Isothermal Compressibility of SPC/E Water. Revision
NORTH CAROLINA UNIV AT CHAPEL HILL DEPT OF CHEMISTRY
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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.
- Inorganic Chemistry
- Fluid Mechanics