in Water Nanoclusters
Posted on 2023-01-25 - 13:48
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 nanoclusters 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.
CITE THIS COLLECTION
Abella, David; Franzese, Giancarlo; Hernández-Rojas, Javier (2023): Many-Body Contributions in Water Nanoclusters. ACS Publications. Collection. https://doi.org/10.1021/acsnano.2c06077
Select your citation style and then place your mouse over the citation text to select it.
Read the peer-reviewed publication
global energy minimumfirst coordination shelldifferent coordination shellsdang – chang20 water moleculesbody interaction associatedapproximate within 5polarizable models treatwater nanoclusters manyatomistic modelsbody termbody potentialsbody interactionsrange manye .,develop manycorresponding configurationcomputationally expensivecomputationally efficientclassical approximationcentral molecule