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Issue 13, 2012
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Computational prediction of ionic liquid 1-octanol/water partition coefficients

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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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Publication details

The article was received on 12 Jan 2012, accepted on 13 Feb 2012 and first published on 15 Feb 2012


Article type: Communication
DOI: 10.1039/C2CP40122C
Citation: 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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