TITLE

Existence of a density maximum in extended simple point charge water

AUTHOR(S)
Báez, Luis A.; Clancy, Paulette
PUB. DATE
December 1994
SOURCE
Journal of Chemical Physics;12/1/1994, Vol. 101 Issue 11, p9837
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Simulations of water using the exnteded simple point charge (SPC/E) model at temperatures between 190 and 330 K were performed using molecular dynamics techniques. A maximum in the density at 1 bar pressure was found to occur at 235 K. The energies and diffusivities are also reported. The SPC/E-modeled water exhibits a glass transition ∼177 K. No crystallization events were observed during the course of the long simulations. © 1994 American Institute of Physics.
ACCESSION #
7610382

 

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