Force fields for divalent cations based on single-ion and ion-pair properties

Journal of Chemical Physics

Volumn 138, Issue 2, 2013, Pages

  Mamatkulov, Shavkat ^a   Fyta, Maria ^b,c   Netz, Roland R ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^c UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATION SOLVATION; COMBINATION RULES; DIVALENT CATION; FORCE FIELD PARAMETERS; FORCE FIELDS; HALIDE IONS; ION PAIRS; IONIC FORCES; LENNARD JONES; MOLECULAR DYNAMICS SIMULATIONS; MONOVALENT IONS; RADIAL DISTRIBUTION FUNCTIONS; SALT SOLUTION; SIMULTANEOUS OPTIMIZATION; SINGLE-ION; SOLUTION THEORY; SOLVATION FREE ENERGIES; WATER MODELS;

EXPERIMENTAL REACTORS; FREE ENERGY; MOLECULAR DYNAMICS; OPTIMIZATION; SOLVATION;

POSITIVE IONS;

BARIUM; CALCIUM; DIVALENT CATION; INORGANIC SALT; MAGNESIUM; STRONTIUM; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; THERMODYNAMICS;

BARIUM; CALCIUM; CATIONS, DIVALENT; MAGNESIUM; MOLECULAR DYNAMICS SIMULATION; SALTS; STRONTIUM; THERMODYNAMICS; WATER;

MLCS; MLOWN;

EID: 84872697347     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4772808     Document Type: Article

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