8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

Tue 611:23-14:00P2.3Structure of the water - alcohol solutions at T=300KNataliya Atamas 1 and Alexander Atamas 21 Kiev Taras Shevchenko University, 6 Glushkov Ave, 03024, Kiev, Ukraine2 Faculty of Science, Leiden Institute of Chemistry, Theoretical Chemistry, Leiden,NetherlandsThe physical properties of the aqueous solution of alcohol are characterized by nonlinear concentrationdependence, first of all in the environment of small concentrations. Experimental studies[1-4] showed existence of the anomalous thermodynamic properties of the aqueous solutions ofalcohols in the dependence on concentrations of the introduced substance. X-ray diffraction experiment[4] showed existences of heterogeneous structure in the environments of the anomalousbehavior of the thermodynamic parameters of liquid. But neutron scattering experiment does notgive the possibility to find out accurately at atomic level which interaction lead to the appearanceof these anomalies. Monte Carlo has been performed for the aqueous solution of ethanol at differentconcentrations for determining the concentration regions, where of the local structure of thesolution occurs. From the analysis of interaction energies, radial distribution functions, and thenumbers of nearest neighbours it is found out that at the concentrations lower than 0.04 the alcoholmolecules does not influence the properties of water in water-alcohol solution. It was figuredout the region of concentrations where alcohol micelles are formed. The role of fluctuations informing clusters of alcohol molecules at concentration (0.18-0.22) and rebuilding ethanol clustersto micelles from ethanol molecules in the concentration range ∼(0,3∗0,38). [1] D. Fioretto. , A.Marini //J. Chem. Phys. -1993, -Vol. 99 (15), -P. 8115-8119. [2] G D’Arrigo and A. Paparelli // J.Chem. Phys. -1988, Vol. 88(12), -P. 7687-7697. [3] D. S. Venables //Journal of Chemical Physics,-2000, -Vol. 113, % 24, -P. 11222-11236. [4] T. Takamuku, K. Saiso// J. Mol. Liquids, 2005, 119,133-146.3