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A temperature of maximum density in soft sticky dipole water

✍ Scribed by Ming-Liang Tan; Justin T. Fischer; Amalendu Chandra; Bernard R. Brooks; Toshiko Ichiye

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
222 KB
Volume
376
Category
Article
ISSN
0009-2614

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✦ Synopsis

A temperature of maximum density near 260 K at 1 atm has been found for the soft sticky dipole (SSD) water model in molecular dynamics simulations. The parameters of SSD have been optimized to reproduce the density of water as well as other structural, thermodynamic, dielectric, and dynamic properties at room temperature and 1 atm. Remarkably, this simple model is able to reproduce the anomalous temperature dependence of the density using parameters optimized at room temperature. Furthermore, these results indicate that the tetrahedral nature of water is important in determining this anomalous behavior.

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