Can the density maximum of water be found by computer simulation?

Path integral molecular dynamics (PIMD) simulations of the extended simple point charge (SPC/E) model of liquid water (both H2O and D2O) have been performed in order to find the temperature at which the maximum liquid density is obtained. For comparison, purely classical SPC and SPC/E water have als...

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Veröffentlicht in:	The Journal of chemical physics 1994-05, Vol.100 (9), p.6692-6699
Hauptverfasser:	Billeter, S. R., King, P. M., van Gunsteren, W. F.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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