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

Physical Chemistry Chemical Physics : PCCP
Ganesh KamathJeffrey J Potoff

Abstract

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 CO(2)-philic ionic liquids).

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Citations

Nov 5, 2015·Journal of Hazardous Materials·Anna RybinskaTomasz Puzyn
Apr 26, 2014·Environmental Toxicology and Chemistry·Zhuang WangWillie J G M Peijnenburg
Dec 15, 2015·Physical Chemistry Chemical Physics : PCCP·Preeti Jain, Anil Kumar
Mar 27, 2013·Physical Chemistry Chemical Physics : PCCP·Navendu BhatnagarJeffrey J Potoff
Feb 6, 2013·Physical Chemistry Chemical Physics : PCCP·Thilanga P Liyana-ArachchiFrancisco R Hung
Jun 25, 2013·Physical Chemistry Chemical Physics : PCCP·Ganesh KamathSubramanian K R S Sankaranarayanan
Sep 10, 2017·The Journal of Chemical Physics·Richard L AndersonPatrick B Warren
Feb 16, 2021·The Journal of Physical Chemistry. B·Ambroise de IzarraYves Lansac
May 15, 2013·The Journal of Physical Chemistry. a·Thilanga P Liyana-ArachchiFrancisco R Hung

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