Computational prediction of ionic liquid 1-octanol/water partition coefficientsGanesh Kamath, Navendu Bhatnagar, Gary A. Baker, Sheila N. Baker, Jeffrey J. Potoff
- Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry
- DOI: 10.1039/c2cp40122c
1-octanol/water partition coefficients predictions of Ionic Liquids
Why is it important?
The use of insilico methods; potential of mean force molecular dynamics to evaluate the free energy of solvation of various ionic liquids in part to calculate the partitioning of the ionic liquid between aqueous and hydrocarbon phase.