Bulk and interfacial aqueous fluoride: An investigation via first principles molecular dynamics

Journal of Physical Chemistry A

Volumn 113, Issue 10, 2009, Pages 2070-2074

  Ho, Ming Hsun ^a   Klein, Michael L ^a   Kuo, I F William ^b  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AIR-WATER INTERFACES; ATMOSPHERIC SCIENCE; ELECTROPHILIC ATTACKS; ELECTROPHILIC REACTIONS; FIRST PRINCIPLES MOLECULAR DYNAMICS; FLUORIDE ANIONS; HETEROGENEOUS CHEMISTRIES; HOMO ENERGIES; INTERFACIAL SOLVATIONS; INTERFACIAL WATERS; MOLECULAR DIPOLE MOMENTS; REACTIVE PROPERTIES; REACTIVE SITES; ROTATIONAL DYNAMICS; SOLVATION SHELLS; STRUCTURAL CHANGES; VIA FIRSTS; WANNIER; WATER MOLECULES; WATER SLABS;

AIR; DIPOLE MOMENT; DYNAMICS; ELECTRIC DIPOLE MOMENTS; MOLECULAR DYNAMICS; MOLECULES; NEGATIVE IONS; REACTION RATES; SOLVATION; WATER ANALYSIS;

PHASE INTERFACES;

FLUORIDE; OXYGEN; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON TRANSPORT; HYDROGEN BOND; MOLECULAR DYNAMICS; SOLUBILITY;

ELECTRON TRANSPORT; FLUORIDES; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; OXYGEN; SOLUBILITY; WATER;

EID: 63849312239     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808735x     Document Type: Article

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