The Investigations of Water-ethanol Mixture by Monte Carlo Method
Energetic and structural results for ethanol-water mixtures as a function of the mole fraction were calculated using Monte Carlo methodology. Energy partitioning results obtained for equimolar water-ethanol mixture and ether organic liquids are compared. It has been shown that at xet=0.22 the RDFs for waterethanol and ethanol-ethanol interactions indicated strong hydrophobic interactions between ethanol molecules and the local structure of solution is less structured at this concentration as at ether ones. Results obtained for ethanol-water mixture as a function of concentration are in good agreement with the experimental data.
Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1331411Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1798
 Allen M.P., Tildesley D.Y. "Computer Simulation of Liquids", Oxford, Clarenton Press, 1983. pp.327.
 W. L. Jorgensen, "Optimized intermolecular potential functions for liquid alcohols", J. Phys. Chem. vol. 90, pp.. 1276-1284., 1986.
 J. W. Caldwell, P. A. Kollman, "Structure and properties of neat liquids using nonadditive molecular dynamics: water, methanol, and Nmethylacetamide", J. Phys. Chem., vol.99,P. 6208-6219.
 Timmermans J. , "Physical-Chemical Constants of Binary Systems", vol.4. Inter-science Publishers LTD, London, 1978, pp. 1320.
 A.L.L. Sinoti, J.R.S. Politi, J.Braz.Chem.Soc. vol.7, pp.133-152,1996.
 D.Sharp, "Dictionary of Chemistry", London,1990,pp.415.
 P. Petong, R. Pottel, and U. Kaatze, Water-ethanol mixtures at different compositions and temperatures. A dieletric relaxation study. J. Phys. Chem., vol.104A, pp.7420-7428, 2000.
 P.W.Wiggins, Physics A, vol.238, pp.113-117,1997.
 K. Egashira, N. Nishi, "Low-frequency Raman spectroscopy of ethanolwater binary solution: evidence for self-association of solute and solvent molecules", J. Phys. Chem. B, vol. 102, pp. 4054-4057,1998.