Many-Body Contributions in Water Nano-Clusters
| Autor: | Abella, David, Franzese, Giancarlo, Hernández-Rojas, Javier |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | ACS Nano 2023, 17, 3, 1959--1964 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1021/acsnano.2c06077 |
| Popis: | Many-body interactions in water are known to be important but difficult to treat in atomistic models and often are included only as a correction. Polarizable models treat them explicitly, with long-range many-body potentials, within their classical approximation. However, their calculation is computationally expensive. Here, we evaluate how relevant the contributions to the many-body interaction associated with different coordination shells are. We calculate the global energy minimum, and the corresponding configuration, for nano-clusters of up to 20 water molecules. We find that including the first coordination shell, i.e., the five-body term of the central molecule, is enough to approximate within 5% the global energy minimum and its structure. We show that this result is valid for three different polarizable models, the Dang-Chang, the MB-pol, and the Kozack-Jordan potentials. This result suggests a strategy to develop many-body potentials for water that are reliable and, at the same time, computationally efficient. Comment: 18 pages, 5 figures |
| Databáze: | arXiv |
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