Molecular dynamics simulation of sub- and supercritical water with a new interaction potential

被引：8

作者：

Petrenko, V. E. ^{[1
]}

Antipova, M. L. ^{[1
]}

Ved, O. V. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solut Chem, Ivanovo, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 81卷 / 12期

关键词：

D O I：

10.1134/S0036024407120187

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 molecular dynamics experiment was performed for water under sub- and supercritical conditions with a new interaction potential including the nonelectrostatic H-bond component. The internal energy, self-diffusion coefficient, mean number of H-bonds per water molecule, and distributions of molecules according to the number of H-bonds were calculated over a wide temperature range at pressures of 50 and 100 MPa. The temperature dependences of these properties were analyzed.

引用

页码：2016 / 2023

页数：8

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