O'Connell, John
Primary Appointment
Harry Douglas Forsyth Professor, Chemical Engineering
Contact Information
Email: jpo2x@virignia.edu
Research Interests
Molecular theory, simulation, and modeling with application to physical and biological systems.
Research Description
<br/><br/>Research programs of applied molecular theory, simulation and modeling are addressing the
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<LI>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.
<LI>Thermodynamic modeling and mesoscale simulation for properties relevant to protein separations via hydrophobic chromatography. </LI>
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<br/><br/>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.
<br/><br/>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
<br/><br/>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.