Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials

被引:71
作者
Koyama, Y [1 ]
Tanaka, H
Gao, GT
Zeng, XC
机构
[1] Okayama Univ, Fac Sci, Dept Chem, Okayama 7008530, Japan
[2] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA
[3] Univ Nebraska, Ctr Mat Res & Anal, Lincoln, NE 68588 USA
关键词
D O I
10.1063/1.1801272
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A method of free energy calculation is proposed, which enables to cover a wide range of pressure and temperature. The free energies of proton-disordered hexagonal ice (ice Ih) and liquid water are calculated for the TIP4P [J. Chem. Phys. 79, 926 (1983)] model and the TIP5P [J. Chem. Phys. 112, 8910 (2000)] model. From the calculated free energy curves, we determine the melting point of the proton-disordered hexagonal ice at 0.1 MPa (atmospheric pressure), 50 MPa, 100 MPa, and 200 MPa. The melting temperatures at atmospheric pressure for the TIP4P ice and the TIP5P ice are found to be about T-m=229 K and T-m=268 K, respectively. The melting temperatures decrease as the pressure is increased, a feature consistent with the pressure dependence of the melting point for realistic proton-disordered hexagonal ice. We also calculate the thermal expansivity of the model ices. Negative thermal expansivity is observed at the low temperature region for the TIP4P ice, but not for the TIP5P ice at the ambient pressure. (C) 2004 American Institute of Physics.
引用
收藏
页码:7926 / 7931
页数:6
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