Isothermal Compressibility of SPC/E Water. Revision

Abstract

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 248K. 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. Keywords: Molecular dynamics computer simulation, Hydrogen bonded, Network, Anomalies in compressibility, Thermodynamics, Fluid mechanics, Water.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 1990
Accession Number
ADA222723

Entities

People

  • K. Motakabbir
  • M. Berkowitz

Organizations

  • University of North Carolina at Chapel Hill

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Algorithms
  • Chemistry
  • Compressive Properties
  • Computational Science
  • Computer Simulations
  • Computers
  • Dynamics
  • Equation-Based Simulations
  • Hydrogen
  • Hydrogen Bonds
  • Isotherms
  • Low Temperature
  • Molecular Dynamics
  • North Carolina
  • Polygons
  • Simulations

Readers

  • Atmospheric Science / Meteorology, specifically Wind Wave Turbulence.
  • Computational Fluid Dynamics (CFD)
  • Thin Film Deposition Science.