The ice/water interface: Density-temperature phase diagram for the SPC/E model of liquid water

被引：58

作者：

Bryk, T

Haymet, ADJ

机构：

[1] Univ Houston, Dept Chem, Houston, TX 77204 USA

[2] Natl Acad Sci Ukraine, Inst Condensed Matter Phys, UA-79011 Lvov, Ukraine

[3] CSIRO Marine Res, Hobart, Tas 7001, Australia

来源：

MOLECULAR SIMULATION | 2004年 / 30卷 / 2-3期

关键词：

phase diagram; melting temperature; water; ice;

D O I：

10.1080/0892702031000152172

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 density-temperature diagram for SPC/E water at one bar pressure is studied with correct treatment of long-range potentials. The density maximum was obtained at temperature 240 K. The melting temperature for ice 1 h is estimated to be 225+/-5 K from the simulations of ice/water coexistence. A local order parameter for ice/water interface is discussed.

引用

页码：131 / 135

页数：5

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