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Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation
- Source :
- ACS Nano. 11:7974-7987
- Publication Year :
- 2017
- Publisher :
- American Chemical Society (ACS), 2017.
-
Abstract
- Due to its atomic thickness, porous graphene with sub-nanometer pore sizes constitutes a promising candidate for gas separation membranes that exhibit ultrahigh permeances. While graphene pores can greatly facilitate gas mixture separation, there is currently no validated analytical framework with which one can predict gas permeation through a given graphene pore. In this work, we simulate the permeation of adsorptive gases, such as CO2 and CH4, through sub-nanometer graphene pores using molecular dynamics simulations. We show that gas permeation can typically be decoupled into two steps: (1) adsorption of gas molecules to the pore mouth and (2) translocation of gas molecules from the pore mouth on one side of the graphene membrane to the pore mouth on the other side. We find that the translocation rate coefficient can be expressed using an Arrhenius-type equation, where the energy barrier and the pre-exponential factor can be theoretically predicted using the transition state theory for classical barrier...
- Subjects :
- Materials science
Graphene
General Engineering
General Physics and Astronomy
Nanotechnology
02 engineering and technology
Permeation
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
law.invention
Nanopore
Molecular dynamics
Adsorption
Membrane
Chemical engineering
law
General Materials Science
Nanometre
Gas separation
0210 nano-technology
Subjects
Details
- ISSN :
- 1936086X and 19360851
- Volume :
- 11
- Database :
- OpenAIRE
- Journal :
- ACS Nano
- Accession number :
- edsair.doi.dedup.....0a20a3d4e198284e787307319bb404c6