10.1021/am509048k.s001
Shuping Jiao
Shuping
Jiao
Zhiping Xu
Zhiping
Xu
Selective
Gas Diffusion in Graphene Oxides Membranes:
A Molecular Dynamics Simulations Study
American Chemical Society
2015
gas permeation
CO 2 sequestration
measurement
hydrogen separation
filtration applications
functionalized graphene layers
gas diffusion
Graphene Oxides Membranes
graphene oxide membranes
Molecular Dynamics Simulations StudyDesigning membrane materials
CH
H 2O
chemical factors
Selective Gas Diffusion
engineering assemblies
gas separation technologies
performance
gallery space
2015-05-06 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Selective_Gas_Diffusion_in_Graphene_Oxides_Membranes_A_Molecular_Dynamics_Simulations_Study/2168845
Designing membrane materials from
one-atom-thick structures is
highly promising in separation and filtration applications for the
reason that they offer the ultimate precision in modifying the atomic
structures and chemistry for optimizing performance, and thus resolving
the permeation-selectivity trade-off. In this work, we explore the
molecular dynamics of gas diffusion in the gallery space between functionalized
graphene layers as well as within nanopores across the multilayers.
We have identified highly selective gas permeation that agrees with
recent experimental measurements and is promising for advancing gas
separation technologies such as hydrogen separation, helium/nitrogen
generation, and CO<sub>2</sub> sequestration. The roles of structural
and chemical factors are discussed by considering different types
of gases including H<sub>2</sub>, He, CH<sub>4</sub>, N<sub>2</sub>, O<sub>2</sub>, CO, CO<sub>2</sub>, and H<sub>2</sub>O. The overall
performance of graphene oxide membranes is also discussed with respect
to their microstructures, and compared with recent experimental measurements.
These understandings could advise high-performance gas-separation
membrane development by engineering assemblies of two-dimensional
layered structures.