Vapor pressure of R227ea + ethanol at 343.13 K by molecular simulation |
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Authors: | Bernhard Eckl Yow-Lin Huang Jadran Vrabec Hasse Hans |
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Institution: | aInstitut für Technische Thermodynamik und Thermische Verfahrenstechnik, Universität Stuttgart, D-70550 Stuttgart, Germany |
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Abstract: | A new molecular model for 1,1,1,2,3,3,3-heptafluoropropane (R227ea) was developed on the basis of quantum chemical calculations and optimized using experimental vapor pressure and bubble density data. In combination with an existing model for ethanol, a molecular model for the binary mixture R227ea + ethanol was defined, using the Lorentz–Berthelot combining rule. It was validated at 283.17 K, where, considering the statistical uncertainties, it agrees to the experimental vapor pressure. The vapor–liquid equilibrium, comprising both bubble line and dew line data, was predicted at 343.13 K by molecular simulation. The Peng–Robinson equation of state fails for this system. |
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Keywords: | Molecular modeling Vapor–liquid equilibrium Critical properties Ethanol HFC-227ea |
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