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Research
Interests
Research programs of applied molecular theory,
simulation and modeling are addressing the
- Development
and analysis of correlations and predictive models
for thermophysical properties of fluids for chemical
process design including pharmaceuticals and the Sulfur-Iodine Process for hydrogen
production.
- Thermodynamic modeling and mesoscale simulation
for properties relevant to protein separations via hydrophobic chromatography.
Statistical
mechanical methods based on molecular correlation functions
and their connections to fluctuation properties lead
to particularly simple descriptions of densities and
activities of strongly nonideal fluids. These focus
on liquids with dissolved gases and with salts including
systems under high pressures as well as near-critical
solvents such as water and carbon dioxide.
Examination is being made of process and property models, as well as ultimate energy
requirements, to determine the data needs and efficiencies of the Sulfur-Iodine process
for large-scale hydrogen production
The observed effects of mobile-phase composition and surface features on
protein recovery in reversed phase and hydrophobic interaction
chromatography are being modeled to determine optimal
separation design conditions from a minimum of data.
Current collaborations involve colleagues in the U.S. and Denmark.
Selected
Publications
Poling,
B., Prausnitz, J.M., and O'Connell, J.P., "Properties
of Gases and Liquids, 5th Ed.", McGraw-Hill Book
Company, 2001. ISBN 0-07-011682-2. (Errata at http://www.che.virginia.edu/PGL5)
O'Connell,
J.P., Haile, J.M., "Thermodynamics:
Fundamentals for Applications", Cambridge University
Press, 2005. ISBN 0-521-58206-7. (Errata at http://www.cambridge.org)
Abildskov, J.; O'Connell, J. P.;
"Thermodynamic method for obtaining the solubilities of complex medium-sized
chemicals in pure and mixed solvents", Fluid Phase Equil., 2005, 228-229(1), 395-400.
Plyasunov, A.V; Shock, E.L.; O'Connell, J.P.; "Corresponding-states correlations for estimating partial molar volumes of nonelectrolytes at infinite dilution in water over extended temperature and pressure ranges", Fluid Phase Equil., 2006, 247(1), 18-31.
Fogle, J.L., O'Connell, J.P., Fernandez, E.J., "Loading, stationary phase, and salt effects during hydrophobic interaction chromatography: alpha-Lactalbumin is stabilized at high loadings", J. Chromatography A, 2006, 1121(2), 209-218 (2006).
Gani, R., Muro-Sune, N., Sales-Cruz, M., Leibovici, C., O'Connell, J.P., "Mathematical and numerical analysis of classes of property models", Fluid Phase Equil., 2006, 250(1-2), 1-32.
Xiao Y.Z, Jones T.T., Laurent A.H., O'Connell J.P. , Przybycien T.M. , Fernandez E.J., "Protein instability during HIC: Hydrogen exchange labeling analysis and a framework for describing mobile and stationary phase effects", Biotechnology and Bioengineering, 2007, 96 (1): 80-93.
Xiao, Y., Rathore, A., O'Connell, J.P., Fernandez, E.J.
"Generalizing a two-conformation model for describing salt and temperature effects on protein retention and stability in hydrophobic interaction chromatography", Journal of Chromatography A, 2007, 1157 (1-2), pp. 197-206.
Christensen, S., Peters, G.H., Hansen, F.Y., O'Connell, J.P., Abildskov, J., "Generation of thermodynamic data for organic liquid mixtures from molecular simulations", Molecular Simulation, 2007, 33 (4-5), pp. 449-457.
O'Connell,
J.P., "History of AIChE Awards and Fellows", To be published in AIChE Centennial Book, 2008.
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