Hydration structure of salt solutions from ab initio molecular dynamics

Journal of Chemical Physics

Volumn 138, Issue 1, 2013, Pages

  Bankura, Arindam ^a   Carnevale, Vincenzo ^a   Klein, Michael L ^a  

^a Temple University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; COMPUTATIONAL STUDIES; COORDINATION NUMBER; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONALS; DFT-GGA; DISPERSION FORCE; FORCE FIELDS; GENERALIZED GRADIENT APPROXIMATIONS; HYDRATION CHARACTERISTICS; HYDRATION STRUCTURE; ION PAIRS; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE MODEL; RADIAL DISTRIBUTION FUNCTIONS; SALT SOLUTION; SOLVATION SHELL; SOLVATION STRUCTURE; WATER MOLECULE;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; HYDRATION; IONS; SODIUM CHLORIDE; SOLVATION; STRUCTURAL PROPERTIES;

MOLECULAR DYNAMICS;

INORGANIC SALT; ION; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; RADIATION SCATTERING; SOLUTION AND SOLUBILITY;

IONS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SALTS; SCATTERING, RADIATION; SOLUTIONS; WATER;

MLCS; MLOWN;

EID: 84872074297     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4772761     Document Type: Article

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