ISOTHERMAL COMPRESSIBILITY OF SPC/E WATER

被引：71

作者：

MOTAKABBIR, KA ^{[1
]}

BERKOWITZ, M ^{[1
]}

机构：

[1] UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 21期

关键词：

D O I：

10.1021/j100384a067

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 computer simulations on rigid SPC/E water molecules were performed. The goal of the simulations is to study the behavior of isothermal compressibility, which was calculated in the simulations at T = 298, 273, and 248 K. The calculated isothermal compressibilities at these temperatures display a trend contrary to the experimental observations. The hydrogen-bonded network in water was also investigated. No correlation between the temperature dependence of isothermal compressibility and the number of hydrogen-bonded pentagons was observed. © 1990 American Chemical Society.

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页码：8359 / 8362

页数：4

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