Hydration structure in concentrated aqueous lithium chloride solutions: A reverse Monte Carlo based combination of molecular dynamics simulations and diffraction data

Journal of Chemical Physics

Volumn 137, Issue 20, 2012, Pages

  Harsanyi I ^a   Pusztai, L ^a  

^a INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ANGULAR CORRELATIONS; BEST APPROXIMATIONS; CLASSICAL MOLECULAR DYNAMICS; D-P MODEL; DIFFRACTION DATA; HYDRATION STRUCTURE; INTERACTION POTENTIAL MODELS; LITHIUM CHLORIDE; MOLECULAR DYNAMICS SIMULATIONS; PARTIAL RADIAL DISTRIBUTION FUNCTIONS; REVERSE MONTE CARLO; SPC/E MODEL; STRUCTURAL MODELLING; TOTAL SCATTERING; WATER POTENTIAL; WATER STRUCTURE; X-RAY DIFFRACTION DATA;

CHLORINE COMPOUNDS; DISTRIBUTION FUNCTIONS; HYDRATION; LITHIUM; MODEL STRUCTURES; MOLECULAR DYNAMICS; X RAY DIFFRACTION;

MONTE CARLO METHODS;

LITHIUM CHLORIDE; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; MONTE CARLO METHOD; SOLUTION AND SOLUBILITY; X RAY DIFFRACTION;

LITHIUM CHLORIDE; MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; SOLUTIONS; WATER; X-RAY DIFFRACTION;

EID: 84870563983     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4767437     Document Type: Article

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