Issue 13, 2012
From the journal:

Physical Chemistry Chemical Physics

Computational prediction of ionic liquid1-octanol/water partition coefficients†

Ganesh Kamath,*a   Navendu Bhatnagar,b   Gary A. Baker,*a   Sheila N. Bakerc  and  Jeffrey J. Potoff*b  

* Corresponding authors

a Department of Chemistry, University of Missouri–Columbia, Columbia, USA
E-mail: kamathg@missouri.edu, bakergar@missouri.edu

b Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, USA
E-mail: jpotoff@wayne.edu

c Department of Chemical Engineering, University of Missouri–Columbia, Columbia, USA

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

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Article information

DOI
https://doi.org/10.1039/C2CP40122C
Article type
Communication
Submitted
12 Jan 2012
Accepted
13 Feb 2012
First published
15 Feb 2012

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

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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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