Density and temperature dependence of proton diffusion in water: A first-principles molecular dynamics study

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1775-1779

  Boero, Mauro ^a   Ikeshoji, Tamio ^b   Terakura, Kiyoyuki ^b,c  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c HOKKAIDO UNIVERSITY   (Japan)

Author keywords

Ab inito calculations; Hydrogen bonds; Molecular dynamics; Proton diffusion; Supercritical fluids

Indexed keywords

CALCULATIONS; DIFFUSION; EFFLUENT TREATMENT; HYDROGEN BONDS; SUPERCRITICAL FLUIDS; TEMPERATURE DISTRIBUTION;

AB INITO CALCULATIONS; FIRST PRINCIPLES MOLECULAR DYNAMICS; HIGH TEMPERATURE; INTERMEDIATE DENSITIES; PROTON DIFFUSION; TEMPERATURE DEPENDENCE; THERMODYNAMIC STATE;

MOLECULAR DYNAMICS;

EID: 24944456245     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400572     Document Type: Article

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