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Title

Heat capacity of water: A signature of nuclear quantum effects

AuthorsVega, C. ; Conde, María M.; McBride, Carl ; Abascal, José Luis F.; Noya, Eva G. ; Ramírez, Rafael ; Sesé, Luis M.
Keywordswater
quantum
simulation
thermodynamic
Issue Date22-Jan-2010
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics
Series132
046101
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.
Publisher version (URL)http://link.aip.org/link/?JCPSA6/132/046101/1
URIhttp://hdl.handle.net/10261/20511
DOI10.1063/1.3298879
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