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, N; Rafferty, J L; Maiti, A; Siepmann, I

doi:10.1016/j.fluid.2007.06.034

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

Journal Article · Wed Feb 28 00:00:00 EST 2007 · Fluid Phase Equilibria

DOI:https://doi.org/10.1016/j.fluid.2007.06.034· OSTI ID:940500

Rai, N; Rafferty, J L; Maiti, A; Siepmann, I

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.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 940500

Report Number(s):: UCRL-JRNL-228620; FPEQDT; TRN: US200824%%63

Journal Information:: Fluid Phase Equilibria, Vol. 260, Issue 2; ISSN 0378-3812

Country of Publication:: United States

Language:: English

References (36)

Surfactant Dissolution and Water Solubilization in Chlorine-Free Liquified Gas Propellants Blondino, Frank E.; Byron, Peter R. Drug Development and Industrial Pharmacy, Vol. 24, Issue 10 https://doi.org/10.3109/03639049809097273	journal	January 1998
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes Martin, Marcus G.; Siepmann, J. Ilja https://doi.org/10.1021/jp972543+		March 1998
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes Martin, Marcus G.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 103, Issue 21 https://doi.org/10.1021/jp984742e	journal	May 1999
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes Chen, Bin; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 103, Issue 25 https://doi.org/10.1021/jp990822m	journal	June 1999
Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes Wick, Collin D.; Martin, Marcus G.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 104, Issue 33 https://doi.org/10.1021/jp001044x	journal	August 2000
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols Chen, Bin; Potoff, Jeffrey J.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 105, Issue 15 https://doi.org/10.1021/jp003882x	journal	April 2001
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen Potoff, Jeffrey J.; Siepmann, J. Ilja AIChE Journal, Vol. 47, Issue 7, p. 1676-1682 https://doi.org/10.1002/aic.690470719	journal	July 2001
Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes Stubbs, John M.; Potoff, Jeffrey J.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 108, Issue 45 https://doi.org/10.1021/jp049459w	journal	November 2004
Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine Wick, Collin D.; Stubbs, John M.; Rai, Neeraj The Journal of Physical Chemistry B, Vol. 109, Issue 40 https://doi.org/10.1021/jp0504827	journal	October 2005
Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene Lubna, Nusrat; Kamath, Ganesh; Potoff, Jeffrey J. The Journal of Physical Chemistry B, Vol. 109, Issue 50 https://doi.org/10.1021/jp0549125	journal	December 2005
Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase Lorentz, H. A. Annalen der Physik, Vol. 248, Issue 1 https://doi.org/10.1002/andp.18812480110	journal	January 1881
Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm Mundy, Christopher J.; Siepmann, J. Ilja; Klein, Michael L. The Journal of Chemical Physics, Vol. 102, Issue 8 https://doi.org/10.1063/1.469211	journal	February 1995
Simulating the critical behaviour of complex fluids Siepmann, J. IIja; Karaborni, Sami; Smit, Berend Nature, Vol. 365, Issue 6444 https://doi.org/10.1038/365330a0	journal	September 1993
Optimized intermolecular potential functions for liquid alcohols Jorgensen, William L. The Journal of Physical Chemistry, Vol. 90, Issue 7 https://doi.org/10.1021/j100398a015	journal	March 1986
Molecular dynamics simulation of a bilayer membrane van der Ploeg, P.; Berendsen, H. J. C. The Journal of Chemical Physics, Vol. 76, Issue 6 https://doi.org/10.1063/1.443321	journal	March 1982
Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from ab Initio and Monte Carlo Calculations Watkins, Edward K.; Jorgensen, William L. The Journal of Physical Chemistry A, Vol. 105, Issue 16 https://doi.org/10.1021/jp004071w	journal	April 2001
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules Cornell, Wendy D.; Cieplak, Piotr; Bayly, Christopher I. Journal of the American Chemical Society, Vol. 117, Issue 19 https://doi.org/10.1021/ja00124a002	journal	May 1995
Microscopic Structure and Solvation in Dry and Wet Octanol ^† Chen, Bin; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp0548164	journal	March 2006
Vapor−Liquid Interfacial Properties of Mutually Saturated Water/1-Butanol Solutions Chen, Bin; Siepmann, J. Ilja; Klein, Michael L. Journal of the American Chemical Society, Vol. 124, Issue 41 https://doi.org/10.1021/ja027130n	journal	October 2002
Simulating the Nucleation of Water/Ethanol and Water/n-Nonane Mixtures: Mutual Enhancement and Two-Pathway Mechanism Chen, Bin; Siepmann, J. Ilja; Klein, Michael L. Journal of the American Chemical Society, Vol. 125, Issue 10 https://doi.org/10.1021/ja029006+	journal	February 2003
Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol Zhang, Ling; Siepmann, J. Ilja. Theoretical Chemistry Accounts, Vol. 115, Issue 5 https://doi.org/10.1007/s00214-005-0073-1	journal	January 2006
Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations Zhang, Ling; Rafferty, Jake L.; Siepmann, J. Ilja Journal of Chromatography A, Vol. 1126, Issue 1-2 https://doi.org/10.1016/j.chroma.2006.06.003	journal	September 2006
Retention Mechanism in Reversed-Phase Liquid Chromatography: A Molecular Perspective Rafferty, Jake L.; Zhang, Ling; Siepmann, J. Ilja Analytical Chemistry, Vol. 79, Issue 17 https://doi.org/10.1021/ac0705115	journal	September 2007
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 1, Issue 6 https://doi.org/10.1021/ct050164b	journal	November 2005
Configurational bias Monte Carlo: a new sampling scheme for flexible chains Siepmann, Jörn Ilja; Frenkel, Daan Molecular Physics, Vol. 75, Issue 1 https://doi.org/10.1080/00268979200100061	journal	January 1992
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble Panagiotopoulos, Athanassios Z. Molecular Physics, Vol. 61, Issue 4 https://doi.org/10.1080/00268978700101491	journal	July 1987
Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M. Molecular Physics, Vol. 63, Issue 4 https://doi.org/10.1080/00268978800100361	journal	March 1988
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena Klamt, Andreas The Journal of Physical Chemistry, Vol. 99, Issue 7 https://doi.org/10.1021/j100007a062	journal	February 1995
COSMOSPACE: Alternative to conventional activity-coefficient models Klamt, Andreas; Krooshof, Gerard J. P.; Taylor, Ross AIChE Journal, Vol. 48, Issue 10 https://doi.org/10.1002/aic.690481023	journal	October 2002
Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm Klamt, Andreas; Eckert, Frank Fluid Phase Equilibria, Vol. 260, Issue 2 https://doi.org/10.1016/j.fluid.2007.07.055	journal	November 2007
Prediction of vapor liquid equilibria using COSMOtherm Klamt, Andreas; Eckert, Frank Fluid Phase Equilibria, Vol. 217, Issue 1 https://doi.org/10.1016/j.fluid.2003.08.018	journal	March 2004
Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations Martin, Marcus G.; Siepmann, J. Ilja Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 99, Issue 5 https://doi.org/10.1007/s002140050345	journal	September 1998
Temperature Dependence of Transfer Properties: Importance of Heat Capacity Effects Wick, Collin D.; Siepmann, J. Ilja; Schure, Mark R. The Journal of Physical Chemistry B, Vol. 107, Issue 38 https://doi.org/10.1021/jp0223556	journal	September 2003
Aggregation in Dilute Solutions of 1-Hexanol in n -Hexane: A Monte Carlo Simulation Study Stubbs, John M.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 106, Issue 15 https://doi.org/10.1021/jp013759l	journal	April 2002
Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: A Monte Carlo simulation study Stubbs, John M.; Siepmann, J. Ilja The Journal of Chemical Physics, Vol. 121, Issue 3 https://doi.org/10.1063/1.1763842	journal	July 2004
Elucidating the Vibrational Spectra of Hydrogen-Bonded Aggregates in Solution: Electronic Structure Calculations with Implicit Solvent and First-Principles Molecular Dynamics Simulations with Explicit Solvent for 1-Hexanol in n -Hexane Stubbs, John M.; Siepmann, J. Ilja Journal of the American Chemical Society, Vol. 127, Issue 13 https://doi.org/10.1021/ja044380q	journal	April 2005

Similar Records

Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

Journal Article · Mon Sep 21 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:940500

Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.

Vapor-liquid equilibria of the binary systems nitrogen + bromotrifluoromethane, + bromochlorodifluoromethane, + 1,1,1,2,3,3,3-heptafluoropropane, and + trifluoroiodomethane from 293.2 to 313.2 K and 30 to 100 bar

Journal Article · Wed Jan 01 00:00:00 EST 1997 · Journal of Chemical and Engineering Data · OSTI ID:940500

Lim, J S; Kim, J D

Ultrasonic speed of sound and derived thermodynamic properties of liquid 1,1,1,2,3,3,3-heptafluoropropane (HFC227ea) from 248 K to 333 K and pressures up to 65 MPa

Journal Article · Thu Jun 01 00:00:00 EDT 2000 · Journal of Chemical and Engineering Data · OSTI ID:940500

Pires, P F; Esperanca, J M.S.S.; Guedes, H J.R.

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BINARY MIXTURES
BONDING
BUBBLES
ETHANOL
FORECASTING
HYDROGEN
MIXTURES
MOLECULAR STRUCTURE
SIMULATION

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

Citation Formats

References (36)

Similar Records

Related Subjects