Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study

Physical Review Letters

Volumn 85, Issue 15, 2000, Pages 3245-3248

  Boero, Mauro ^a   Terakura, Kiyoyuki ^b,e   Ikeshoji, Tamio ^c   Liew, Chee Chin ^c   Parrinello, Michele ^d  

^a JT RES CENTER FOR ATOM TECHNOLOGY   (Japan)

^b NATL INST FOR ADV INTERDISC RES   (Japan)

^c TOHOKU NATL INDUST RES INSTITUTE   (Japan)

^d MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^e JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIELECTRIC PROPERTIES OF LIQUIDS; DIFFUSION; HIGH TEMPERATURE PROPERTIES; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; WATER;

AQUEOUS SOLVATION REACTION; CAR-PARRINELLO MOLECULAR DYNAMICS; THERMODYNAMICAL TUNING;

SUPERCRITICAL FLUIDS;

EID: 0034301178     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.3245     Document Type: Article

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