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Title: 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

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
940500
Report Number(s):
UCRL-JRNL-228620
Journal ID: ISSN 0378-3812; FPEQDT; TRN: US200824%%63
DOE Contract Number:
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Fluid Phase Equilibria, vol. 260, no. 2, July 11, 2007, pp. 199; Journal Volume: 260; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BINARY MIXTURES; BONDING; BUBBLES; ETHANOL; FORECASTING; HYDROGEN; MIXTURES; MOLECULAR STRUCTURE; SIMULATION

Citation Formats

Rai, N, Rafferty, J L, Maiti, A, and 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. United States: N. p., 2007. Web. doi:10.1016/j.fluid.2007.06.034.
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. United States. doi:10.1016/j.fluid.2007.06.034.
Rai, N, Rafferty, J L, Maiti, A, and Siepmann, I. Wed . "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". United States. doi:10.1016/j.fluid.2007.06.034. https://www.osti.gov/servlets/purl/940500.
@article{osti_940500,
title = {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},
author = {Rai, N and Rafferty, J L and Maiti, A and Siepmann, I},
abstractNote = {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.},
doi = {10.1016/j.fluid.2007.06.034},
journal = {Fluid Phase Equilibria, vol. 260, no. 2, July 11, 2007, pp. 199},
number = 2,
volume = 260,
place = {United States},
year = {Wed Feb 28 00:00:00 EST 2007},
month = {Wed Feb 28 00:00:00 EST 2007}
}
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