Predicting infinite dilution activity coefficients with the group contribution solvation model: An extension of its applicability to aqueous systems

Fluid Phase Equilibria

Volumn 221, Issue 1-2, 2004, Pages 127-137

  Nanu, Diana E ^a   Mennucci, Benedetta ^b   De Loos, Theodoor W ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

Activity coefficient; Aqueous systems; Continuum solvation models; Infinite dilution; Method of calculation; Quantum methods

Indexed keywords

COMPUTATIONAL METHODS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; QUANTUM THEORY;

GROUP CONTRIBUTION SOLVATION (GCS) MODEL; QUANTUM CALCULATIONS;

PHASE EQUILIBRIA;

ACETONE; ALKANE DERIVATIVE; ALKANOL;

AQUEOUS SOLUTION; SOLVATION;

AQUEOUS SOLUTION; ARTICLE; COMBINATORIAL CHEMISTRY; DILUTION; MATHEMATICAL MODEL; MOLECULAR MODEL; PREDICTION; QUANTUM CHEMISTRY; SOLVATION;

EID: 84962437314     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2004.04.004     Document Type: Article

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