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.
Bibliographical noteFunding 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.
- Monte Carlo simulations
- Vapor-liquid equilibria