LIQUID VAPOR INTERFACE OF TIP4P WATER - COMPARISON BETWEEN A POLARIZABLE AND A NONPOLARIZABLE MODEL

被引：76

作者：

MOTAKABBIR, KA

BERKOWITZ, ML

机构：

[1] Department of Chemistry, UNC-Chapel Hill, Chapel Hill

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 176卷 / 01期

关键词：

D O I：

10.1016/0009-2614(91)90010-7

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 computer simulation study of TIP4P water using a polarizable model and the standard TIP4P model was performed. We have found that polarization effects are of secondary importance in predicting the orientational structure in the liquid-vapor interface.

引用

收藏

页码：61 / 66

页数：6

相关论文

共 21 条

[11] NUMERICAL-INTEGRATION OF CARTESIAN EQUATIONS OF MOTION OF A SYSTEM WITH CONSTRAINTS - MOLECULAR-DYNAMICS OF N-ALKANES [J].

RYCKAERT, JP ;

CICCOTTI, G ;

BERENDSEN, HJC .

JOURNAL OF COMPUTATIONAL PHYSICS, 1977, 23 (03) :327-341

[12] A POLARIZABLE MODEL FOR WATER USING DISTRIBUTED CHARGE SITES [J].

SPRIK, M ;

KLEIN, ML .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (12) :7556-7560

[13] REACTION FIELD SIMULATION OF WATER [J].

STEINHAUSER, O .

MOLECULAR PHYSICS, 1982, 45 (02) :335-348

[14] IMPROVED SIMULATION OF LIQUID WATER BY MOLECULAR-DYNAMICS [J].

STILLINGER, FH ;

RAHMAN, A .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) :1545-1557

[15] STRUCTURE OF THE LIQUID VAPOR INTERFACE OF WATER [J].

TOWNSEND, RM ;

GRYKO, J ;

RICE, SA .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (09) :4391-4392

[16] WATER-LIKE PARTICLES AT SURFACES .1. THE UNCHARGED, UNPOLARIZED SURFACE [J].

VALLEAU, JP ;

GARDNER, AA .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4162-4170

[17]

VERLET L, 1967, PHYS REV, V98, P159

[18] POLARIZABLE WATER AT A HYDROPHOBIC WALL [J].

WALLQVIST, A .

CHEMICAL PHYSICS LETTERS, 1990, 165 (05) :437-442

[19] MOLECULAR-DYNAMICS OF THE WATER LIQUID VAPOR INTERFACE [J].

WILSON, MA ;

POHORILLE, A ;

PRATT, LR .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (19) :4873-4878

[20]

WTANABE K, 1989, CHEM PHYS, V131, P157