A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: Structural, electronic, and dynamical properties

Journal of Chemical Physics

Volumn 134, Issue 2, 2011, Pages

  Pratihar, Subha ^a   Chandra, Amalendu ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI METAL ATOMS; AMMONIA MOLECULES; AMMONIA WATER; AQUEOUS AMMONIA SOLUTION; BINARY-LIQUID MIXTURES; BOND LIFETIME; BULK PHASE; CAR-PARRINELLO MOLECULAR DYNAMICS; COORDINATION NUMBER; COUNTERIONS; DIFFUSION OF WATER; DIFFUSION RATE; DYNAMICAL PROPERTIES; FIRST PRINCIPLES MOLECULAR DYNAMICS; FIRST-PRINCIPLES SIMULATIONS; H-BONDS; LI ATOMS; LITHIUM ATOMS; MIXED-SOLVENT SYSTEMS; ORIENTATIONAL CORRELATIONS; POLAR SOLVENT MOLECULES; PREFERENTIAL SOLVATION; RADIAL DISTRIBUTION FUNCTIONS; SOLVATED ELECTRON; SOLVATION SHELL; TIME-SCALES; VALENCE ELECTRON; WATER MOLECULE; WATER-WATER;

AMMONIA; ATOMS; DIFFUSION; DISTRIBUTION FUNCTIONS; ELECTRONS; HYDROGEN; ION EXCHANGE; IONS; LIQUIDS; LITHIUM; LITHIUM ALLOYS; MOLECULAR DYNAMICS; MOLECULES; SOLVATION; SOLVENTS;

HYDROGEN BONDS;

AMMONIA; LITHIUM; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; HYDROGEN BOND; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

AMMONIA; ELECTRONS; HYDROGEN BONDING; LITHIUM; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SOLUTIONS; WATER;

EID: 78751560612     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3511702     Document Type: Article

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