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dc.contributor.authorVega, C.-
dc.contributor.authorConde, María M.-
dc.contributor.authorMcBride, Carl-
dc.contributor.authorAbascal, José Luis F.-
dc.contributor.authorNoya, Eva G.-
dc.contributor.authorRamírez, Rafael-
dc.contributor.authorSesé, Luis M.-
dc.date.accessioned2010-02-01T10:38:10Z-
dc.date.available2010-02-01T10:38:10Z-
dc.date.issued2010-01-22-
dc.identifier.citationJournal of Chemical Physicsen_US
dc.identifier.urihttp://hdl.handle.net/10261/20511-
dc.description.abstractIn this note we present results for the heat capacity at constant pressure for the TIP4PQ/2005 model, as obtained from path integral simulations. The model does a rather good job of describing both the heat capacity of ice I$_h$ and of liquid water. Classical simulations using the TIP4P/2005, TIP3P, TIP4P, TIP4P-Ew, SPC/E and TIP5P models are unable to reproduce the heat capacity of water. Given that classical simulations do not satisfy the third law of thermodynamics, one would expect such a failure at low temperatures. However, it seems that for water, nuclear quantum effects influence the heat capacities all the way up to room temperature. The failure of classical simulations to reproduce C_p points to the necessity of incorporating nuclear quantum effects to describe this property accurately.en_US
dc.description.sponsorshipMinisterio de Educacion y Ciencia (FIS2007-66079-C02-01 and FIS2006-12117-C03) y Comunidad Autonoma de Madrid (S-0505/ESP/0299)en_US
dc.format.extent80381 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.ispartofseries132en_US
dc.relation.ispartofseries046101en_US
dc.rightsopenAccessen_US
dc.subjectwateren_US
dc.subjectquantumen_US
dc.subjectsimulationen_US
dc.subjectthermodynamicen_US
dc.titleHeat capacity of water: A signature of nuclear quantum effectsen_US
dc.typeartículoen_US
dc.identifier.doi10.1063/1.3298879-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://link.aip.org/link/?JCPSA6/132/046101/1en_US
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