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

Neeraj Rai; Jake L. Rafferty; Amitesh Maiti; J. Ilja Siepmann

doi:10.1016/j.fluid.2007.06.034

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

Neeraj Rai, Jake L. Rafferty, Amitesh Maiti, J. Ilja Siepmann

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

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 one 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.

Original language	English (US)
Pages (from-to)	199-211
Number of pages	13
Journal	Fluid Phase Equilibria
Volume	260
Issue number	2
DOIs	https://doi.org/10.1016/j.fluid.2007.06.034
State	Published - Nov 1 2007

Bibliographical note

Funding Information:
Financial support from the National Science Foundation (CTS-0553911) and a Graduate School and an Owens Fellowships (J.L.R.) are gratefully acknowledged. Part of this work was performed under the auspices of the U.S. Department of Energy by the University of California Lawrence Livermore National Laboratory (LLNL) under contract No. W-7405-Eng-48. Part of the computer resources were provided by the Minnesota Supercomputing Institute.

Keywords

Ethanol
Hydrofluorocarbons
Monte Carlo simulations
Vapor-liquid equilibria

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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. / Rai, Neeraj; Rafferty, Jake L.; Maiti, Amitesh et al.
In: Fluid Phase Equilibria, Vol. 260, No. 2, 01.11.2007, p. 199-211.

Research output: Contribution to journal › Article › peer-review

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abstract = "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 one 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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note = "Funding Information: Financial support from the National Science Foundation (CTS-0553911) and a Graduate School and an Owens Fellowships (J.L.R.) are gratefully acknowledged. Part of this work was performed under the auspices of the U.S. Department of Energy by the University of California Lawrence Livermore National Laboratory (LLNL) under contract No. W-7405-Eng-48. Part of the computer resources were provided by the Minnesota Supercomputing Institute. ",

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AU - Ilja Siepmann, J.

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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

Abstract

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