Department of Chemistry, University of Missouri-Columbia, 65211-7600, USA.
Phys Chem Chem Phys. 2012 Apr 7;14(13):4339-42. doi: 10.1039/c2cp40122c. Epub 2012 Feb 23.
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).
采用自适应偏差力分子动力学（ABF-MD）模拟预测的基于咪唑的离子液体的水-1-辛醇分配系数（logKow）与实验值非常吻合。这些令人鼓舞的结果表明，该计算工具有望用于离子液体logKow 值的预先预测，也可能具有筛选意义（例如，预测 CO2 亲和性离子液体）。
