期刊
NANOTECHNOLOGY
卷 33, 期 24, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-6528/ac5a82
关键词
Gas permeation; Few-layer graphene; Nanoscale effect
资金
- National Natural Science Foundation of China [11822206, 12072182]
- Innovation Program of the Shanghai Municipal Education Commission [2017-01-07-00-09-E00019]
- Key Research Project of Zhejiang Laboratory [2021PE0AC02]
In this study, molecular dynamics simulations were used to investigate the effect of the layer number on gas permeation through a nanopore within few-layer graphene. The results showed that the permeation constant decreases with increasing layer number. By considering the nanoscale effect from the surface morphology of the nanopore, the macroscopic model can accurately describe the layer number dependence for the gas permeation constant.
Few-layer graphene has been widely regarded as an efficient filter for gas separation, but the effect of the layer number on the gas permeation process is still unclear. To explore the layer number effect, we perform molecular dynamics simulations to investigate the gas permeation through a nanopore within the few-layer graphene. Our numerical simulations show that the permeation constant decreases with increasing layer number, which is analyzed based on the macroscopic Kennard empirical model. The macroscopic model is in good agreement with the numerical result in the limit of large layer number, but there are obvious deviations for the medium layer number. We generalize the macroscopic model by considering the nanoscale effect from the surface morphology of the nanoscale pore, which can well describe the layer number dependence for the gas permeation constant in the full range. These results provide valuable information for the application of few-layer graphene in the gas permeation field.
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