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David A. Bruce, Ph.D. -- Publications

Refereed Journal Publications

Kesterson, M.; Bruce, D., "Molecular Dynamics Simulations of Discotic Polynuclear Aromatics: Prediction of Oxygen Diffusivity", to be submitted, J. Comp. Chem., 2007.

Kesterson, M.; Bruce, D.; Ogale, A., "Molecular Dynamics Simulations of Discotic Polynuclear Aromatics: Force Field Selection and Property Prediction", to be submitted, Carbon, 2007.

Howard, C.G.; Bruce, D.A., "Oxidation of Olefins using Dendrimer Templated Mesoporous Titanosilicates", to be submitted, Catalysis Letters, 2007.

O’Brien, C.P.; Bruce, D.A., “Quantum Mechanics Simulation of L-Lactic Acid Oligomers”, submitted to J. Phys. Chem. B, (2005).

O’Brien, C.P.; Bruce, D.A., “Development of Molecular Mechanics Force Field Parameters for Polylactide”, submitted to J. Phys. Chem. B, (2005).

Li, XianFeng; O’Brien, Christopher P.; Collier, Galen; Vellore, Nadeem A.; Wang, Feng; Latour, Robert A.; Bruce, David A.; Stuart, Steven J., “An Improved Replica-Exchange Sampling Method: Temperature Intervals with Global Energy Re-assignment (TIGER)”, submitted to J. Chem. Phys. (2007).

Lopez, D.E.; Goodwin, J.G. Jr.; Bruce, D.A., “Transesterification of Triacetin with Methanol on Nafion® Acid Resins”, J. Catal., 245, 381-391 (2007).

López, D.; Suwannakarn, K.; Bruce, D.; Goodwin, J., Jr., “Esterification and transesterification on tungstated zirconia: Effect of calcination temperature”, J. Catalysis, 247, 43-50 (2007).

Adisa, B.; 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).

Lopez, D.E.; Goodwin, J.G. Jr.; Bruce, D.A.; Lotero, E., “Transesterification of Triacetin with Methanol on Acid and Base Catalysts”, Applied Catalysis A, 295(2), 97-105 (2005).

O’Brien, C.P.; Thies, M.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).

Daly, P.A.; Bruce, D.A.; Melik, D.H.; Harrison, G.M., “Thermal degradation kinetics of Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate)”, J. Appl. Polym. Sci., 98(1), 66-74 (2005).

Lotero, E.; Liu, Y.; Lopez, D.E.; Suwannakarn, K.; Bruce, D.A.; Goodwin, J.G. Jr., “Synthesis of Biodiesel Via Acid Catalysis”, Indust. Eng. Chem. Res., 44(14), 5353-5363 (2005).

Rice, R.W.; Bruce, D.A.; Kuhnell, D.R.; McDonald, C.I., “A Gas Phase Kinetics Experiment for the Unit Operations Laboratory”, Chem. Eng. Educ., 39(3), 238-243 (2005).

Perkins, D.M.; Bruce, D.A.; Gooding, C.H.; Butler, J.T., “An Automated Distillation Column for the Unit Operations Laboratory”, Chem. Eng. Educ., 39(2), 104-109 (2005).

Adisa, B.; Bruce, D.A., “Molecular Dynamics Simulations of Helix-Forming, Amine- Functionalized m-Poly(phenyleneethynylene)s”, J. Phys. Chem. B, 109(15), 7548-7556 (2005).

Rogers, M.C.; Adisa, B.; Bruce, D., "Synthesis and Characterization of Dendrimer-Templated Mesoporous Oxidation Catalysts", Catalysis Letters, 98(1), 29-36(2004).

Bruce, D.A., “The Synthesis, Characterization, and X-ray Crystal Structure of trans-bis(1,3-diamino-2-propanolato-N,N’,O)-cobalt (III) perchlorate trihydrate”, J. Chem. Crystallogr., 33(7), 569-574 (2003).

Bartlett, M.G.; Bruce, D.A.; Busch, K.L., "Ions Formed by Reaction between Solvent and Sample in the Liquid Secondary Ion Mass Spectra of Some Metal Acetylacetonates", Applied Spectroscopy, 51, 1757-1760 (1997).

Bartlett, M.G.; Haas, G.M.; Bruce, D.A.; Thomas, S.M.; White, M.G.; Bertrand, J.A.; Busch, K.L., "Characterization of Supported and Unsupported Transition Metal Complexes by Liquid Secondary Ion Mass Spectrometry", Analytica Chimica Acta, 346(2), 223-236 (1997).

Bruce, D.A.; Wilkinson, A.P.; White, M.G.; Bertrand, J.A., "The Synthesis and Characterization of an Aluminophosphate with Chiral Layers; trans-Co(dien)2·Al3P4O16·3H2O" , J. Solid State Chem., 125, 228-233 (1996).

Bruce, D.A.; Wilkinson, A.P.; White, M.G.; Edwards, J., "The Synthesis and Structure of a Chiral Layered Aluminophosphate containing the Template Co(tn)33+", Chem. Comm., 2059-2060 (1995).

Bartlett, M.G.; Burns, S.A.; Bruce, D.A.; Busch, K.L., "Alumatrane Revisited: Distribution of Oligomeric Ions in Electron Impact Ionization, Chemical Ionization and Liquid Secondary Ion Mass Spectra", J. Mass Spectrometry, 30(5), 741-746 (1995).

Bruce, D.A.; Bertrand, J.A.; White, M.G., "The Effects of Molecular Structure upon Complex-Support Interactions", AIChE Journal, 39, 1966-1975 (1993).

Conference Proceedings (Reviewed)

Hirt, D. E., Cox, C. L., Bruce, D. A., Gooding, C. H., Harrison, G. M., Husson, S. M., Kilbey II, S. M., Rice, R. W., and Switzer, D. M., "Using a Hierarchical Model of Cognition to Enhance Polymer Education," ANTEC 2004 - Proceedings of the 62nd Annual Technical Conference & Exhibition, Chicago, Society of Plastics Engineers, 50, 3580-3584 (2004).

Switzer, D. M., Bruce, D. A., Gooding, C. H., Harrison, G. M., Hirt, D. E., Husson, S. M., Kilbey II, S. M., and Rice, R. W., "A Professional Development Survey for Engineering Undergraduates," proceedings of ASEE Annual Conference, Salt Lake City, June 20-23, 2004.

Switzer, D. M., Husson, S. M., Bruce, D. A., Gooding, C. H., Harrison, G. M., Hirt, D. E., Kilbey II, S. M., and Rice, R. W., "Implementing and Assessing a Hierarchical Cognitive Model to Educate Engineering Undergraduates," proceedings of ASEE Annual Conference, Nashville, June 22-25, 2003.

D.E Hirt, D.A. Bruce, C.H. Gooding, J.M. Haile, G.M. Harrison, S.M. Husson, S.M. Kilbey II, R.W. Rice, D.M. Switzer. Applying a Hierarchical Model of Mental Growth to Educate Undergraduate Engineering Students, Proceedings of the 2001 ASEE Annual Meeting.

Dolan, H.A.; Holger, H.W.S.; Bruce, D.A., "Sonochemical Oxidation of Organic Contaminants in Waste Water", "Reaction Engineering for Pollution Prevention", Elsevier, Proceedings of Congress on Environmental Reaction Engineering, Miami, Fl, 1998.

Wilkinson, A.P.; Bruce, D.A.; Gray, M.J.; Stalder, S.M.; White, M.G., "The Synthesis and Catalytic Properties of Some Chiral Layered and 3D Framework Materials Prepared using Metal Complex Templates", "Microporous and Macroporous Materials", eds. R.F. Lobo, J.S. Beck, S.L. Suib, D.R. Corbin, M.E. Davis, L.E. Iton, and S.I. Zones, MRS, Pittsburgh, PA, 1996.

Bertrand, J.A.; Bruce, D.A.; Wilkinson, A.P.; Dai, E.P.; Petty, R.H.; White, M.G., "Microporous Crystalline Solids Synthesized using Chiral Transition Metal Complexes as Templates", "Catalysis of Organic Reactions", ed. R.E. Malz, Jr., p. 435-443, Marcel Dekker Inc., New York, 1996.

Bruce, D.A.; Bertrand, J.A.; Occelli, M.L.; White, M.G., "The Design of Microporous Crystalline Solids Using Metal Complexes as Templating Agents: Preparation, Structure, and Characterization", "Catalysis of Organic Reactions", ed. M.G. Scaros and M.L. Prunier, p. 545-551, Marcel Dekker Inc., New York, 1995.

Mitchell, M.; White, M.G.; Bruce, D.A.; Gatimu, E., "Simultaneous SO2/NOX Abatement on Copper Exchanged Zeolites", Proceedings - NOBCChE, 21, 285-287, 1994.

Conference Proceedings (Unreviewed)

McAliley, J.; O’Brien, C.; Bruce, D., “Prediction of Renewable Polymer Properties using Quantum and Molecular Modeling”, Extended Abstract, AIChE National Meeting, Cincinnati, OH, Nov. 2005.

Lopez, D.E.; Goodwin, J.G. Jr.; Lotero, E.; Bruce, D.A., "Transesterification of Glycerol Triacetate with Methanol Over Acid and Base Catalysts", Extended Abstract, AIChE National Meeting, Austin, TX, Nov. 2004.

Bruce, D.A.; Adisa, B., "Replica Exchange Molecular Dynamics Modeling of Foldamers", AIChE National Meeting, Extended Abstract, Austin, TX, Nov. 2004.

Castle, J.W.; Bruce, D.A.; Brame, S.E.; Brooks, D.A.; Falta, R.W.; Murdoch, L.C., "Design and Feasibility of Creating Gas-Storage Caverns by Using Acid to Dissolve Carbonate Rock Formations", SPE (Soc. Petroleum Eng.) Eastern Reg. Meet., Charlestown, West Virginia, September 15-17, 2004.

O'Brien, C.P.; Thies, M.C., Bruce, D.A., "Supercritical Water Oxidation of the PCB Congener 2-Chlorobiphenyl: A Kinetic Analysis", "ACS Abstracts, Division of Environmental Chemistry Vol. 43, No. 2, 226th ACS National Meeting, New York, September 7-11, 2003.

Husson, S. M., Bruce, D. A., Gooding, C. H., Harrison, G. M., Hirt, D. E., Kilbey II, S. M., Rice, R. W. and Switzer, D. M., "Applying and Assessing a Hierarchical Model of Mental Growth to Educate Undergraduate Engineering Students," proceedings of ASEE/SEFI/TUB International Colloquium, Berlin, October 1-4, 2002.

M. R. Kesterson, A. A. Ogale, and D. A. Bruce, "Property Prediction of Coronene and Mesophase Structures", Proceedings of EUROCARBON 2000 (July, Berlin, Germany), 27-28, 2000.

Wilkinson, A.P.; Bruce, D.A.; Stalder, S.M.; Gray, M.J.; White, M.G., "Chiral Metal Complexes as Templates for the Synthesis of Novel Aluminophosphate and Gallophosphate Materials", ACS Preprints, 212 (Aug., Orlando, Fl), 235, 1996.

Bruce, D.A.; Mack, S.D., "Synthesis of Chiral Molecular Sieves using Chiral Metal Complexes as Templates", ACS Preprints, 212 (Aug., Orlando, Fl), 7, 1996.

Bruce, D.A.; Bertrand, J.A.; Wilkinson, A.P.; White, M.G., "Synthesis and Characterization of Chiral Aluminum Phosphates", ACS Preprints, 212 (Aug., Orlando, Fl), 4, 1996.

Dai, P.E.; Bruce D.A.; Petty, R.H., "Relation Between Structure and Performance of Zeolites in n-Heptane Cracking," ACS Preprints, Division of Petroleum Chemistry (Austin, TX), 1993.

Bertrand, J.A.; Bruce, D.A.; Choksi, H.; White, M.G., "Supported Copper Oxide (CuO) Catalysts Prepared from Polynuclear Metal Complexes", ACS Preprints, (Aug., Washington, D.C.), 37(4), 1129-1135, 1992.

Bertrand, J.A.; Bruce, D.A.; Choksi, H.; White, M.G., "Novel CuO/Silica Catalyst Prepared from Polynuclear Metal Complexes," U-5.5, MRS (Dec., Boston, MA) 1991.

Bertrand, J.A.; Bruce, D.A.; Choksi, H.; White, M.G., "The Catalytic Properties of Supported CuO Catalysts Prepared from Mononuclear, Dinuclear, and Trinuclear Cu Complexes," AIChE Preprints, 99-C, (Nov., Los Angeles, CA) 1991.

Research Reports

Goodwin, J.G., Jr.; Bruce, D.A.; Lotero, E.; Liu,Y.; Lopez, D.E.; Suwannakarn, K.; Gangwal, S.; McMichael, W.J., “Heterogeneous Catalyst Development for Biodiesel Synthesis”, Grant No. 68-3A75-3-147, United State Department of Agriculture (USDA), Second Annual Technical Report (October 2005).

Castle, J. W. (PI); Falta, R. W.; Bruce, D. A.; Foley, J.; Murdoch, L.; Brame, S. E.; Brooks, D., “Fracture dissolution of carbonate rock: an innovative process for gas storage”, Clemson University, Topical Report – Year 2 - DE-FC26-02NT41299, DOE-NETL (May 2005).

Castle, J. W. (PI); Bruce, D. A.; Falta, R. W.; Murdoch, L.; Brame, S. E.; Brooks, D., “Fracture dissolution of carbonate rock: an innovative process for gas storage”, Clemson University, Topical Report - Year 1 - DE-FC26-02NT41299, DOE-NETL (March 2004).

Hamilton, E. A.; Matthews, M. A.; Bruce, D. A.; Davis, T.; Thies, M. C.; Weidner, J.; White, R.; Lowry, N.; Oji, L.; Pickett, J., “Basic Engineering Research For D&D Of R Reactor Storage Pond Sludge: Electrokinetics, Carbon Dioxide Extraction, And Supercritical Water Oxidation”, University of South Carolina, Final Report - Project Number: 64979-SC, Grant Number: DE-FG07-98ER 14923, DOE-SRS (January 2002).

Book Chapters

Bruce, D. A.; Narredy, A., “Sonochemical Reaction Engineering”, in Encyclopedia of Chemical Processing, Sunggyu, (K.B.) Lee, Ed., pg. 2811-2823, Taylor & Francis: New York, 2006.

Lotero, E.; Goodwin, J.G., Jr.; Bruce, D.A.; Suwannakarn, K.; Liu, Y.; Lopez, D., “The Catalysis of Biodiesel Synthesis”, in Catalysis Volume 19, Spivey, J.J., Ed., The Royal Society of Chemistry: London, 2005.

Last Updated:April 18, 2009 -- Site Maintained by: Donna Kilbourne
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