ИСТИНА

Hydrophobic-hydrophilic ionic liquids1 (HHILs) are the water insoluble ionic liquids (ILs) with high content of water. This unusual behavior of the HHILs provides the interest in theoretical study of the system «water-ionic liquid». In the literature it is believed that the abnormal high solubility of water in HHILs is connected with nanostructural organization in liquid phase. In our work we try to obtain theoretical evidences of this hypothesis. Previous theoretical studies of ILs have showed that electrostatic interactions play the most important role in explanation of ionic liquids' physical properties. To obtain charge distribution of the molecules QM method which based on wave function representation as the antysymmetrized product of two-electronic strictly localized geminals2,3 was used. Van-der-Waals interactions were taken into account by using Lennard-Jones potential in its classical form. Monte-Carlo (MC) simulations were then used for modeling «trioctylmethylammonium salicylate (TOMAS)/water» and «tetraoctylammonium lauroyl sarcosinate (TOALS)/water» binary systems. Some physical properties (mutual solubilities, densities,enthalpies of vaporization) and radial distributions functions for this systems were obtained. References 1.Huddleston, J.G., et al., Characterization and comparison of hydrophilic and hydrophobic room temperature ionic liquids incorporating the imidazolium cation. Green chemistry, 2001. 3(4): p. 156-164. 2.Tokmachev A.M., Tchougreeff A.L., Generic Molecular Mechanics as Based on Local Quantum Description of Molecular Electronic Structure. International Journal of Quantum Chemistry, 2002. 88(4): p. 403-413. 3.Tokmachev A.M., Tchougreeff A.L., Fast NDDO Method for Molecular Structure Calculations Based on Strictly Localized Geminals. Journal of Physical Chemistry A, 2003. 107(3): p. 358-365.