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The Investigations of Water-ethanol Mixture by

By Monte Carlo Method, Atamas N. A and Atamas A. A

Abstract

Abstract—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. Keywords—Ethanol, molecular liquids, Monte Carlo, water, thermodynamics

Year: 2011
OAI identifier: oai:CiteSeerX.psu:10.1.1.192.8377
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