How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model

18 pages, 9 figures, 6 tables

Detalhes bibliográficos
Autores: Baran, Łukasz, Dicu-Gohoreanu, Cosmin A., MacDowell, Luis G.
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/398684
Acesso em linha:http://hdl.handle.net/10261/398684
http://arxiv.org/abs/2506.00153v2
Access Level:acceso abierto
Palavra-chave:Physics - Soft Condensed Matter
Physics - app-ph
Physics - Chemical Physics
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spelling How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl modelBaran, ŁukaszDicu-Gohoreanu, Cosmin A.MacDowell, Luis G.Physics - Soft Condensed MatterPhysics - app-phPhysics - Chemical Physics18 pages, 9 figures, 6 tablesEfficient large-scale computer simulations of aqueous solutions require the use of accurate but simple empirical force fields for water. However, the complexity of these systems evidences the difficulties in describing solution properties without due account of polarization. Different strategies to remedy this problem are parameterizing water force fields to the dielectric constant or charge scaling of solvated ions. In this work, we compare results from TIP4P/ɛ and OPC models, which are parameterized to predict the dielectric constant, with results from TIP4P/2005, which is closer in spirit to the charge scaling strategy. The performance of the models is rated according to the Vega-Abascal benchmark. Our results show that TIP4P/ɛ and TIP4P/2005 perform equally well, with the OPC model lying significantly behind. TIP4P/ɛ can predict bulk phase properties (transport properties, thermal expansion coefficients, and densities) of both liquid water and ice polymorphs, but also surface tensions, with an accuracy very similar to TIP4P/2005, while performing very well for dielectric constants over a wide range of pressures and temperatures. On the other hand, TIP4P/2005 provides a better description of phase boundaries, including liquid-vapor and freezing transitions. However, the accurate prediction of dielectric constants allows TIP4P/ɛ to describe densities of NaCl solutions for models parameterized to their crystal and melt properties only. This is achieved without the need to rescale charges, modify the Lorentz-Berthelot rule, or tune the ion's Lennard-Jones parameters. Our findings hinge on the significance of dielectric constants as a target property and show that a robust parameterization can be achieved without invoking the concept of charge scaling.Ł.B. would like to thank the Polish National Agency for Academic Exchange, under Grant No. BPN/BEK/2023/1/00006 Bekker 2023. C.A.D. acknowledges the predoctoral fellowship “Contratos Predoctorales de Personal Investigador en Formación” from the Universidad Complutense de Madrid (CT15/23) and additional funding from Ministerio de Ciencia, Innovación y Universidades (MICIU), under Grant No. FPU22/00869. L.G.M. would like to thank the AgenciaEstatal de Investigación (Ministerio de Ciencia y Economía) for the financial support under Grant No. PID2023-151751NBI00, funded by Grant No. MCIN/AEI/10.13039/501100011033. We also benefited from the generous allocation of computer time at the Academic Supercomputer Center (CI TASK) in Gdansk.Peer reviewedAmerican Institute of PhysicsPolish National Agency for Academic ExchangeUniversidad Complutense de MadridMinisterio de Ciencia, Innovación y Universidades (España)University of GdańskBaran, Łukasz [0000-0003-1777-1998]Dicu-Gohoreanu, Cosmin A. [0000-0003-2179-181X]MacDowell, Luis G. [0000-0003-1900-1241]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/398684http://arxiv.org/abs/2506.00153v2reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI//FPU22info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-151751NB-I00https://doi.org/10.1063/5.0283754Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3986842026-05-22T06:33:51Z
dc.title.none.fl_str_mv How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
title How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
spellingShingle How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
Baran, Łukasz
Physics - Soft Condensed Matter
Physics - app-ph
Physics - Chemical Physics
title_short How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
title_full How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
title_fullStr How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
title_full_unstemmed How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
title_sort How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung-Cheatham NaCl model
dc.creator.none.fl_str_mv Baran, Łukasz
Dicu-Gohoreanu, Cosmin A.
MacDowell, Luis G.
author Baran, Łukasz
author_facet Baran, Łukasz
Dicu-Gohoreanu, Cosmin A.
MacDowell, Luis G.
author_role author
author2 Dicu-Gohoreanu, Cosmin A.
MacDowell, Luis G.
author2_role author
author
dc.contributor.none.fl_str_mv Polish National Agency for Academic Exchange
Universidad Complutense de Madrid
Ministerio de Ciencia, Innovación y Universidades (España)
University of Gdańsk
Baran, Łukasz [0000-0003-1777-1998]
Dicu-Gohoreanu, Cosmin A. [0000-0003-2179-181X]
MacDowell, Luis G. [0000-0003-1900-1241]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Physics - Soft Condensed Matter
Physics - app-ph
Physics - Chemical Physics
topic Physics - Soft Condensed Matter
Physics - app-ph
Physics - Chemical Physics
description 18 pages, 9 figures, 6 tables
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/398684
http://arxiv.org/abs/2506.00153v2
url http://hdl.handle.net/10261/398684
http://arxiv.org/abs/2506.00153v2
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI//FPU22
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-151751NB-I00
https://doi.org/10.1063/5.0283754
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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