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Prog. Theor. Phys. Supplement No.138 (2000) pp. 259-261

Car-Parrinello Simulation of Water at Supercritical Conditions

Mauro Boero,^1,* Kiyoyuki Terakura,¹ Tamio Ikeshoji,² Chee Chin Liew² and Michele Parrinello³

¹ Joint Reserach Center for Atom Technology (JRCAT), 1-1-4 Higashi, Tsukuba 305-0046, Japan
² Tohoku National Industrial Research Institute (TNIRI), 4-2-1 Nigatake, Miyagino-ku, Sendai, 983-8551 Japan
³Max-Planck-Institut für Festkörperforschung, Heisenbergstr. 1 D-70569 Stuttgart, Germany

(Received October 11, 1999)

Abstract:

We present a first principles molecular dynamics study of water at the supercritical conditions T=647 K and ρ=0.322 g/cm³. At these conditions, the H-bonds are continuously broken and reformed in a dynamical fashion. We analyze the peculiar H-bond environment in terms of molecular configurations and dipole moment distribution. The latter shows that on average about half of the molecules still keep their gas phase character, not forming any H-bond, while the others cluster mostly in dimer and trimer configurations.

URL : http://ptp.ipap.jp/link?PTPS/138/259/
DOI : 10.1143/PTPS.138.259

^*Corresponding author. E-mail address: boero@jrcat.or.jp

[ Full Text PDF : FREE ACCESS (65K) ] Citation: Plain Text BiBTeX EndNote(RIS) RSS

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