Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields

11 pages, 6 figures, 1 table

Detalles Bibliográficos
Autores: Cassinello, Guillermo, Noya, Eva G., Sanz, Eduardo, Lamas, Cintia P.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2024
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/374428
Acceso en línea:http://hdl.handle.net/10261/374428
https://api.elsevier.com/content/abstract/scopus_id/85203360342
Access Level:acceso abierto
Palabra clave:Direct coexistence
Molecular dynamics
NaCl
Phase diagram
Water
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spelling Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fieldsCassinello, GuillermoNoya, Eva G.Sanz, EduardoLamas, Cintia P.Direct coexistenceMolecular dynamicsNaClPhase diagramWater11 pages, 6 figures, 1 tableThis study evaluates the capabilities of two new ion force fields (Tanaka [Yagasaki et al. JCTC 2020] and Madrid-2019 [Zerón et al. JCP 2019]) in conjunction with the TIP4P/2005 model for water in reproducing the NaCl–water phase diagram using molecular dynamics direct coexistence simulations. The performance of those force-fields is critically compared with the phase diagram recently reported for the Joung Cheatham-TIP4P/2005 force-field [Bianco et al. JCP 2022]. Excellent agreement between the three force-fields and experiments is found for the ice-solution line due to the dominance of the water model in the location of this line. For the NaCl-solution line, the Tanaka and the Madrid-2019 models accurately predict solubility at ambient temperature, but they underestimate somewhat the experimental line as temperature increases. The JC model underestimates NaCl solubility both at ambient and at high temperatures. All models underestimate the stability of the NaCl·2H (Formula presented.) O solid, which remains metastable with respect to NaCl. Equilibration of the NaCl·2H (Formula presented.) O-solution system is challenging at low temperatures due to the slow diffusion of concentrated NaCl solutions. The phase diagrams obtained serve as a foundation for studying crystal nucleation, and solid-solution interfaces, and provide very valuable information for the development of imporved NaCl–H (Formula presented.) O force-fields.This project has been funded by grants PID2022-136919NB-C31 and PID2020-115722GB-C21 from the Agencia Estatal de Investigación. The authors acknowledge the computerresources and technical assistance provided by the RES.Peer reviewedTaylor & FrancisMinisterio de Ciencia e Innovación (España)Red Española de SupercomputaciónCassinello, Guillermo [0009-0008-5846-9713]Noya, Eva G. [0000-0002-6359-1026]Sanz, Eduardo [0000-0001-6474-5835]Lamas, Cintia P. [0000-0001-9453-1205]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/374428https://api.elsevier.com/content/abstract/scopus_id/85203360342reponame: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/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-136919NB-C31info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-115722GB-C21Molecular Physicshttps://doi.org/10.1080/00268976.2024.2398133Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3744282026-05-22T06:33:51Z
dc.title.none.fl_str_mv Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
title Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
spellingShingle Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
Cassinello, Guillermo
Direct coexistence
Molecular dynamics
NaCl
Phase diagram
Water
title_short Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
title_full Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
title_fullStr Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
title_full_unstemmed Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
title_sort Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
dc.creator.none.fl_str_mv Cassinello, Guillermo
Noya, Eva G.
Sanz, Eduardo
Lamas, Cintia P.
author Cassinello, Guillermo
author_facet Cassinello, Guillermo
Noya, Eva G.
Sanz, Eduardo
Lamas, Cintia P.
author_role author
author2 Noya, Eva G.
Sanz, Eduardo
Lamas, Cintia P.
author2_role author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Red Española de Supercomputación
Cassinello, Guillermo [0009-0008-5846-9713]
Noya, Eva G. [0000-0002-6359-1026]
Sanz, Eduardo [0000-0001-6474-5835]
Lamas, Cintia P. [0000-0001-9453-1205]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Direct coexistence
Molecular dynamics
NaCl
Phase diagram
Water
topic Direct coexistence
Molecular dynamics
NaCl
Phase diagram
Water
description 11 pages, 6 figures, 1 table
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/374428
https://api.elsevier.com/content/abstract/scopus_id/85203360342
url http://hdl.handle.net/10261/374428
https://api.elsevier.com/content/abstract/scopus_id/85203360342
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/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-136919NB-C31
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-115722GB-C21
Molecular Physics
https://doi.org/10.1080/00268976.2024.2398133
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Taylor & Francis
publisher.none.fl_str_mv Taylor & Francis
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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