title: Computational prediction of ionic liquid 1-octanol/water partition coefficients.
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).
authors.affiliation: Department of Chemistry, University of Missouri-Columbia, 65211-7600, USA. kamathg@missouri.edu
authors.forename: Ganesh
authors.initials: G
authors.lastname: Kamath
authors.forename: Navendu
authors.initials: N
authors.lastname: Bhatnagar
authors.forename: Gary A
authors.initials: GA
authors.lastname: Baker
authors.forename: Sheila N
authors.initials: SN
authors.lastname: Baker
authors.forename: Jeffrey J
authors.initials: JJ
authors.lastname: Potoff
mesh_terms: D020003:1-Octanol / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*
chemical_list: D007093:Imidazoles; D052578:Ionic Liquids; D014867:Water; D020003:1-Octanol