Ionic force field optimization based on single-ion and ion-pair solvation properties

Journal of Chemical Physics

Volumn 132, Issue 2, 2010, Pages

  Fyta, Maria ^a   Kalcher, Immanuel ^a   Dzubiella, Joachim ^a   Vrbka, Luboš ^b   Netz, Roland R ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EXPERIMENTAL DATA; EXPERIMENTAL VALUES; FORCE FIELDS; INFINITE DILUTION; ION CONCENTRATIONS; ION DISTRIBUTIONS; ION PAIRS; IONIC FORCES; IONIC SOLUTIONS; LENNARD-JONES INTERACTION; MIXING RULES; MOLECULAR DYNAMICS SIMULATIONS; OPTIMIZATION STRATEGY; OSMOTIC COEFFICIENT; PAIR POTENTIAL; PARAMETER SPACES; PARAMETER VARIATION; SALT SOLUTION; SINGLE-ION; SOLVATION FREE ENERGIES; SOLVATION PROPERTIES; SPECIFIC EFFECTS; WATER STRUCTURE;

CESIUM; CESIUM COMPOUNDS; DISTRIBUTION FUNCTIONS; FREE ENERGY; IONIZATION OF LIQUIDS; MOLECULAR DYNAMICS; OPTIMIZATION; OSMOSIS; SOLVATION;

IONS;

ELECTROLYTE; ION; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; OSMOSIS; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTROLYTES; IONS; MODELS, CHEMICAL; OSMOSIS; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 74549198287     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3292575     Document Type: Article

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