Transport properties of bulk water at 243-550 K: a Comparative molecular dynamics simulation study using SPC/E, TIP4P, and TIP4P/2005 water models

被引：25

作者：

Lee, Song Hi ^{[1
]}

Kim, Jahun ^{[2
]}

机构：

[1] Pusan Natl Univ, Chem Inst Funct Mat, Pusan, South Korea

[2] Kyungsung Univ, Ctr Instrumental Anal, Pusan, South Korea

来源：

MOLECULAR PHYSICS | 2019年 / 117卷 / 14期

关键词：

Molecular dynamics simulation; SPC/E; TIP4P; 2005; Green-Kubo formula; transport properties; SHEAR VISCOSITY; LIQUID WATER; COMPUTER-SIMULATIONS; TEMPERATURE-DEPENDENCE; DIFFUSION-COEFFICIENTS; THERMAL-CONDUCTIVITY; POTENTIAL FUNCTIONS; SELF-DIFFUSION; EQUILIBRIUM; DENSITY;

D O I：

10.1080/00268976.2018.1562123

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：

Molecular dynamics simulations of various water models - SPC/E (extended simple point charge), TIP4P (transferable intermolecular potential 4 points), and TIP4P/2005 - have been carried out in the canonical (NVT fixed) ensemble over the range of temperatures 243-550 K with Ewald summation. The transport properties (self-diffusion coefficients D, viscosities eta, and thermal conductivities lambda) of SPC/E, TIP4P, and TIP4P/2005 water were evaluated at 243-550 K and compared with experimental data. The temperature dependence of transport properties of SPC/E, TIP4P and TIP4P/2005 water was discussed to determine how reliable the models are over this temperature range. [GRAPHICS] .

引用

页码：1926 / 1933

页数：8

共 68 条

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