Molecular Dynamics Study of Water in Trans-Critical Region (Analysis of Microscopic Structure)

Taku Ohara; Toshio Aihara; Susumu Kotake

doi:10.1299/kikaib.59.1658

Molecular Dynamics Study of Water in Trans-Critical Region (Analysis of Microscopic Structure)

Taku Ohara, Toshio Aihara, Susumu Kotake

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

Abstract

A molecular dynamics (MD) study was performed on water in wide ranges of temperatures and densities. The vapor-liquid coexistence region and near-critical region are intensively studied. By applying the Carravetta-Clementi (CC) potential model for the intermolecular potential function, the pressure and enthalpy responses to temperature and density were obtained. Microscopic information on the molecular structure and behavior, including the velocity auto-correlation and the formation of dimers and clusters, is also presented.

Original language	English
Pages (from-to)	1658-1663
Number of pages	6
Journal	Transactions of the Japan Society of Mechanical Engineers Series B
Volume	59
Issue number	561
DOIs	https://doi.org/10.1299/kikaib.59.1658
Publication status	Published - 1993 Jan 1
Externally published	Yes

Keywords

Cluster
Critical Point
Dimer
Molecular Dynamics
Super-Critical
Water

ASJC Scopus subject areas

Condensed Matter Physics
Mechanical Engineering

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AB - A molecular dynamics (MD) study was performed on water in wide ranges of temperatures and densities. The vapor-liquid coexistence region and near-critical region are intensively studied. By applying the Carravetta-Clementi (CC) potential model for the intermolecular potential function, the pressure and enthalpy responses to temperature and density were obtained. Microscopic information on the molecular structure and behavior, including the velocity auto-correlation and the formation of dimers and clusters, is also presented.

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