期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3239471
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资金
- DGI (Spain) [FIS2007-66079-C02-01, FIS2006-12117-C04-03]
- Comunidad Autonoma de Madrid [S-0505/ESP/0299]
Path 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. (C) 2009 American Institute of Physics. [doi:10.1063/1.3239471]
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