Issue 13, 2012

Computational prediction of ionic liquid1-octanol/water partition coefficients

Abstract

Wet 1-octanol/water partition coefficients (log Kow) 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 Kow values of ionic liquids broadly with possible screening implications as well (e.g., prediction of CO2-philic ionic liquids).

Graphical abstract: Computational prediction of ionic liquid 1-octanol/water partition coefficients

Supplementary files

Article information

Article type
Communication
Submitted
12 Jan 2012
Accepted
13 Feb 2012
First published
15 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 4339-4342

Computational prediction of ionic liquid 1-octanol/water partition coefficients

G. Kamath, N. Bhatnagar, G. A. Baker, S. N. Baker and J. J. Potoff, Phys. Chem. Chem. Phys., 2012, 14, 4339 DOI: 10.1039/C2CP40122C

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