Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to Nacl

Journal of Physical Chemistry B

Volumn 115, Issue 24, 2011, Pages 7849-7861

  Moučka, Filip ^a,b   Lísal, Martin ^b,c   Škvor, Jiří ^a,b   Jirsák, Jan ^a,b   Nezbeda, Ivo ^b   Smith, William R ^a  

^a UNIVERSITY OF ONTARIO INSTITUTE OF TECHNOLOGY   (Canada)

^b J E PURKINJE UNIVERSITY   (Czech Republic)

^c INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL POTENTIAL; CHEMICALS; COMPLEXATION; IONS; MONTE CARLO METHODS; OSMOSIS; SODIUM CHLORIDE; SOLUBILITY;

AMBIENT CONDITIONS; AQUEOUS ELECTROLYTE; AQUEOUS ELECTROLYTE SYSTEMS; COMPLEXATION REACTION; COMPUTATIONALLY EFFICIENT; COUPLING PARAMETERS; FIXED NUMBERS; FORCE FIELD MODELS; FRACTIONAL IONS; MOLECULAR SIMULATIONS; MONTE CARLO; PARTITION FUNCTIONS; POLARIZABLE MODEL; REFERENCE STATE; SCALING PROCEDURES; SOLID-PHASE; SOLUBILITY CALCULATIONS; SOLUBILITY PREDICTION; SPC/E WATER; WANG-LANDAU METHOD; WATER MOLECULE;

ELECTROLYTES;

EID: 79959328604     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp202054d     Document Type: Article

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