Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field

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Configurational-bias Monte Carlo simulations in the Gibbs ensemble using the TraPPE force field were carried out to predict the pressure-composition diagrams for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane at 283.17 and 343.13 K. A new approach is introduced that allows to scale predictions at one temperature based on the differences in Gibbs free energies of transfer between experiment and simulation obtained at another temperature. A detailed analysis of the molecular structure and hydrogen bonding for this fluid mixture is provided.

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Rai, N; Rafferty, J L; Maiti, A & Siepmann, I February 28, 2007.

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Configurational-bias Monte Carlo simulations in the Gibbs ensemble using the TraPPE force field were carried out to predict the pressure-composition diagrams for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane at 283.17 and 343.13 K. A new approach is introduced that allows to scale predictions at one temperature based on the differences in Gibbs free energies of transfer between experiment and simulation obtained at another temperature. A detailed analysis of the molecular structure and hydrogen bonding for this fluid mixture is provided.

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PDF-file: 24 pages; size: 0.4 Mbytes

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  • Journal Name: Fluid Phase Equilibria, vol. 260, no. 2, July 11, 2007, pp. 199; Journal Volume: 260; Journal Issue: 2

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  • Report No.: UCRL-JRNL-228620
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 940500
  • Archival Resource Key: ark:/67531/metadc897229

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Office of Scientific & Technical Information Technical Reports

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  • February 28, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Dec. 6, 2016, 4:19 p.m.

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Rai, N; Rafferty, J L; Maiti, A & Siepmann, I. Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field, article, February 28, 2007; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc897229/: accessed December 16, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.