Chemical and Biomolecular Engineering

David A. Bruce, Ph.D.



David A. Bruce

Catalysis, Kinetics, and Molecular Modeling
Phone: 864-656-5425
Office:  211 Earle Hall

David Bruce with studentsEducation

Ph.D., Georgia Institute of Technology, 1994
B.S., Georgia Institute of Technology, 1992
B.S., Georgia Institute of Technology, 1991

Research Interests: Catalysis, Kinetics, and Molecular Modeling

Professor Bruce's principle research interests are in the areas of catalysis, kinetics, molecular sieve synthesis, pollution abatement, and molecular modeling. Some particular areas of interest include the development of heterogeneous chiral catalysts that can be used in the production of pharmaceutical and agricultural products; development of advanced waste treatment processes, including sonochemical and supercritical water oxidation; and the prediction of transport properties and structure-activity relationships for catalyst materials and biodegradable polymers via quantum mechanics and parallelized molecular dynamics (MD) methods.

Selected Publications

López, Dora E.; Mullins, Joseph C.; Bruce, D.A., "Energy Life Cycle Assessment for the Production of Biodiesel from Rendered Lipids in the U.S.", Ind. Eng. Chem. Res., ie-2009-00884x-R1, in press (2010).

Cristadoro, Anna; Kulkarni, Sourabh U.; Burgess, Ward A.; Cervo, Eduardo G.; Räder, Hans Joachim; Müllen, Klaus; Bruce, D.A.; Thies, Mark C., "Structural Characterization of the Oligomeric Constituents of Petroleum Pitches", Carbon, 47, 2358-2370 (2009).

Hosseini, Mahmoud Reza; Jalili, Nader; Bruce, D.A., "A Time-Dependent Multiphysics, Multiphase Modeling for Carbon Nanotube Synthesis using CVD", AIChE J., 55(12), 3152-3167 (2009). (DOI 10.1002/aic.11959)

O'Brien, Christopher P.; Stuart, Steven J.; Bruce, D.A.; Latour, Robert A., "Modeling of Peptide Adsorption Interactions with a Poly(lactic acid) Surface", Langmuir, 24(24), 14115-14124 (2008).

McAliley, James H.; O'Brien, Christopher P.; Bruce, D.A., "Continuum electrostatics for electronic structure calculations in bulk amorphous polymers: Application to polylactide", J. Phys. Chem. A, 112(31), 7244-7249 (2008).

López, Dora E.; Suwannakarn, Kaewta; Goodwin, James G. Jr.; Bruce, D.A., "Reaction Kinetics and Mechanism for the Gas- and Liquid-Phase Esterification of Acetic Acid with Methanol on Tungstated Zirconia", Ind. Eng. Chem. Res., 47(7), 2221-2230 (2008).

López, Dora E.; Goodwin, James G. Jr.; Bruce, D.A.; Furuta, S., "Esterification and transesterification using modified-zirconia catalysts", App. Catal. A: General, 339, 76-83 (2008). 

Li, Xianfeng; O'Brien, Christopher P.; Collier, Galen; Vellore, Nadeem A.; Wang, Feng; Latour, Robert A.; Bruce, D.A.; Stuart, Steven J., "An Improved Replica-Exchange Sampling Method: Temperature Intervals with Global Energy Re-assignment (TIGER)" J. Chem. Phys., 127(16), 164116 (2007).

López, Dora E.; Goodwin, James G., Jr.; Bruce, D.A., "Transesterification of Triacetin with Methanol on Nafion® Acid Resins", J. Catalysis, 245, 381-391 (2007).

López, Dora E.; Suwannakarn, Kaewta; Bruce, D.A.; Goodwin, James G., Jr., "Esterification and transesterification on tungstated zirconia: Effect of calcination temperature", J. Catalysis, 247, 43-50 (2007).

Adisa, Bamidele; Bruce, D.A., "Solvophobic and Steric Effects of Side Groups on Polymer Folding: Molecular Modeling Studies of Amine-Functionalized m-Poly(phenyleneethynylene) Foldamers in Aqueous Solution", J. Phys. Chem. B., 109(42), 19952-19959 (2005).

O'Brien, Christopher P.; Thies, Mark C.; Bruce, D.A., "Supercritical Water Oxidation of the PCB Congener 2-Chlorobiphenyl in Methanol Solutions: A Kinetic Analysis", Environ. Sci. Technol., 39(17), 6839-6844 (2005).