The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study

11 pags., 7 figs., 5 tabs.

Detalles Bibliográficos
Autores: González-Salgado, D., Troncoso, J., Lomba, Enrique
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/221876
Acceso en línea:http://hdl.handle.net/10261/221876
Access Level:acceso abierto
Palabra clave:Temperature of maximum density
Water
Amino acids
Molecular dynamics
http://metadata.un.org/sdg/6
Ensure availability and sustainable management of water and sanitation for all
id ES_7f30f68d3598c4d11f619df45a5cee7e
oai_identifier_str oai:digital.csic.es:10261/221876
network_acronym_str ES
network_name_str España
repository_id_str
spelling The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics studyGonzález-Salgado, D.Troncoso, J.Lomba, EnriqueTemperature of maximum densityWaterAmino acidsMolecular dynamicshttp://metadata.un.org/sdg/6Ensure availability and sustainable management of water and sanitation for all11 pags., 7 figs., 5 tabs.The temperature of maximum density (TMD) for aqueous solutions of seven amino acids has been experimentally determined by means of density measurements versus temperature. The selected amino acids have been arginine, cysteine, glutamic acid, glutamine, lysine, methionine, and threonine. The TMD dependence against composition has been obtained from the experimental data and characterized through the Despretz constant. All amino acids induce a depression in the TMD as compared with that of pure water. If the mole fraction is selected as composition variable, a clear dependence against amino acid molar mass is observed, which disappears when TMDs are represented versus mass fraction; almost all data shrink onto a single straight line. It must be pointed out that the TMD depressions for all studied amino acids are quite larger than those previously observed for proteins. This suggests that TMDs for proteins cannot be explained as a simple, additive result of its constituents, and, therefore complex cooperative phenomena seem to take place. The partial molar volume at infinite dilution has been obtained from density data, and a consistency test between its temperature dependence and that of temperature of maximum density versus composition has been performed, obtaining satisfactory results. A molecular dynamics study for all the studied systems has been also carried out. Amino acids have been modeled through the OPLS-AA force field, whereas the TIP4P/2005 model was used for water. The temperature of maximum density and partial molar volume have been calculated from the simulated density, and the results are compared with experimental data. Although the agreement is only fair, similar qualitative trends were obtained. The simulated Despretz constants are smaller than the experimental ones, a result that was already previously observed for methanol aqueous solutions. A structural analysis of water molecules in solution along the MD trajectories showed no enhancement of ice-like structures in complete agreement with the TMD decrease with concentration.The authors acknowledge financial support from the AgenciaEstatal de Investigacion and Fondo Europeo de Desarrollo Regional(FEDER) under grant No. FIS2017-89361-C3.Elsevier BVMinisterio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2020202020202020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/221876reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-89361-C3http://dx.doi.org/10.1016/j.fluid.2020.112703Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2218762026-05-22T06:33:51Z
dc.title.none.fl_str_mv The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
title The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
spellingShingle The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
González-Salgado, D.
Temperature of maximum density
Water
Amino acids
Molecular dynamics
http://metadata.un.org/sdg/6
Ensure availability and sustainable management of water and sanitation for all
title_short The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
title_full The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
title_fullStr The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
title_full_unstemmed The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
title_sort The temperature of maximum density for amino acid aqueous solutions. An experimental and molecular dynamics study
dc.creator.none.fl_str_mv González-Salgado, D.
Troncoso, J.
Lomba, Enrique
author González-Salgado, D.
author_facet González-Salgado, D.
Troncoso, J.
Lomba, Enrique
author_role author
author2 Troncoso, J.
Lomba, Enrique
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Temperature of maximum density
Water
Amino acids
Molecular dynamics
http://metadata.un.org/sdg/6
Ensure availability and sustainable management of water and sanitation for all
topic Temperature of maximum density
Water
Amino acids
Molecular dynamics
http://metadata.un.org/sdg/6
Ensure availability and sustainable management of water and sanitation for all
description 11 pags., 7 figs., 5 tabs.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020
2020
2020
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/10261/221876
url http://hdl.handle.net/10261/221876
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-89361-C3
http://dx.doi.org/10.1016/j.fluid.2020.112703
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
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
_version_ 1869411806005428224
score 15,811543

Similares en LA Referencia