Crystal lattice properties fully determine short-range interaction parameters for alkali and halide ions

Journal of Chemical Physics

Volumn 137, Issue 6, 2012, Pages

  Mao, Albert H ^a   Pappu, Rohit V ^a,b  

^a WASHINGTON UNIVERSITY   (United States)

^b WASHINGTON UNIVERSITY IN ST LOUIS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SYSTEM; CALIBRATION PROCEDURE; COMPUTATIONAL DEMANDS; DENSE FLUID; ENSEMBLE SIMULATION; EXPERIMENTAL MEASUREMENTS; FORCE FIELDS; HALIDE IONS; HYDRATION FREE ENERGIES; INTERIONIC DISTANCE; LATTICE ENERGIES; LATTICE SUM; LENNARD-JONES MODEL; LENNARD-JONES PARAMETERS; LORENTZ-BERTHELOT; MIXING RULES; PARAMETRIZATIONS; PERIODIC TABLE; PRIMITIVE MODEL; QUANTITATIVE AGREEMENT; SHORT RANGE INTERACTIONS; SIMULTANEOUS OPTIMIZATION; SOLUTION PROPERTY; SOLVENT MODEL; WATER MODELS;

ALKALI HALIDES; CESIUM; CRYSTAL LATTICES; FREE ENERGY; HYDRATION; IONS; SOLUTIONS; WATER SUPPLY SYSTEMS;

COMPUTER SIMULATION;

ALKALI; ION; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ENTROPY; THERMODYNAMICS;

ALKALIES; COMPUTER SIMULATION; ENTROPY; IONS; MODELS, CHEMICAL; SOLVENTS; THERMODYNAMICS; WATER;

EID: 84865165611     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4742068     Document Type: Article

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