Can simple models describe the phase diagram of water?

被引:104
作者
Vega, C [1 ]
Abascal, JLF [1 ]
Sanz, E [1 ]
MacDowell, LG [1 ]
McBride, C [1 ]
机构
[1] Univ Complutense Madrid, Dept Quim Fis, Fac Ciencias Quim, Madrid 28040, Spain
关键词
D O I
10.1088/0953-8984/17/45/013
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The melting point of ice I-h for the TIP3P, SPC, SPC/E, TIP4P, TIP4P/Ew and TIP5P models has been determined by computer simulation. It has been found that the melting points Of ice Ih for these models are 146, 190, 215, 232, 245 and 274 K respectively. Thus from the models of water available so far only TIP5P reproduces the experimental melting point of water. The relative stability of ice 11 with respect to ice Ih at the normal melting point has also been considered. Ice 11 is more stable than ice Ih for the TIP3P, SPC, SPC/E and TIP5P models. Only for the TIP4P and TIP4P/Ew models is ice Ih more stable than ice 11 at low pressures. The complete phase diagram for the SPC/E, TIP4P and TIP5P models has been computed. It has been found that SPC/E and TIP5P do not correctly describe the phase diagram of water. However, TIP4P provides a qualitatively correct description of the phase diagram of water. A slight modification of the parameters of the TIP4P model yields a new model, denoted as TIP4P/ice, which reproduces the experimental melting point of water and provides an excellent description of the densities of all ice phases.
引用
收藏
页码:S3283 / S3288
页数:6
相关论文
共 48 条
[1]   A potential model for the study of ices and amorphous water:: TIP4P/Ice -: art. no. 234511 [J].
Abascal, JLF ;
Sanz, E ;
Fernández, RG ;
Vega, C .
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (23)
[2]  
Allen M. P., 2009, Computer Simulation of Liquids
[3]   A molecular dynamics study of ices III and V using TIP4P and TIP5P water models [J].
Ayala, RB ;
Tchijov, V .
CANADIAN JOURNAL OF PHYSICS, 2003, 81 (1-2) :11-16
[4]   PHASE-EQUILIBRIA IN EXTENDED SIMPLE POINT-CHARGE ICE-WATER SYSTEMS [J].
BAEZ, LA ;
CLANCY, P .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (22) :9744-9755
[5]   Structure of water; A Monte Carlo calculation [J].
Barker, J. A. ;
Watts, R. O. .
CHEMICAL PHYSICS LETTERS, 1969, 3 (03) :144-145
[6]   THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].
BERENDSEN, HJC ;
GRIGERA, JR ;
STRAATSMA, TP .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271
[7]  
BERENDSEN HJC, 1982, INTERMOLECULAR FORCE, P331
[8]   A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions [J].
Bernal, JD ;
Fowler, RH .
JOURNAL OF CHEMICAL PHYSICS, 1933, 1 (08) :515-548
[9]   Water, in the liquid and five solid forms, under pressure [J].
Bridgman, PW .
PROCEEDINGS OF THE AMERICAN ACADEMY OF ARTS AND SCIENCES, 1912, 47 (13/22) :441-558
[10]   Simulations of H2O solid, liquid, and clusters, with an emphasis on ferroelectric ordering transition in hexagonal ice [J].
Buch, V ;
Sandler, P ;
Sadlej, J .
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (44) :8641-8653