Molecular simulations of aqueous electrolyte solubility: 1. The expanded-ensemble osmotic molecular dynamics method for the solution phase

Journal of Physical Chemistry B

Volumn 109, Issue 26, 2005, Pages 12956-12965

  Lísal, Martin ^a,b,c   Smith, William R ^d   Kolafa, Jiří ^a  

^a INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^b J E PURKINJE UNIVERSITY   (Czech Republic)

^c UNIVERSITY OF ONTARIO INSTITUTE OF TECHNOLOGY   (Canada)

^d INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM COMPOUNDS; CHEMICAL REACTIONS; COMPUTER SIMULATION; EQUATIONS OF MOTION; IONS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PHASE EQUILIBRIA; PROBABILITY; SODIUM CHLORIDE; SOLUBILITY;

CHEMICAL POTENTIAL; COUPLING PARAMETERS; EXPANDED ENSEMBLE OSMOTIC MOLECULAR DYNAMICS (EEOMD); FRACTIONAL IONS;

ELECTROLYTES;

EID: 22344446443     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0507492     Document Type: Article

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