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Selected Publications By Topic

Pyrolysis of Biomass Model Compounds

Poutsma, M. L., The Radical Stabilization Energy of a Substituted Carbon-Centered Free Radical Depends both on the Functionality of the Substituent and the Ordinality of the Radical. J. Org. Chem. 2011, 76, 270.

Beste, A.; Buchanan, A. C., III, Kinetic Analysis of the Phenyl-shift Reaction in β-O-4 Lignin Model Compounds: A Computational Study. J. Org. Chem. 2011, 76, 2195.

Poutsma, M. L., Chain Elongation during Thermolysis of Tetrafluoroethylene and Hexafluoropropylene: Modeling of Mechanistic Hypotheses and Elucidation of Data Needs. J. Anal. Appl. Pyrol. 2011, 92, 25.

Beste, A.; Buchanan, A. C., III, Challenges in the Computation of Rate Constants for Lignin Model Compounds in Rate Constant Calculation for Thermal Reactions: Methods and Applications. DaCosta, H., Ed.; John Wiley & Sons, Inc.: New York, NY 2011, in press.

Lee, J. W.; Buchanan, III, A. C.; Evans, B. R.; Kidder, M. K., Partial Oxidation of Biochar for Enhanced Cation Exchange Capacity in Advanced Biofuels and Bioproducts. Lee, J. W., Ed.; Springer: New York, NY 2011, in press.

Younker, J. M.; Beste, A.; Buchanan, A. C., III, Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds: Intramolecular Hydrogen Bonding in Phenethyl Phenyl Ethers. ChemPhysChem. 2011, in press.

Beste, A.; Buchanan, A. C., III, Substituent Effects on the Reaction Rates of Hydrogen Abstraction in the Pyrolysis of Phenethyl Phenyl Ethers. Energy Fuels 2010, 24, 2857.

Beste, A., One-Dimensional Anharmonic Oscillator: Quantum Versus Classical Vibrational Partition Functions. Chem. Phys. Lett. 2010, 493, 200.

Buchanan, A. C., III; Kidder, M. K.; Beste, A., Pyrolysis Behavior of Lignin Model Compounds. Prepr. Pap.- Am. Chem. Soc., Div. Fuel Chem. 2010, 55(1), 497.

Britt, P. F.; Buchanan, A. C., III; Kidder, M. K.; Beste, A.; Sumpter, B. G., .Experimental and Theoretical Investigation into the Pyrolysis Mechanisms of Lignin Model Compounds. Prepr. Pap.- Am. Chem. Soc., Div. Fuel Chem. 2010, 55(2), 214.

Beste, A.; Buchanan, A. C., III, Ab Initio Study on the Hydrogen Abstraction Reactions on Substituted Phenethyl Phenyl Ethers. Prepr. Pap.- Am. Chem. Soc., Div. Fuel Chem. 2009, 54(2), 926.

Beste, A.; Buchanan, A. C., III, Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers. J. Org. Chem. 2009, 74, 2837.

Poutsma, M. L., Further Considerations of the Sources of the Volatiles from Pyrolysis of Polystyrene. Polym. Degrad. Stab. 2009, 94, 2055.

A. Beste, A. C. Buchanan, III, and R. J. Harrison, “Computational Prediction of a/ß-Selectivities in the Pyrolysis of Oxygen Substituted Phenethyl Phenyl Ethers,” J. Phys. Chem. A 2008, 112, 4982-4988.

Poutsma, M. L., Comparison of Mechanistic Models for Correlation of Activation Energies of Liquid-Phase Addition of Carbon-Centered Radicals to Terminal Olefins. J. Phys. Org. Chem. 2008, 21, 758.

Poutsma, M. L., Choice of Bond Dissociation Enthalpies on Which to Base the Stabilization Energies of Simple Radicals: DH(R-H) Is Preferred Because DH(R-Me) and DH(R-R) Are Perturbed by Changes in Chain Branching. J. Org. Chem. 2008, 73, 8921.

Britt, P. F.; Buchanan, A. C., III; Kidder, M. K., Pyrolysis Mechanisms of Lignin Model Compounds. Prepr. Pap.- Am. Chem. Soc., Div. Fuel Chem. 2008, 53(1), 288.

P. F. Britt, M. K. Kidder, and A. C. Buchanan, III, “Oxygen Substituent Effects in the Pyrolysis of Phenethyl Phenyl Ethers,” Energy Fuels 2007, 21, 3102-3108.

A. Beste, A. C. Buchanan, III, P. F. Britt, B. C. Hathorn, and R. J. Harrison, “Kinetic Analysis of the Pyrolysis of Phenethyl Phenyl Ether: Computational Prediction of a/ß-Selectivities,” J. Phys. Chem. A 2007, 111, 12118-12126.

P. F. Britt, A. C. Buchanan, III, M. K. Kidder, and C. V. Owens, Jr., “Influence of Steroid Structure on the Pyrolytic Formation of Polycyclic Aromatic Hydrocarbons,” J. Anal. Appl. Pyrolysis 2003, 66, 71-95.

P. F. Britt, A. C. Buchanan, III, M. J. Cooney, D. R. Martineau, “Flash Vacuum Pyrolysis of Methoxy-Substituted Lignin Model Compounds,” J. Org. Chem. 2000, 65, 1376-1389.

Pore Confinement Effects on Organic Reactions

Kidder, M. K.; Chaffee, A. L.; Nguyen, M.-H. T.; Buchanan, A. C., III, Pyrolysis of Phenethyl Phenyl Ether Tethered in Mesoporous Silica. Effects of Confinement and Surface Spacer Molecules on Product Selectivity. J. Org. Chem. 2011, 76, 6014.

Waksburg, A.; Nguyen, M.-H. T.; Chaffee, A. L.; Kidder, M. K.; Buchanan, A. C., III; Britt, P. F., Molecular Dynamics Modeling of Tethered Organics in Confined Spaces. Mol. Simul. 2011, in press.

Buchanan, A. C., III; Kidder, M. K.  Tailored Mesoporous Silicas: From Confinement Effects to Catalysis in Catalytic Materials for Energy, Green Processes, and Nanotechnology. Dai, S., Liu, J., Kung, H. H., Mou, C.-Y., Eds.; Materials Research Society: Warrendale, PA 2010, 1217, 1217-Y02-01.

Kidder, M. K.; Buchanan, A. C., III; Britt, P. F., Interface and Pore Confinement Effects in the Pyrolysis of Phenethyl Phenyl Ether. Prepr. Pap.- Am. Chem. Soc., Div. Fuel Chem. 2009, 54(2), 930.

Hicks, J. C.; Dabestani, R.; Buchanan, A. C., III; Jones, C. W., Assessing Site-Isolation of Amine Groups on Aminopropyl-Functionalized SBA-15 Materials via Spectroscopic and Reactivity Probes. Inorg. Chim. Acta 2008, 361, 3024.

R. Dabestani, M. K. Kidder, A. C. Buchanan, III, “Pore Size Effect on the Dynamics of Excimer Formation for Chemically Attached Pyrene on Various Silicas,” J. Phys. Chem. C 2008, 112, 11468-11475.

M. K. Kidder and A. C. Buchanan, III, “Effect of Pore Confinement and Molecular Orientation on Hydrogen Transfer for a Free-Radical Reaction in Mesoporous Silica,” J. Phys. Chem. C 2008, 112, 3027-3031.

E. J. Kintzel, Jr., K. W. Herwig, M. K. Kidder, P. F. Britt, A. C. Buchanan, III, and A. L. Chaffee, “A Quasielastic Neutron Scattering Study of the Dynamics of Alkane and Ether Molecules Tethered to the Surface of MCM-41,” In Quasi-Elastic Neutron Scattering Conference 2006, Sokol, P. E., Kaiser, H., Baxter, R., Pynn, R., Bossev, D., Leuschner, M., Eds.; Materials Research Society: Warrendale, PA, 2007, pp 31-36.

M. K. Kidder, P. F. Britt, A. L. Chaffee, and A. C. Buchanan, III,” Confinement Effects on Product Selectivity in the Pyrolysis of Phenethyl Phenyl Ether in Mesoporous Silica,” Chem. Commun. 2007, 52-54.

M. K. Kidder, P. F. Britt, and A. C. Buchanan, III, “Pyrolysis of Benzyl Phenyl Ether Confined in Mesoporous Silica,” Energy Fuels 2006, 20, 54-60.

M. K. Kidder, P. F. Britt, Z. Zhang, S. Dai, E. W. Hagaman, A. L. Chaffee, and A. C. Buchanan, III, “Pyrolysis of Mesoporous Silica-Immobilized 1,3-Diphenylpropane. Impact of Pore Confinement and Size,” J. Am. Chem. Soc. 2005, 127, 6353-6360.

Metal Hydrides for Hydrogen Storage

J-C Zhao, D. A. Knight, G. M. Brown, J. W. Reiter, R. C. Bowman, Jr., J. A. Zan, J. G. Kulleck, C. Kim, and S.-J. Hwang, “Study of Aluminoborane Compound AlB4H11 for Hydrogen Storage,” J. Phys Chem. C, 2009, 113, 2-11.

NMR Spectroscopy

Lee, M.-Y.; Jiao, J.; Mayes, R.; Hagaman, E.; Barnes, C. E., The Targeted Synthesis of Single Site Vanadyl Species on the Surface and in the Framework of Silicate Building Block Materials. Catal. Today 2011, 160, 153.

Zhang, L.; Ma, Z.; Jiao, J.; Yin, H.; Yan, W.; Hagaman, E. W.; Yu, J.; Dai, S., Surface Functionalization of Mesoporous Silica SBA-15 by Liquid-Phase Grafting of Zirconium Phosphate. Micropor. Mesopor.  Mater. 2010, 129, 200.

Toops, T. J.; Nguyen, K.; Foster, A. L.; Bunting, B. G.; Ottinger, N. A.; Pihl, J. A.; Hagaman, E. W.; Jiao, J., Deactivation of Accelerated Engine-Aged and Field-Aged Fe-Zeolite SCR Catalysts. Catal. Today 2010, 151, 257.

Hagaman, E. W.; Jiao, J.; Chen, B.; Yin, H.; Dai, S., Surface Alumina Species on Modified Titanium Dioxide: A Solid-State 27Al MAS and 3QMAS NMR Investigation of Catalyst Supports. Solid State Nucl. Magn. Reson. 2010, 37, 82.

Mamantov, E.; Faraone, A.; Hagaman, E. W.; Han, K. S.; Fratini, E., A Low-Temperature Crossover in Water Dynamics in an Aqueous LiCl Solution: Diffusion Probed by Neutron Spin-Echo and Nuclear Magnetic Resonance. J. Phys. Chem. B 2010, 114, 16737.

Zhang, L.; Ma, Z.; Jiao, J.; Yin, H.; Yan, W.; Hagaman, E. W.; Yu, J.; Dai, S., Layer-by-Layer Grafting of Titanium Phosphate onto Mesoporous Silica SBA-15 Surfaces: Synthesis, Characterization, and Applications. Langmuir 2009, 25, 12541.

Zhu, H.; Bao, L.; Mahurin, S. M.; Baker, G. A.; Hagaman, E. W.; Dai, S., Seeded Growth of Robust SERS-active 2D Au@Ag Nanoparticulate Films. J. Mater. Chem. 2008, 18, 1079.

Hagaman, E. W.; Jiao, J.; Moore, T. “The Generation of Intense Radiofrequency Fields in µCoils” J. Magn. Reson. 2008 193, 150-152.

Jiao, J.; Lee, M-Y.; Barnes, C. E.; Hagaman, E. W. "119Sn NMR Chemical Shift Tensors in Anhydrous and Hydrated Si8O20(SnMe3)8 Crystals” Magn. Reson. Chem,. 2008, 46, 690-692.

Yan, W. F.; Ma, Z.; Mahurin, S. M.; Jiao, J.; Hagaman, E.W.; Overbury, S. H.; Dai, S. “Novel Au/TiO2/Al2O3 ·xH2O Catalysts for CO Oxidation” Catal. Lett. 2008, 121, 209-218.

Kidder, M. K.; Britt, P. F.; Zhang, Z.; Dai, S.; Hagaman, E. W.; Chaffee, A. L.; Buchanan, A. C. III “ Pyrolysis of Mesoporous Silica Immobilized 1,3-Diphenylpropane. Impact of Pore Confinement and Size” J. Am. Chem. Soc. 2005, 127, 6353-6360.

Zhu, H.; Pan, Z.; Hagaman, E. W.; Liang, C.; Overbury, S. H.; Dai, S. “Facile One-Pot Synthesis of Gold Nanoparticles Stabilized with Bifunctional Amino/Siloxy Ligands” J. Coll. Interface Sci. 2005, 287, 360-365.

Hagaman, E. W.; Zhu, H.; Overbury, S. H.; Dai, S. “13C NMR Characterization of the Organic Constituents in Ligand-Modified Hexagonal Mesoporous Silicas: Media for the Synthesis of Small, Uniform-Size Gold Nanoparticles” Langmuir, 2004, 20, 9577-9584.

Sigman, M. E.; Read, S.; Barbas, J. T.; Ivanov, I.; Hagaman, E. W.; Buchanan , III, A. C.; Dabestani, R.; Kidder, M. K.; Britt, P. F. “Rapid Molecular Motion of Pyrene and Benzene Moieties Covalently Attached to Silica Surfaces” J. Phys. Chem. A, 2003, 107, 3450-3456.

Materials and Techniques for Forensics

Wargacki, S. P., Lewis, L. A., Dadmun, M. D., “Enhancing the quality of aged latent fingerprints developed by superglue fuming: Loss and replenishment of initiator,” J Forensic Sci. 2008, 53(5),1138-1144.

Wargacki, S. P., Lewis, L. A., Dadmun, M. D., “Understanding the Chemistry of the Development of Latent Fingerprints by Superglue Fuming,” J. Forensic Sci. 2007, 52(5),1057-1062.

Tuinman, A., Lewis, L., Lewis, S., “Enhanced Trace-Fiber Color Discrimination by Electrospray Ionization Mass Spectrometry: A Tool for the Analysis of Dyes Extracted from Sub-millimeter Nylon Fibers,” Anal. Chem. 2003, 75(11), 2753 - 2760.

Lewis, L. A., Smithwick, R. W., DeVault, G. L., Bolinger, B., Lewis, S. A., “Processes Involved in the Development of Latent Fingerprints using the Cyanoacrylate Fuming Method,” J. Forensic Sci. 2001, 46(2), 241-246.

Lewis, L. A., Devault, G. L., Smithwick, III, R. W., Lewis, S. A., "Analysis of Anionic Dyes By MEKC Using Large-Volume Stacking and Polarity Switching," Pittcon 2001 Abstracts, March 1-5; New Orleans, LA, Abstract 1070, 2001.

Lewis, L. A., DeVault, G. L., Tuinman, A., Lewis, S. A., Smithwick, R. W., “Enhanced Trace-Evidence Discrimination,” Report No. Y/DK-1159, Lockheed Martin Energy Systems, Inc., Oak Ridge, TN, 2000.

Lewis, S. A., Lewis, L. A., Tuinman, A., “Potassium nitrite reaction with 11-nor-delta9-tetrahydrocannabinol-9-carboxylic acid in urine in relation to the drug screening analysis,” J. Forensic Sci. 1999, 44(5), 951-955.

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Provided by Oak Ridge National Laboratory's Chemical Sciences Division
Rev:  October 2011