Molecular Dynamics Simulations of CO2/N2 Separation through Two Dimensional Graphene Oxide Membranes
W Li and X Zheng and ZH Dong and CY Li and WS Wang and YG Yan and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26061-26066 (2016).
Graphene oxide (GO), as an ultrathin, high-flux, and energy-efficient separation membrane, has shown great potential for CO, capture. In this study, using molecular dynamics simulations, the separation of CO, and N-2 through the interlayer gallery of GO membranes was studied. The preferential adsorption of CO, in the GO channel derived from their strong interaction is responsible for the selectivity of CO2 over N-2. Furthermore, the influences of interlayer spacing, oxidization degree, and channel length on the separation of CO2/N-2 were investigated. Our studies unveil the underlying mechanism of CO2/N-2 separation in the interlayer GO channel, and the results may be helpful in guiding rational design of GO membranes for gas separation.
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