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.

• Atamas N. A.
• Atamas A. A.

• Ethanol
• molecular liquids
• Monte Carlo
• water
• thermodynamics.

[1] Allen M.P., Tildesley D.Y. "Computer Simulation of Liquids", Oxford,
Clarenton Press, 1983. pp.327.
[2] W. L. Jorgensen, "Optimized intermolecular potential functions for
liquid alcohols", J. Phys. Chem. vol. 90, pp.. 1276-1284., 1986.
[3] 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.
[4] Timmermans J. , "Physical-Chemical Constants of Binary Systems",
vol.4. Inter-science Publishers LTD, London, 1978, pp. 1320.
[5] A.L.L. Sinoti, J.R.S. Politi, J.Braz.Chem.Soc. vol.7, pp.133-152,1996.
[6] D.Sharp, "Dictionary of Chemistry", London,1990,pp.415.
[7] 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.
[8] P.W.Wiggins, Physics A, vol.238, pp.113-117,1997.
[9] 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.