Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/46219
Campo DC Valoridioma
dc.contributor.authorMedina, J. S.en_US
dc.contributor.authorProsmiti, R.en_US
dc.contributor.authorVillarreal, P.en_US
dc.contributor.authorDelgado-Barrio, G.en_US
dc.contributor.authorWinter, G.en_US
dc.contributor.authorGonzalez, B.en_US
dc.contributor.authorAlemán, J. V.en_US
dc.contributor.authorCollado, C.en_US
dc.date.accessioned2018-11-23T02:27:41Z-
dc.date.available2018-11-23T02:27:41Z-
dc.date.issued2011en_US
dc.identifier.issn0301-0104en_US
dc.identifier.urihttp://hdl.handle.net/10553/46219-
dc.description.abstractMolecular dynamics (MD) simulations are carried out on a system of rigid or flexible water molecules at a series of temperatures between 273 and 368 K. Collective transport coefficients, such as shear and bulk viscosities are calculated, and their behavior is systematically investigated as a function of flexibility and temperature. It is found that by including the intramolecular terms in the potential the calculated viscosity values are in overall much better agreement, compared to earlier and recent available experimental data, than those obtained with the rigid SPC/E model. The effect of the intramolecular degrees of freedom on transport properties of liquid water is analyzed and the incorporation of polarizability is discussed for further improvements. To our knowledge the present study constitutes the first compendium of results on viscosities for pure liquid water, including flexible models, that has been assembleden_US
dc.languageengen_US
dc.relation.ispartofChemical Physicsen_US
dc.sourceChemical Physics [ISSN 0301-0104], v. 388 (1-2), p. 9-18en_US
dc.subject1206 Análisis numéricoen_US
dc.subject120326 Simulaciónen_US
dc.subject.otherLiquid water modelsen_US
dc.subject.otherMolecular dynamics simulationsen_US
dc.subject.otherViscosity calculationsen_US
dc.titleMolecular dynamics simulations of rigid and flexible water models: temperature dependence of viscosityen_US
dc.typeinfo:eu-repo/semantics/Articlees
dc.typeArticlees
dc.identifier.doi10.1016/j.chemphys.2011.07.001-
dc.identifier.scopus80052815053-
dc.identifier.isi000295827900002-
dc.contributor.authorscopusid35314925400-
dc.contributor.authorscopusid36657402000-
dc.contributor.authorscopusid6701808019-
dc.contributor.authorscopusid7003292455-
dc.contributor.authorscopusid35550188400-
dc.contributor.authorscopusid7202988477-
dc.contributor.authorscopusid55643744700-
dc.contributor.authorscopusid57213509344-
dc.contributor.authorscopusid55741972400-
dc.contributor.authorscopusid50361048800-
dc.description.lastpage18-
dc.identifier.issue1-2-
dc.description.firstpage9-
dc.relation.volume388-
dc.investigacionIngeniería y Arquitecturaen_US
dc.type2Artículoen_US
dc.contributor.daisngid2998272-
dc.contributor.daisngid304198-
dc.contributor.daisngid98218-
dc.contributor.daisngid97108-
dc.contributor.daisngid1266063-
dc.contributor.daisngid7321859-
dc.contributor.daisngid180019-
dc.contributor.daisngid7341487-
dc.contributor.wosstandardWOS:Medina, JS-
dc.contributor.wosstandardWOS:Prosmiti, R-
dc.contributor.wosstandardWOS:Villarreal, P-
dc.contributor.wosstandardWOS:Delgado-Barrio, G-
dc.contributor.wosstandardWOS:Winter, G-
dc.contributor.wosstandardWOS:Gonzalez, B-
dc.contributor.wosstandardWOS:Aleman, JV-
dc.contributor.wosstandardWOS:Collado, C-
dc.date.coverdateSeptiembre 2011-
dc.identifier.ulpgces
dc.description.sjr0,895
dc.description.jcr1,896
dc.description.sjrqQ2
dc.description.jcrqQ2
dc.description.scieSCIE
item.fulltextSin texto completo-
item.grantfulltextnone-
crisitem.author.deptGIR SIANI: Computación Evolutiva y Aplicaciones-
crisitem.author.deptIU Sistemas Inteligentes y Aplicaciones Numéricas-
crisitem.author.deptDepartamento de Matemáticas-
crisitem.author.deptGIR SIANI: Computación Evolutiva y Aplicaciones-
crisitem.author.deptIU Sistemas Inteligentes y Aplicaciones Numéricas-
crisitem.author.deptDepartamento de Matemáticas-
crisitem.author.deptGIR Tecnologías, Gestión y Biogeoquímica Ambiental-
crisitem.author.deptDepartamento de Química-
crisitem.author.orcid0000-0003-0890-7267-
crisitem.author.orcid0000-0002-7915-0655-
crisitem.author.orcid0000-0002-6237-2358-
crisitem.author.parentorgIU Sistemas Inteligentes y Aplicaciones Numéricas-
crisitem.author.parentorgIU Sistemas Inteligentes y Aplicaciones Numéricas-
crisitem.author.parentorgDepartamento de Química-
crisitem.author.fullNameWinter Althaus, Gabriel-
crisitem.author.fullNameGonzález Landín, Begoña-
crisitem.author.fullNameCollado Sánchez, Cayetano-
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