Refereed Publications of M. J. Wornat

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1 Refereed Publications of M. J. Wornat Kalpathy, S. V., Bagley, S. P., and Wornat, M. J., The Effects of Temperature on the Yields of the Major Aliphatic and Aromatic Products of Supercritical n-decane Pyrolysis, Industrial and Engineering Chemistry Research 54: (2015). Kalpathy, S. V., Poddar, N. B., Bagley, S. P., and Wornat, M. J., Reaction Pathways for the Growth of Polycyclic Aromatic Hydrocarbons During the Supercritical Pyrolysis of n-decane, as Determined from Doping Experiments with 1- and 2-Methylnaphthalene, Proceedings of the Combustion Institute 35: (2015). Bagley, S. P., and Wornat, M. J., Identification of Six- to Nine-Ring Polycyclic Aromatic Hydrocarbons from the Supercritical Pyrolysis of n-decane, Energy & Fuels 27: (2013). Poddar, N. B., Thomas, S., and Wornat, M. J., Polycyclic Aromatic Hydrocarbons from the Co- Pyrolysis of 1,3-Butadiene and Propyne," Proceedings of the Combustion Institute 34: (2013). Ehrenhauser, F. S., Khadapkar, K., Wang, Y., Hutchings, J. F., Delhomme, O., Kommalapati, R. R., Herckes, P., Wornat, M. J., and Valsaraj, K. T., Processing of Atmospheric Polycyclic Aromatic Hydrocarbons by Fog in an Urban Environment, Journal of Environmental Monitoring 14: (2012). Thomas, S., Poddar, N. B., and Wornat, M. J., Identification of Methylene-Bridged Polycyclic Aromatic Hydrocarbon Products of Catechol Pyrolysis," Polycyclic Aromatic Compounds 32: (2012). Bagley, S. P., and Wornat, M. J., Identification of Five- to Seven-Ring Polycyclic Aromatic Hydrocarbons from the Supercritical Pyrolysis of n-decane, Energy & Fuels 25: (2011). DeWitt, M. J., Edwards, T., Shafer, L., Brooks, D., Striebich, R., Bagley, S. P., and Wornat, M. J., Effect of Aviation Fuel Type on Pyrolytic Reactivity and Deposition Propensity under Supercritical Conditions, Industrial and Engineering Chemistry Research 50: (2011). Chen, J., Ehrenhauser, F. S., Liyana-Arachchi, T. P., Hung, F. R., Wornat, M. J., and Valsaraj, K. T., Adsorption of Gas-Phase Phenanthrene on Atmospheric Water and Ice Films, Polycyclic Aromatic Compounds 31: (2011). Ehrenhauser, F. S., and Wornat, M. J., "Clar Reaction of 7H-Benz[de]anthracen-7-one: Isolation and Identification of Tetrabenzo[a,cd,lm,o]perylene, Polycyclic Aromatic Compounds 31: (2011). Poddar, N. B., Thomas, S., and Wornat, M. J., Polycyclic Aromatic Hydrocarbons from the Co- Pyrolysis of Catechol and Propyne," Proceedings of the Combustion Institute 33: (2011).

2 Ehrenhauser, F. S., Wornat, M. J., Valsaraj, K. T., and Rodriguez, P. "Design and Evaluation of Dopant Delivery System for an Orthogonal Atmospheric-Pressure Photoionization Source and its Performance in the Analysis of Polycyclic Aromatic Hydrocarbons," Rapid Communications in Mass Spectrometry 24: (2010). Walker, M. S., and Wornat, M. J., First Identification of Benzo[cd]phenanthro[1,2,3-lm]perylene by High-Pressure Liquid Chromatography with Ultraviolet-Visible Spectroscopy and Mass Spectrometry, Journal of Chromatography A 1217: (2010). Thomas, S., and Wornat, M. J., Polycyclic Aromatic Hydrocarbons from the Co-Pyrolysis of Catechol and 1,3-Butadiene," Proceedings of the Combustion Institute 32: (2009). Chen, J., Ehrenhauser, F. S., Valsaraj, K. T., and Wornat, M. J., Adsorption and UV Photo- Oxidation of Gas-Phase Phenanthrene on Atmospheric Water Films, Chapter 9 in Atmospheric Aerosols: Characterization, Chemistry, Modeling, and Climate, edited by K. T. Valsaraj and R. R. Kommalapati. ACS Symposium Series, Vol Oxford University Press: New York (2009), pp Poddar, N. B., Thomas, S., Ehrenhauser, F. S., and Wornat, M. J., Interactions of NiO Particles with Polycyclic Aromatic Hydrocarbons and Acetylene Generated from the Pyrolysis of a Model Fuel," Proceedings of the Combustion Institute 32: (2009). Thomas, S., and Wornat, M. J., C24H14 Polycyclic Aromatic Hydrocarbons from the Pyrolysis of Catechol," International Journal of Environmental Analytical Chemistry 88: (2008). Thomas, S., and Wornat, M. J., Effects of Acetylene Addition on Yields of the C1-C10 Hydrocarbon Products of Catechol Pyrolysis, Energy & Fuels 22: (2008). Thomas, S., and Wornat, M. J., The Effects of Oxygen on the Yields of Polycyclic Aromatic Hydrocarbons Formed During the Pyrolysis and Fuel-Rich Oxidation of Catechol, Fuel 87: (2008). Oña, J. O., and Wornat, M. J., The Influence of Solvents on the Ultraviolet-Visible Absorption Spectra of Polycyclic Hydrocarbons: Applications in the Identification of Fuel Products by HPLC/UV/MS, Polycyclic Aromatic Compounds 28: (2008). Thomas, S., Ledesma, E. B., and Wornat, M. J., The Effects of Oxygen on the Yields of the Thermal Decomposition Products of Catechol Under Pyrolysis and Fuel-Rich Oxidation Conditions, Fuel 86: (2007). Somers, M. L., and Wornat, M. J., "UV Spectral Identification of Polycyclic Aromatic Hydrocarbon Products of Supercritical 1-Methylnaphthalene Pyrolysis, Polycyclic Aromatic Compounds 27: (2007). Oña, J. O., and Wornat, M. J., Identification of the C30H16 Polycyclic Aromatic Hydrocarbon Benzo[cd]naphtho[1,2,3-lm]perylene as a Product of Supercritical Pyrolysis of a Synthetic Jet Fuel, Polycyclic Aromatic Compounds 27: (2007). 2

3 McClaine, J. W., and Wornat, M. J., "Reaction Mechanisms Governing the Formation of Polycyclic Aromatic Hydrocarbons in the Supercritical Pyrolysis of Toluene: C28H14 Isomers," Journal of Physical Chemistry C 111: (2007). McClaine, J. W., Oña, J. O., and Wornat, M. J., Identification of a New C28H14 Polycyclic Aromatic Hydrocarbon as a Product of Supercritical Fuel Pyrolysis: Tribenzo[cd,ghi,lm]perylene, Journal of Chromatography A 1138: (2007). Somers, M. L., McClaine, J. W., and Wornat, M. J., "The Formation of Polycyclic Aromatic Hydrocarbons from the Supercritical Pyrolysis of 1-Methylnaphthalene," Proceedings of the Combustion Institute 31: (2007). McClaine, J. W., Zhang, X., and Wornat, M. J., "First Identification of Benzo[ghi]naphtho[8,1,2- bcd]perylene as a Product of Fuel Pyrolysis Using High-Performance Liquid Chromatography with Diode-Array Ultraviolet-Visible Absorbance Detection and Mass Spectrometry," Journal of Chromatography A 1127: (2006). Chen, J., Valsaraj, K. T., Ehrenhauser, F. S., Wornat, M. J., "Uptake and UV-Photooxidation of Gas-Phase PAHs on the Surface of Atmospheric Water Films. 1. Naphthalene," Journal of Physical Chemistry A 110: (2006). Ledesma, E. B., Wornat, M. J., Felton, P. G., and Sivo, J. A., "The Effects of Pressure on the Yields of Polycyclic Aromatic Hydrocarbons Produced During the Supercritical Pyrolysis of Toluene," Proceedings of the Combustion Institute 30: (2005). Marsh, N. D., Ledesma, E. B., Wornat, M. J., Tan, M. P., Zhu, D., and Law, C. K. "Newly Identified Products of Benzene Droplet Combustion: Polycyclic Aromatic Hydrocarbons of Three to Ten Rings," Polycyclic Aromatic Compounds 25: (2005). Marsh, N. D., and Wornat, M. J., "Polycyclic Aromatic Hydrocarbons with Five-Membered Rings: Distributions within Isomer Families in Experiments and Computed Equilibria," Journal of Physical Chemistry A 108: (2004). Marsh, N. D., Ledesma, E. B., Sandrowitz, A. K., and Wornat, M. J., "Yields of Polycyclic Aromatic Hydrocarbons from the Pyrolysis of Catechol [ortho-dihydroxybenzene]: Temperature and Residence Time Effects," Energy & Fuels 18: (2004). Ledesma, E. B., Marsh, N. D., Sandrowitz, A. K., and Wornat, M. J., "An Experimental Study on the Thermal Decomposition of Catechol," Proceedings of the Combustion Institute 29: (2002). Ledesma, E. B., Marsh, N. D., Sandrowitz, A. K., and Wornat, M. J., "Global Kinetic Rate Parameters for the Formation of Polycyclic Aromatic Hydrocarbons from the Pyrolysis of Catechol, a Model Compound Representative of Solid Fuel Moieties," Energy & Fuels 16: (2002). Wornat, M. J., Ledesma, E. B., and Marsh, N. D., "Polycyclic Aromatic Hydrocarbons from the Pyrolysis of Catechol (ortho-dihydroxybenzene), a Model Fuel Representative of Entities in Tobacco, Coal, and Lignin," Fuel 80: (2001). 3

4 Wornat, M. J., Ledesma, E. B., Sandrowitz, A. K., Roth, M. J., Dawsey, S. M., Qiao, Y.-L. and Chen, W., "Polycyclic Aromatic Hydrocarbons Identified in Soot Extracts from Domestic Coal- Burning Stoves of Henan Province, China," Environmental Science and Technology 35: (2001). Marsh, N. D., and Wornat, M. J., "The Effect of Substituent Location on the Ultraviolet Absorption Spectra of Ethynyl-Substituted Polycyclic Aromatic Hydrocarbons," Polycyclic Aromatic Compounds 19: (2000). Marsh, N. D., and Wornat, M. J., "Formation Pathways of Ethynyl-Substituted and Cyclopenta- Fused Polycyclic Aromatic Hydrocarbons," Proceedings of the Combustion Institute 28: (2000). Ledesma, E. B., and Wornat, M. J., "QSRR Prediction of Chromatographic Retention of Ethynyl-Substituted PAH from Semi-Empirical Computed Solute Descriptors," Analytical Chemistry 72: (2000). Wornat, M. J., and Ledesma, E. B., "C16H10 Ethynyl-Substituted Polycyclic Aromatic Hydrocarbons from the Pyrolysis of Coal, Coal Volatiles, and Anthracene," Polycyclic Aromatic Compounds 18: (2000). Ledesma, E. B., Kalish, M. A., Nelson, P. F., Wornat, M. J., and Mackie, J. C., "Formation and Fate of PAH During the Pyrolysis and Fuel-Rich Combustion of Coal Primary Tar," Fuel 79: (2000). Marsh, N. D., Mikolajczak, C. J., and Wornat, M. J., "The Effect of Ethynyl Substitution and Cyclopentafusion on the Ultraviolet Absorption Spectra of Polycyclic Aromatic Hydrocarbons," Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 56: (2000). Marsh, N. D., Wornat, M. J., Scott, L. T., Necula, A., Lafleur, A. L., and Plummer, E. F., "The Identification of Cyclopenta-Fused and Ethynyl-Substituted Polycyclic Aromatic Hydrocarbons in Benzene Droplet Combustion Products," Polycyclic Aromatic Compounds 13: (2000). Ledesma, E. B., Kalish, M. A., Wornat, M. J., Nelson, P. F., and Mackie, J. C., "Observation of Cyclopenta-Fused and Ethynyl-Substituted PAH During the Fuel-Rich Combustion of Primary Tar from a Bituminous Coal," Energy & Fuels 13: (1999). Wornat, M. J., Vriesendorp, F. J. J., Lafleur, A. L., Plummer, E. F., Necula, A., and Scott, L. T., "The Identification of New Ethynyl-Substituted and Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons in the Products of Anthracene Pyrolysis," Polycyclic Aromatic Compounds 13: (1999). Wornat, M. J., Mikolajczak, C. J., Vernaglia, B. A., and Kalish, M. A., "The Detection of Benz[f]indene Among the Pyrolysis Products of Coal and Anthracene," Energy & Fuels 13: (1999). 4

5 Wornat, M. J., Vernaglia, B. A., Lafleur, A. L., Plummer, E. F., Taghizadeh, K., Nelson, P. F., Li, C.-Z., Necula, A., and Scott, L. T., "Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons from Brown Coal Pyrolysis," Proceedings of the Combustion Institute 27: (1998). Marsh, N. D., Zhu, D., and Wornat, M. J., "Pyrolysis Product Absorption by Burning Benzene Droplets," Proceedings of the Combustion Institute 27: (1998). Vernaglia, B. A., Wornat, M. J., Li, C. -Z., and Nelson, P. F., "The Effects of Pyrolysis Temperature and Ion-Exchanged Metals on the Composition of Brown Coal Tars Produced in a Fluidized Bed Reactor," Proceedings of the Combustion Institute 26: (1996). Wornat, M. J., and Sakurovs, R., "Proton Magnetic Resonance Thermal Analysis of a Brown Coal: Effects of Ion-Exchanged Metals," Fuel 75: (1996). Wornat, M. J., Hurt, R. H., Davis, K. A., and Yang, N. Y. C., "Single Particle Combustion of Two Biomass Chars," Proceedings of the Combustion Institute 26: (1996). Shibaoka, M., Taylor, G. H., Ohtsuka, Y., Wornat, M. J., and Thomas, C. G., "Investigation of Brown Coal Gasification Residues Using Light Microscopy," Fuel 75: (1996). Shibaoka, M., Ohtsuka, Y., Wornat, M. J., Thomas, C. G., and Bennett, A. J. R., "The Application of Microscopy to the Investigation of Brown Coal Pyrolysis," Fuel 74: (1995). Wornat, M. J., Hurt, R. H., Yang, N. Y. C., and Headley, T. J., "Structural and Compositional Transformations of Biomass Chars During Combustion," Combustion and Flame 100: (1995). Wornat, M. J., Porter, B. G., and Yang, N. Y. C., "Single Droplet Combustion of Biomass Pyrolysis Oils," Energy & Fuels 8: (1994). Mulholland, J. A., Mukherjee, J., Wornat, M. J., Sarofim, A. F., and Rutledge, G. C., "Semiempirical Molecular Orbital Estimation of the Relative Stability of Bianthryls Produced by Anthracene Pyrolysis," Combustion and Flame 94: (1993). Wornat, M. J., Lafleur, A. L., and Sarofim, A. F., "Structural Elucidation of Isomeric Bianthryls Generated from Anthracene Pyrolysis," Polycyclic Aromatic Compounds 3: (1993). Lafleur, A. L., Sarofim, A. F., and Wornat, M. J., "A Simple Multimode Size Exclusion Chromatographic Method for the Determination of the Degree of Thermal Treatment of Fossil Fuel Pyrolysis Products," Energy & Fuels 7: (1993). Wornat, M. J., Sarofim, A. F., and Lafleur, A. L., "The Pyrolysis of Anthracene as a Model Coal- Derived Aromatic Compound," Proceedings of the Combustion Institute 24: (1992). Wornat, M. J., and Nelson, P. F., "The Effects of Ion-Exchanged Calcium on Brown Coal Tar Composition as Determined by Fourier Transform Infrared Spectroscopy," Energy & Fuels 6: (1992). 5

6 Nelson, P. F., Kelly, M. D., and Wornat, M. J., "Conversion of Fuel Nitrogen in Coal Volatiles to NOx Precursors Under Rapid Heating Conditions," Fuel 70: (1991). Wornat, M. J., and Nelson, P. F., "Oxygen-Containing Gases from the Rapid Pyrolysis of a Brown Coal: the Effects of Ion-Exchanged Calcium," Proceedings of the Combustion Institute 23: (1990). Schafer, H. N. S., and Wornat, M. J., "Determination of Carboxyl Groups in Yallourn Brown Coal," Fuel 69: (1990). Nelson, P. F., and Wornat, M. J., "Detection of Oxygenated Organic Species from the Rapid Pyrolysis of a Brown Coal by Fourier Transform Infrared Difference Spectroscopy," Energy & Fuels 4: (1990). Wornat, M. J., and Sarofim, A. F., "Char- and Aerosol-Associated Polycyclic Aromatic Compounds from Coal Pyrolysis: Relationship Between Particle Size and Surface Composition," Aerosol Science and Technology 12: (1990). Wornat, M. J., Braun, A. G., Hawiger, A., Longwell, J. P., and Sarofim, A. F., "The Relationship Between Mutagenicity and Chemical Composition of Polycyclic Aromatic Compounds from Coal Pyrolysis," Environmental Health Perspectives 84: (1990). Lafleur, A. L., and Wornat, M. J., "Multimode Retention Behavior of Azarenes in Size Exclusion Chromatography with Poly(divinylbenzene)," Analytical Letters 22: (1989). Wornat, M. J., Sarofim, A. F., Longwell, J. P., and Lafleur, A. L., "Effect of Pyrolysis Conditions on the Composition of Nitrogen-Containing Polycyclic Aromatic Compounds from a Bituminous Coal," Energy & Fuels 2: (1988). Wornat, M. J., Sarofim, A. F., and Longwell, J. P., "Pyrolysis-Induced Changes in the Ring Number Composition of Polycyclic Aromatic Compounds from a High Volatile Bituminous Coal," Proceedings of the Combustion Institute 22: (1988). Lafleur, A. L., and Wornat, M. J., "Multimode Separation of Polycyclic Aromatic Compounds by Size Exclusion Chromatography with Poly(divinylbenzene)," Analytical Chemistry 60: (1988). Lafleur, A. L., Monchamp, P. A., Chang, N. T., Plummer, E. F., and Wornat, M. J., "Evaluation of Cyano Bonded Phases for the Fractionation of Bioactive Complex Mixtures," Journal of Chromatographic Science 26: (1988). Braun, A. G., Wornat, M. J., Mitra, A., and Sarofim, A. F., "Organic Emissions from Coal Pyrolysis: Mutagenic Effects," Environmental Health Perspectives 73: (1987). Wornat, M. J., Sarofim, A. F., and Longwell, J. P., "Changes in the Degree of Substitution of Polycyclic Aromatic Compounds from Pyrolysis of a High-Volatile Bituminous Coal," Energy & Fuels 1: (1987). 6

7 Lafleur, A. L., Monchamp, P. A., Plummer, E. F., and Wornat, M. J., "Universal Calibration Method for the Determination of Polycyclic Aromatic Hydrocarbons by High Performance Liquid Chromatography with Broadband Diode-Array Detection," Analytical Letters 20: (1987). Notes on Co-Authors of Refereed Publications of M. J. Wornat The following co-authors are or were post-docs or research staff working under M. J. Wornat s supervision: N. B. Poddar, S. P. Bagley, J. W. McClaine, E. B. Ledesma, X. Zhang, P. G. Felton, J. A. Sivo. The following co-authors are or were students working under M. J. Wornat s supervision: S. V. Kalpathy, N. B. Poddar, J. O. Oña, S. Thomas, M. L. Somers Walker, F. S. Ehrenhauser, N. D. Marsh, A. K. Sandrowitz, B. A. Vernaglia, C. J. Mikolajczak, M. A. Kalish, F. J. J. Vriesendorp. The following co-authors are professors within her Department with whom M. J. Wornat collaborated, or members of their research groups: LSU Professor K. T. Valsaraj and students J. Chen and K. Khadapkar; LSU Professor F. R. Hung and student T. P. Liyana- Arachchi; Princeton Professor C. K. Law, student M. P. Tan, and research staff D. Zhu. The following co-authors are research colleagues with whom M. J. Wornat worked while at Sandia: R. H. Hurt, N. Y. C. Yang, B. G. Porter, K. A. Davis, T. J. Headley. The following co-authors are research colleagues with whom M. J. Wornat worked while at the CSIRO: R. Sakurovs, P. F. Nelson, H. N. S. Schafer, M. D. Kelley, M. Shibaoka, Y. Ohtsuka, C. G. Thomas, and A. J. R. Bennett. The following co-authors are the advisors under whom M. J. Wornat did her doctoral thesis research, and then research scientists or students with whom she worked while at MIT: Professor A. F. Sarofim and Professor J. P. Longwell; A. L. Lafleur, E. F. Plummer, K. Taghizadeh, P. A. Monchamp, A. G. Braun, A. Mitra, N. T. Chang, J. A. Mulholland, G. C. Rutledge, and J. Mukherjee. The following co-authors are research colleagues at other institutions: M. J. DeWitt, T. Edwards, L. Shafer, D. Brooks, R. Striebich, M. J. Roth, S. M. Dawsey, Y.-L. Qiao, W. Chen, J. C. Mackie, L. T. Scott, A. Necula, C.-Z. Li. 7

Defense Technical Information Center Compilation Part Notice

UNCLASSIFIED Defense Technical Information Center Compilation Part Notice ADP012132 TITLE: Fuels Combustion Research: Supercritical Fuel Pyrolysis DISTRIBUTION: Approved for public release, distribution