Formation and Dynamics of Imidazole Supramolecular Chains Investigated by Deep Potential Molecular Dynamics Simulation
Imidazole-based materials have attracted considerable attention due to their promising potential for facilitating anhydrous proton transport at high temperatures. Herein, a machine learning-based deep potential (DP) model for bulk imidazole with first-principles accuracy is developed. The trained mo...
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Bibliographische Detailangaben
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1985. - 40(2024), 45 vom: 12. Nov., Seite 23864-23871
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| 1. Verfasser: |
Zhang, Jianwei
(VerfasserIn) |
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| Weitere Verfasser: |
Lei, Jinyu,
Feng, Pu,
Chen, Wenduo,
Zhou, Jiajia,
Zhang, Guangzhao |
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| Format: | Online-Aufsatz
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| Sprache: | English |
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| Veröffentlicht: |
2024
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids
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| Schlagworte: | Journal Article |
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