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Title

Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model

AuthorsNoya, Eva G. CSIC ORCID; Vega, Carlos; Sesé, Luis M.; Ramírez, Rafael CSIC ORCID
Issue Date30-Sep-2009
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 131(12): 124518 (2009)
AbstractPath integral simulations have been performed to determine the temperature of the maximum in density of water of the rigid, nonpolarizable TIP4PQ/2005 model treating long range Coulombic forces with the reaction field method. A maximum in density is found at 280 K, just 3 K above the experimental value. In tritiated water the maximum occurs at a temperature about 12 K higher than in water, in reasonable agreement with the experimental result. Contrary to the usual assumption that the maximum in classical water is about 14 K above that in water, we found that for TIP4PQ/2005 this maximum is about 30 K above. For rigid water models the internal energy and the temperature of maximum density do not follow a linear behavior when plotted as a function of the inverse of the hydrogen mass. In addition, it is shown that, when used with Ewald sums, the TIP4PQ/2005 reproduces quite nicely not only the maximum in density of water, but also the liquid densities, the structure of liquid water and the vaporization enthalpy. It was shown in a previous work that it also reproduces reasonably well the density and relative stabilities of ices. Therefore the TIP4PQ/2005 model, while still simple, allows one to analyze the interplay between quantum effects related to atomic masses and intermolecular forces in water.
Description5 pages, 4 figures, 2 tables.
Publisher version (URL)http://dx.doi.org/10.1063/1.3239471
URIhttp://hdl.handle.net/10261/21943
DOI10.1063/1.3239471
ISSN0021-9606
Appears in Collections:(ICMM) Artículos

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