Development and application of molecular theories

The ability to accurately predict the thermodynamic properties of fluids is central to product and process design. One technique we use to model complex fluids is the statistical associating fluid theory (SAFT) equation of state. SAFT has been used extensively to successfully describe the phase behavior of a wide range of industrially important substances and their mixtures. In particular in this area our work has focused on examining the phase behavior of pure components and binary mixtures of noble gases, hydrocarbons, perfluorocarbons and polymers.

Additionally in the continuing development of SAFT and other theories of the liquid state we perform molecular simulations of model systems. Using Monte Carlo simulations we can obtain exact data for the properties of the model and through comparison with the theoretical prediction evaluate the validity of appproximations made in deriving the theory.

We collaborate in this area with the experimental group of Eduardo Filipe from Lisbon, Portugal and Yurij Kalyuzhnyi from the Institute for Condensed Matter Physics, Lviv, Ukraine.

Snapshot from a GIBBS ensemble simulation of
a Lennard-Jones tetramer

Supported by NSF and DOE/BES

Relevant Publications*

C. McCabe, A. Galindo, A. Gil-Villegas, and G. Jackson, “Predicting the high-pressure phase equilibria of binary mixtures of n-alkanes with the SAFT-VR approach,” International Journal of Thermophysics, 19, 1511-1522 (1998).

C. McCabe, A. Gil-Villegas, and G. Jackson, “Predicting the High-Pressure Phase Equilibria of Methane + n-Hexane Using the SAFT-VR Approach,” Journal of Physical Chemistry B, 102, 4183-4188 (1998).

C. McCabe, A. Galindo, A. Gil-Villegas, and G. Jackson, “Predicting the High-Pressure Phase Equilibria of Binary Mixtures of Perfluoro-n-Alkanes + n-Alkanes Using The SAFT-VR Approach,” Journal of Physical Chemistry B, 102, 8060-8069 (1998).

C. McCabe, A. Gil-Villegas, and G. Jackson, “Gibbs Ensemble Computer Simulation And SAFT-VR Theory of Non-Conformal Square-Well Monomer-Dimer Mixtures,” Chemical Physics Letters, 303, 27-36 (1999).

C. McCabe and G. Jackson, “The Thermodynamics of Heteronuclear Molecules Formed From Bonded Square-Well (BSW) Segments Using the SAFT-VR Approach,” Molecular Physics, 97, 551-558 (1999).

C. McCabe and G. Jackson, ‘SAFT-VR Modeling of the Phase Equilibrium of Long-Chain n-Alkanes,” Physical Chemistry Chemical Physics, 1, 2057-2064 (1999).

E. J. M. Filipe, E. J. S. Gomes de Azevedo, L. F. G. Martins, V. A. M. Soares, J. C. G. Calado, C. McCabe and G. Jackson, “Thermodynamics of Liquid Mixtures of Xenon With Alkanes: Xenon + Ethane and Xenon + Propane,” Journal of Physical Chemistry B, 104, 1315-1321 (2000).

E. J. M. Filipe, L. F. G. Martins, J. C. G. Calado, C. McCabe and G. Jackson, “Thermodynamics of Liquid Mixtures of Xenon With Alkanes: Xenon + Butane and Xenon + i-Butane,” Journal of Physical Chemistry B, 104, 1322-1325 (2000).

C. McCabe, E. J. M. Filipe, G. Jackson, “On the liquid mixtures of xenon, alkanes and perfluoroalkanes,” Physical Chemistry Chemical Physics, 3, 2852-2855 (2001).

E. J. M. Filipe, L. M. B. Dias, J. C. G. Calado, C. McCabe and G. Jackson, "Is Xenon and Enobled Alkane?" Physical Chemistry Chemical Physics, 4, 1618-1621 (2002).

R. P. Bonifácio, E. J. M. Filipe, C. McCabe, M. F. Costa Gomes, A. A. H. Pádua, "Predicting the Solubility of Xenon in n-Hexane and n-Perfluorohexane: A Simulation and Theoretical Study," Molecular Physics, 100, 2547-2553 (2002).

C. McCabe, Y. V. Kalyuzhnyi and P. T. Cummings, “Thermodynamic Properties of Freely-Jointed Hard-Sphere Multi-Yukawa Chain Fluids: theory and Simulation,” Fluid Phase Equilibria, 194, 185-196 (2002).

Y. V. Kalyuzhnyi, C. McCabe, P. T. Cummings and G. Stell, “Thermodynamic Properties of Freely-Jointed Hard-Sphere Multi-Yukawa Chain Fluids: Theory and Simulation,” Molecular Physics, 100, 2499-2517 (2002).

L. M. B. Dias, R P. Bonifácio, E. J. M. Filipe, J. C. G. Calado, C. McCabe and G. Jackson, “Thermodynamics of Liquid Mixtures of Butane with Boron Trifluoride (BF3),” Fluid Phase Equilibria, accepted for publication (2002).

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