Molecular Dynamics Study on Hydrogen Bond in Water (2nd Report, Analysis of Hydrogen Bond Network)

Taku Ohara; Toshio Aihara

doi:10.1299/kikaib.61.1107

Molecular Dynamics Study on Hydrogen Bond in Water (2nd Report, Analysis of Hydrogen Bond Network)

Taku Ohara, Toshio Aihara

IFS - Nanoscale Flow Research Division

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

A molecular dynamics study has been performed for water over wide ranges of temperature and density. The Carravetta-Clementi intermolecular potential model was applied for a system of 256 molecules. The liquid-vapor coexistence region, near-critical and supercritical regions, and region of high-density compressed liquid were extensively studied. The network of hydrogen bonds is analyzed in the present report. The size, temperature and density dependences, and structure of the network are presented in detail.

Original language	English
Pages (from-to)	1107-1113
Number of pages	7
Journal	Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
Volume	61
Issue number	583
DOIs	https://doi.org/10.1299/kikaib.61.1107
Publication status	Published - 1995

Keywords

Cluster
Hydrogen Bond
Molecular Dynamics
Network
Structure
Water

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10.1299/kikaib.61.1107

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AB - A molecular dynamics study has been performed for water over wide ranges of temperature and density. The Carravetta-Clementi intermolecular potential model was applied for a system of 256 molecules. The liquid-vapor coexistence region, near-critical and supercritical regions, and region of high-density compressed liquid were extensively studied. The network of hydrogen bonds is analyzed in the present report. The size, temperature and density dependences, and structure of the network are presented in detail.

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KW - Network

KW - Structure

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ER -

Molecular Dynamics Study on Hydrogen Bond in Water (2nd Report, Analysis of Hydrogen Bond Network)

Abstract

Keywords

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