Many-Body Contributions in Water Nanoclusters

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 comput...

Descripción completa

Detalles Bibliográficos
Autores: Abella, David, Franzese, Giancarlo, Hernández Rojas, Javier
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2023
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/195372
Acceso en línea:https://hdl.handle.net/2445/195372
Access Level:acceso abierto
Palabra clave:Energia
Molècules
Energy
Molecules
id ES_373d2247bb4e63ddf08ced45924af408
oai_identifier_str oai:diposit.ub.edu:2445/195372
network_acronym_str ES
network_name_str España
repository_id_str
spelling Many-Body Contributions in Water NanoclustersAbella, DavidFranzese, GiancarloHernández Rojas, JavierEnergiaMolèculesEnergyMoleculesMany-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.American Chemical Society2023info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/195372Articles publicats en revistes (Física de la Matèria Condensada)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1021/acsnano.2c06077ACS Nano, 2023, vol. 17, num. 3, p. 1959-1964https://doi.org/10.1021/acsnano.2c06077(c) American Chemical Society , 2023info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1953722026-05-27T06:46:51Z
dc.title.none.fl_str_mv Many-Body Contributions in Water Nanoclusters
title Many-Body Contributions in Water Nanoclusters
spellingShingle Many-Body Contributions in Water Nanoclusters
Abella, David
Energia
Molècules
Energy
Molecules
title_short Many-Body Contributions in Water Nanoclusters
title_full Many-Body Contributions in Water Nanoclusters
title_fullStr Many-Body Contributions in Water Nanoclusters
title_full_unstemmed Many-Body Contributions in Water Nanoclusters
title_sort Many-Body Contributions in Water Nanoclusters
dc.creator.none.fl_str_mv Abella, David
Franzese, Giancarlo
Hernández Rojas, Javier
author Abella, David
author_facet Abella, David
Franzese, Giancarlo
Hernández Rojas, Javier
author_role author
author2 Franzese, Giancarlo
Hernández Rojas, Javier
author2_role author
author
dc.subject.none.fl_str_mv Energia
Molècules
Energy
Molecules
topic Energia
Molècules
Energy
Molecules
description 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.
publishDate 2023
dc.date.none.fl_str_mv 2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/195372
url https://hdl.handle.net/2445/195372
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/acsnano.2c06077
ACS Nano, 2023, vol. 17, num. 3, p. 1959-1964
https://doi.org/10.1021/acsnano.2c06077
dc.rights.none.fl_str_mv (c) American Chemical Society , 2023
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2023
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Física de la Matèria Condensada)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869406018273804288
score 15,301603

Similares en LA Referencia