How Membrane Flexibility Impacts Permeation and Separation of Gas through Nanoporous Graphenes.
Nano Lett
; 24(39): 12292-12298, 2024 Oct 02.
Article
em En
| MEDLINE
| ID: mdl-39288238
ABSTRACT
In recent years, extensive research has used molecular dynamics simulations to investigate gas separation through nanoporous graphene (NPG) membranes. However, most studies have considered graphene membranes as rigid, overlooking the impact of their inherent flexibility. This study systematically quantifies the effect of graphene flexibility on gas permeation by comparing the diffusion of various gases through flexible and rigid single-layer NPG models. The results demonstrate that flexibility notably increases permeance, particularly for gases with larger molecular diameters/pore size ratios, by allowing gas molecules greater mobility within the pore. Interestingly, the effect of flexibility boils down to the expansion of the average pore size, and the detail of the membrane's vibrational dynamics is of little importance in quantifying permeance. Our work shows that accounting for flexibility in molecular models improves the alignment of simulation results with experimental data, emphasizing the importance of considering membrane flexibility in predictive models of NPG membrane performance.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Revista:
Nano Lett
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
França