期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4737862
关键词
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资金
- Ministerio de Ciencia e Innovacion (Spain) [FIS2009-12721-C04-04]
- Comunidad Autonoma de Madrid [MODELICO-CM/S2009ESP-1691]
- Stony Brook by (U.S.) Department of Energy (DOE) [DE-FG02-09ER16052, DE-SC0003871]
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information at a fraction of the computational cost of standard simulation methods, and at the same time permits studying quantum effects related to zero-point vibrations of the atoms. Specifically, we have studied the crystal volume, bulk modulus, kinetic energy, enthalpy, and heat capacity of the three ice phases as a function of temperature and pressure. The flexible q-TIP4P/F model of water was employed for this study, although the results concerning the capability of the quasi-harmonic approximation are expected to be valid independently of the employed water model. The quasi-harmonic approximation reproduces with reasonable accuracy the results of quantum and classical simulations showing an improved agreement at low temperatures (T< 100 K). This agreement does not deteriorate as a function of pressure as long as it is not too close to the limit of mechanical stability of the ice phases. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737862]
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