Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods

Fluid Phase Equilibria

Volumn 285, Issue 1-2, 2009, Pages 19-23

  Liu, Yang ^a   Li, Xiaofeng ^a   Wang, Ling ^a   Sun, Huai ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Activity coefficients; Free energy; Molecular dynamics; Partition coefficients; Thermodynamic integration

Indexed keywords

1-PENTANOL; ACCURACY LEVEL; ACCURATE PREDICTION; DILUTION ACTIVITY COEFFICIENTS; EXPERIMENTAL DATA; FORCE FIELD METHODS; FORCE FIELD PARAMETERS; FREE ENERGY CHANGE; FREE-ENERGY CALCULATIONS; INFINITE DILUTION ACTIVITY COEFFICIENTS; MOLECULAR DYNAMICS SIMULATIONS; OCTANOL-WATER PARTITION COEFFICIENT; OPTIMIZED SIMULATION; PARTITION COEFFICIENT; PARTITION COEFFICIENTS; THERMODYNAMIC INTEGRATION; THERMODYNAMIC INTEGRATION METHODS;

ACTIVITY COEFFICIENTS; FORECASTING; MOLECULAR DYNAMICS; THERMODYNAMICS;

FREE ENERGY;

EID: 70049110155     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2009.07.023     Document Type: Article

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