Kamath, Ganesh; Bhatnagar, Navendu; Baker, Gary A.; Baker, Sheila N.; Potoff, Jeffrey J.
Computational prediction of ionic liquid 1-octanol/water partition coefficients
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14:4339-4342, 2012

Wet 1-octanol/water partition coefficients (log K-ow) predicted for imidazolium-based ionic liquids using adaptive bias force-molecular dynamics (ABF-MD) simulations lie in excellent agreement with experimental values. These encouraging results suggest prospects for this computational tool in the a priori prediction of log K-ow values of ionic liquids broadly with possible screening implications as well (e. g., prediction of CO2-philic ionic liquids).

DOI:10.1039/c2cp40122c

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