Diffusion coefficient of ions through graphene nanopores
In this work, we investigate the transport of ions through graphene nanopores driven by concentration gradients through molecular dynamics simulations. The diffusion coefficients, D, of K+ and Cl− are computed for various pore sizes and porosities. It is found that D is sensitive to the pore size wh...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2022-08-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0098641 |
| _version_ | 1798000177992171520 |
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| author | Biyuan Liu Le Zhou Shuang Luo Yanguang Zhou Jinglei Yang Zhigang Li |
| author_facet | Biyuan Liu Le Zhou Shuang Luo Yanguang Zhou Jinglei Yang Zhigang Li |
| author_sort | Biyuan Liu |
| collection | DOAJ |
| description | In this work, we investigate the transport of ions through graphene nanopores driven by concentration gradients through molecular dynamics simulations. The diffusion coefficients, D, of K+ and Cl− are computed for various pore sizes and porosities. It is found that D is sensitive to the pore size when the pore diameter is smaller than 3 nm. For relatively large pores, D remains largely independent of the pore size. The dependence of D on the porosity shows a near-linear relationship. The effects of pore size and porosity on the diffusion coefficient are caused by the free energy barrier at the pore due to the ion–pore molecular interactions and the dehydration of ions. A general scaling law for the diffusion coefficient is also proposed. The results in this work provide useful information for the design and fabrication of nanoporous structures for ion transport. |
| first_indexed | 2024-04-11T11:16:01Z |
| format | Article |
| id | doaj.art-427202a1217d408db412373a2380c443 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-11T11:16:01Z |
| publishDate | 2022-08-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-427202a1217d408db412373a2380c4432022-12-22T04:27:14ZengAIP Publishing LLCAIP Advances2158-32262022-08-01128085227085227-810.1063/5.0098641Diffusion coefficient of ions through graphene nanoporesBiyuan Liu0Le Zhou1Shuang Luo2Yanguang Zhou3Jinglei Yang4Zhigang Li5Department of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong KongDepartment of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong KongDepartment of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USADepartment of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong KongDepartment of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong KongDepartment of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong KongIn this work, we investigate the transport of ions through graphene nanopores driven by concentration gradients through molecular dynamics simulations. The diffusion coefficients, D, of K+ and Cl− are computed for various pore sizes and porosities. It is found that D is sensitive to the pore size when the pore diameter is smaller than 3 nm. For relatively large pores, D remains largely independent of the pore size. The dependence of D on the porosity shows a near-linear relationship. The effects of pore size and porosity on the diffusion coefficient are caused by the free energy barrier at the pore due to the ion–pore molecular interactions and the dehydration of ions. A general scaling law for the diffusion coefficient is also proposed. The results in this work provide useful information for the design and fabrication of nanoporous structures for ion transport.http://dx.doi.org/10.1063/5.0098641 |
| spellingShingle | Biyuan Liu Le Zhou Shuang Luo Yanguang Zhou Jinglei Yang Zhigang Li Diffusion coefficient of ions through graphene nanopores AIP Advances |
| title | Diffusion coefficient of ions through graphene nanopores |
| title_full | Diffusion coefficient of ions through graphene nanopores |
| title_fullStr | Diffusion coefficient of ions through graphene nanopores |
| title_full_unstemmed | Diffusion coefficient of ions through graphene nanopores |
| title_short | Diffusion coefficient of ions through graphene nanopores |
| title_sort | diffusion coefficient of ions through graphene nanopores |
| url | http://dx.doi.org/10.1063/5.0098641 |
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