| Cite this article as: Dong Le,Jiang Geng-Ping. Molecular dynamics simulation of electric double layers inside the conducting graphene nanopores [J]. J. At. Mol. Phys.(原子与分子物理学报), 2024, 41: 062005 (in Chinese) |
| Molecular dynamics simulation of electric double layers inside the conducting graphene nanopores |
| Hits 164 Download times 52 Received:March 29, 2023 Revised:April 18, 2023 |
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Molecular dynamics simulation Supercapacitor Constant-potential simulation method Graphene |
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| Abstract
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| In order to effectively develop and utilize new energy, people urgently need high-performance supercapacitors to provide energy storage and conversion. Electric double layer structure plays a key role in supercapacitors. In this work, the molecular dynamics simulation was taken to an open graphene nanochannel (1~2 nm), and the double-layers structure of KCl solution inside the nanochannel was studied. Meanwhile, the similarities and differences of the double-layer structure under fixed charge simulation (Q) and constant potential simulation (U) were compared. The results show that the mirror image effect of the conducting graphene wall is considered in the constant potential simulation method, which makes the results more consistent with the practical materials. The mirror image effect can absorb extra ions. Thus it enhances the concentratiosn of anion and cation in the pore, which may contribute to the improvement of electrode capacitance. Through the study of different channel heights, it is found that water molecules play a decisive role as dielectric materials in water-based supercapacitor. It can largely offset the change of electric double layer under different ions and different channel heights, resulting in a similar capacitance under different conditions. |
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