English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/20511
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Heat capacity of water: A signature of nuclear quantum effects

AutorVega, C. ; Conde, María M.; McBride, Carl ; Abascal, José Luis F.; Noya, Eva G. ; Ramírez, Rafael ; Sesé, Luis M.
Palabras clavewater
quantum
simulation
thermodynamic
Fecha de publicación22-ene-2010
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics
Serie132
046101
ResumenIn 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.
Versión del editorhttp://link.aip.org/link/?JCPSA6/132/046101/1
URIhttp://hdl.handle.net/10261/20511
DOI10.1063/1.3298879
Aparece en las colecciones: (ICMM) Artículos
(IQFR) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
JChemPhys_132_046101.pdf78,5 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.