Accession Number:

ADA222723

Title:

Isothermal Compressibility of SPC/E Water. Revision

Descriptive Note:

Interim rept.

Corporate Author:

NORTH CAROLINA UNIV AT CHAPEL HILL DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1990-04-01

Pagination or Media Count:

22.0

Abstract:

Molecular dynamics computer simulations on rigid SPCE water molecules were performed. The goal of the simulations is to study the behavior of isothermal compressibility, which was calculated in the simulations at T298, 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.

Subject Categories:

  • Inorganic Chemistry
  • Fluid Mechanics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE