helium, is significantly less permeable to nitrogen, and is essentially impermeable to methane, validating previous suggestions that nanoporous graphene membranes can be used for gas separation
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