The melting temperature of the six site potential model of water

被引：68

作者：

Abascal, Jose L. F. ^{[1
]}

Garcia Fernandez, Ramon

Vega, Carlos

Carignano, Marcelo A.

机构：

[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain

[2] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 16期

关键词：

D O I：

10.1063/1.2360276

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：

The melting temperature of the six site potential of water is calculated using two different methods. The first one combines free energy calculations with Hamiltonian Gibbs-Duhem integration. The second method is based on the evolution (melting or freezing) of an explicit liquid-ice interface. Both methods yield very similar results, so we propose 289 K as the melting temperature of the model.© 2006 American Institute of Physics.

引用

页数：2

共 23 条

[11] The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface
Fernández, RG
Abascal, JLF
Vega, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (14)
[12] Unit cells for the simulation of hexagonal ice
Hayward, JA
Reimers, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (04) : 1518 - 1529
[13] DIRECT EVALUATION OF PHASE COEXISTENCE BY MOLECULAR SIMULATION VIA INTEGRATION ALONG THE SATURATION LINE
KOFKE, DA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (05) : 4149 - 4162
[14] A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
Mahoney, MW
Jorgensen, WL
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (20) : 8910 - 8922
[15] The melting lines of model systems calculated from coexistence simulations
Morris, JR
Song, XY
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (21) : 9352 - 9358
[16] Anisotropy in growth kinetics at interfaces between proton-disordered hexagonal ice and water:: A molecular dynamics study using the six-site model of H2O
Nada, H
Furukawa, Y
[J]. JOURNAL OF CRYSTAL GROWTH, 2005, 283 (1-2) : 242 - 256
[17] An intermolecular potential model for the simulation of ice and water near the melting point:: A six-site model of H2O
Nada, H
van der Eerden, JPJM
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (16) : 7401 - 7413
[18] Phase diagram of water from computer simulation
Sanz, E
Vega, C
Abascal, JLF
MacDowell, LG
[J]. PHYSICAL REVIEW LETTERS, 2004, 92 (25) : 255701 - 1
[19] Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum
Sturgeon, JB
Laird, BB
[J]. PHYSICAL REVIEW B, 2000, 62 (22) : 14720 - 14727
[20] GROMACS: Fast, flexible, and free
Van der Spoel, D
Lindahl, E
Hess, B
Groenhof, G
Mark, AE
Berendsen, HJC
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (16) : 1701 - 1718

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