The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models

被引：31

作者：

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

Vega, C. ^{[1
]}

机构：

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

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2007年 / 9卷 / 22期

关键词：

D O I：

10.1039/b703873a

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：

It is shown that quadrupolar interactions play a determinant role in the melting temperatures of common water models and that there is a simple relationship between the strength of the quadrupolar forces and the position of the negative charge; our conclusion is that acceptable predictions for the melting temperature can only be obtained when the negatively charged site is shifted from the oxygen atom towards the hydrogens.

引用

页码：2775 / 2778

页数：4

共 32 条

[1] A general purpose model for the condensed phases of water: TIP4P/2005 [J].

Abascal, JLF ;

Vega, C .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (23)

[2] 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)

[3] Electric fields in ice and near water clusters [J].

Batista, ER ;

Xantheas, SS ;

Jónsson, H .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (07) :3285-3292

[4]

Berendsen H. J. C., 1981, INTERMOLECULAR FORCE, P331, DOI [DOI 10.1007/978-94-015-7658, DOI 10.1007/978-94-015-7658-1_21]

[5] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271

[6] FLUIDS OF POLARIZABLE HARD-SPHERES WITH DIPOLES AND TETRAHEDRAL QUADRUPOLES - INTEGRAL-EQUATION RESULTS WITH APPLICATION TO LIQUID WATER [J].

CARNIE, SL ;

PATEY, GN .

MOLECULAR PHYSICS, 1982, 47 (05) :1129-1151

[7] Dynamical properties of the soft sticky dipole-quadrupole-octupole water model: A molecular dynamics study [J].

Chowdhuri, Snehasis ;

Tan, Ming-Liang ;

Ichiye, Toshiko .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (14)

[8] The electrostatic properties of water molecules in condensed phases:: an ab initio study [J].

Delle Site, L ;

Alavi, A ;

Lynden-Bell, RM .

MOLECULAR PHYSICS, 1999, 96 (11) :1683-1693

[9] The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface [J].

Fernández, RG ;

Abascal, JLF ;

Vega, C .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (14)

[10] Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water [J].

Head-Gordon, Teresa ;

Rick, Steven W. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (01) :83-91

← 1 2 3 4 →