A new order parameter for tetrahedral configurations

被引：469

作者：

Chau, PL ^{[1
]}

Hardwick, AJ

机构：

[1] Kobenhavns Univ, HC Orsted Inst, Kemisk Lab 3, DK-2100 Kobenhavn O, Denmark

[2] British Telecommun PLC, Labs, Martlesham Heath IP5 3RE, England

来源：

MOLECULAR PHYSICS | 1998年 / 93卷 / 03期

关键词：

D O I：

10.1080/002689798169195

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 new order parameter, S, is introduced to test for tetrahedral configurations. It is applied to analyse the results of three simulations: (1) molecular dynamics simulation of ice Ih (hexagonal ice) at 200 K, using the SPC/E water potential; (2) Monte Carlo simulation of aqueous solution of methane, using the OPLS methane potential and the TIP4P water potential; and (3) Monte Carlo simulation of Lennard-Jones spheres. The quasi-tetrahedral configurations of water molecules in different states can be adequately described using S.

引用

页码：511 / 518

页数：8

共 22 条

[1] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS
BERENDSEN, HJC
GRIGERA, JR
STRAATSMA, TP
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) : 6269 - 6271
[2] GEOMETRICAL APPROACH TO THE STRUCTURE OF LIQUIDS
BERNAL, JD
[J]. NATURE, 1959, 183 (4655) : 141 - 147
[3] BERNAL JD, 1936, T FARADAY SOC, V33, P27
[4] Chau PL, 1996, MOL PHYS, V89, P1033, DOI 10.1080/00268979609482522
[5] ERROR-ESTIMATES ON AVERAGES OF CORRELATED DATA
FLYVBJERG, H
PETERSEN, HG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (01) : 461 - 466
[6] Classical and quantum mechanical studies of ice Ih near the melting temperature
Gai, HD
Schenter, GK
Garrett, BC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (02) : 680 - 685
[7] EXPLICIT EQUATION FOR THE RADIAL-DISTRIBUTION FUNCTION OF A DENSE LENNARD-JONES FLUID
GOLDMAN, S
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (23) : 3033 - 3037
[8] Unit cells for the simulation of hexagonal ice
Hayward, JA
Reimers, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (04) : 1518 - 1529
[9] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS
HOOVER, WG
[J]. PHYSICAL REVIEW A, 1985, 31 (03): : 1695 - 1697
[10] COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER
JORGENSEN, WL
CHANDRASEKHAR, J
MADURA, JD
IMPEY, RW
KLEIN, ML
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) : 926 - 935

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