LINDA J. BROADBELT CURRICULUM VITAE - … J. BROADBELT CURRICULUM VITAE EDUCATION Business for...

Linda J. Broadbelt November 2017

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LINDA J. BROADBELT CURRICULUM VITAE

EDUCATION Business for Scientists and Engineers, Kellogg Graduate School of Management, Northwestern

University, 2008. Ph.D. in Chemical Engineering, University of Delaware, 1994. Advisor: Dr. Michael T. Klein, Minor: Mathematics B.S. in Chemical Engineering, summa cum laude, The Ohio State University, 1989.

TEACHING AND RESEARCH POSITIONS Associate Dean for Research, McCormick School of Engineering and Applied Science, 2017-

present. Sarah Rebecca Roland Professor, Department of Chemical and Biological Engineering,

Northwestern University, 2009-present. Department Chair, Department of Chemical and Biological Engineering, Northwestern

University, 2009-2017. Fulbright Distinguished Scholar and Visiting Researcher, Department of Chemical Engineering

and Chemical Technology, Imperial College London, 2006-2007. Professor, Department of Chemical and Biological Engineering, Northwestern University,

2004-present. Associate Professor, Department of Chemical Engineering, Northwestern University, 2000-

2004. Assistant Professor, Department of Chemical Engineering, Northwestern University, 1994-

2000. June and Donald Brewer Junior Professor, Department of Chemical Engineering, Northwestern

University, 1994 to 1996. Teaching Fellow, Department of Chemical Engineering, University of Delaware, 1992. Du Pont Teaching Fellow in Engineering, Department of Chemical Engineering, University of

Delaware, 1991.

HONORS AND AWARDS 2018 E. V. Murphree Award in Industrial and Engineering Chemistry, ACS 2017 Dorothy Ann and Clarence L. Ver Steeg Distinguished Research Fellow 2017 Su Distinguished Lecturer, University of Rochester 2011 Gaden Award, Biotechnology and Bioengineering 2011 Clarence Ver Steeg Graduate Faculty Award 2008 AIChE Women’s Initiative Committee Mentorship Excellence Award 2007 Fellow, American Association for the Advancement of Science 2006 Fulbright Distinguished Scholar Award 2006 McCormick Excellence Award 2004 ACS Progress Award Lecturer, University of Illinois 2003 Ernest W. Thiele Lecturer, University of Notre Dame 2001 Defense Science Study Group, Institute for Defense Analysis 2000 Allan P. Colburn Memorial Lecturer


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1996 National Science Foundation CAREER Award 1994 June and Donald Brewer Junior Professorship, Northwestern University 1994 Association for Women in Science Education Foundation Award 1991 DuPont Teaching Fellowship in Engineering 1989 National Science Foundation Graduate Fellowship 1989 DuPont Ph.D. in Engineering Fellowship

PATENTS

Youn-Sang Bae; Omar K. Farha; Patrick J Ryan; Randall Q. Snurr; Linda J. Broadbelt, Metal-Organic Frameworks for Xe/Kr Separation, U.S. patent, 8,784,536.

Ryan, P.J., Farha, O.K., Broadbelt, L.J., Snurr, R.Q. and Bae, Y., Metal-organic frameworks for

Xe/Kr separation, 2013, U.S. patent 8,518,153. Ryan, P.J., Farha, O.K., Broadbelt, L.J., Snurr, R.Q. and Bae, Y., Separation of noble gas such as

xenon used in fluorescent light bulbs and at least one other noble gases in gas mixture, involves contacting gas mixture with an adsorbent material comprising porous metal-organic framework material, 2012, WO2012023976-A2 ; US2012073438-A1 ; WO2012023976-A3

Mozeleski, E.J., Schlosberg, R.H., Davoren, D.J., Beck, C.R., Broadbelt, L.J., and Haubein, N.C., U.S. patent 6,677,481, 1/12/04, Cracking of neo-C9 and neo-C13 carboxylic acids to either pivalic acid or methyl pivalate.

Mozeleski, E.J., Schlosberg, R.H., Davoren, D.J., Beck, C.R., Broadbelt, L.J., and Haubein,

N.C., U.S. patent 6,717,010, 4/6/04, Cracking of neo-C9 and neo-C13 carboxylic acids to either pivalic acid or methyl pivalate.

Mozeleski, E.J., Schlosberg, R.H., Davoren, D.J., Beck, C.R., Broadbelt, L.J., and Haubein,

N.C., U.S. patent 6,919,474, 7/19/05, Cracking of neo-C9 and neo-C13 carboxylic acids to either pivalic acid or methyl pivalate.

PUBLICATIONS Book Michael T. Klein, Ralph J. Bertolacini, Linda J. Broadbelt, Gang Hou, Ankush Kumar,

Molecular Modeling in Heavy Hydrocarbon Conversions, Taylor & Francis, 2005. Publications Edited 1. Broadbelt, L.J. (Editor), Waste Reduction and Recycling, Catalysis Today, 1998, 40(4),

118 pp. (collection of 11 articles). Publications in Refereed Journals and Books


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2. Libanati, C., Broadbelt, L., LaMarca, C., Klein, M.T., Andrews, S.M. and Cotter, R.J., “Mechanistic Modelling of Polymer Pyrolysis Using Monte Carlo Methods”, Molecular Simulation, 1993, 11(2-4), 187-204.

3. Broadbelt, L.J., Stark, S.M. and Klein, M.T., “Computer Generated Reaction Modelling:

On-the-Fly Calculation of Species’ Properties Using Computational Quantum Chemistry”, Chem. Eng. Sci., 1994, 49(28), 4991-5010.

4. Broadbelt, L.J., Klein, M.T., Dean, B.D. and Andrews, S.M., “Thermal Stability of High

Performance Poly(arylether sulfones): Structure/Reactivity Relationships in the Pyrolysis of Oligomeric Model Compounds”, Ind. Eng. Chem. Res., 1994, 33(10), 2265-2271.

5. Broadbelt, L.J., Stark, S.M. and Klein, M.T., “Computer Generated Pyrolysis Modelling:

On-the-Fly Generation of Reactions, Rates and Predictions”, Ind. Eng. Chem. Res., 1994, 33(4), 790-799.

6. Broadbelt, L.J., Dziennik, S., Klein, M.T., Dean, B. and Andrews, S., “Thermal Stability

and Degradation of Aromatic Polyamides. 1. Pyrolysis and Hydrolysis Pathways, Kinetics and Mechanisms of N-phenylbenzamide”, Poly. Deg. Stab., 1994, 44(2), 137-146.

7. Broadbelt, L.J., Chu, A. and Klein, M.T., “Thermal Stability and Degradation of

Aromatic Polyamides. 2. Structure-Reactivity Relationships in the Pyrolysis and Hydrolysis of Benzamides”, Poly. Deg. Stab., 1994, 45(1), 57-70.

8. Broadbelt, L.J., LaMarca, C., Dean, B.D., Andrews, S.M. and Klein, M.T., “Chemical

Modeling Analysis of Poly(arylether sulfone) Thermal Stability Through Computer Generated Reaction Mechanisms”, Ind. Eng. Chem. Res., 1995, 34, 4212-4221.

9. Broadbelt, L.J., Klein, M.T., Dean, B.D. and Andrews, S.M., “The Influence of

Poly(arylether sulfone) Molecular Weight Distribution on Measures of Global Thermal Stability”, J. Appl. Poly. Sci., 1995, 58, 1325-1334.

10. Broadbelt, L.J., Stark, S.M. and Klein, M.T., “Termination of Computer Generated

Reaction Mechanisms: Species Rank-Based Convergence Criterion”, Ind. Eng. Chem. Res., 1995, 34(8), 2566-2573.

11. Broadbelt, L.J., Klein, M.T., Dean, B.D. and Andrews, S.M., “Thermal Degradation of

Aliphatic-Aromatic Polyamides: Kinetics of N,N'-dihexylisophthalamide Neat and in the Presence of Copper Iodide”, J. Appl. Poly. Sci., 1995, 56, 803-815.

12. Broadbelt, L.J., Klein, M.T., Dean, B.D. and Andrews, S.M., “Structure/Reactivity

Relationships of High Performance Polyamides: Kinetics of N,N’-dihexylphthalamides in the Presence of Added Copper Halides and Water”, J. Polym. Sci: Poly. Chem., 1995, 33, 533-545.


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13. Broadbelt, L.J., Stark, S.M. and Klein, M.T., “Computer Generated Reaction Modelling: Decomposition and Encoding Algorithms for Determining Species Uniqueness”, Computers & Chemical Engineering, 1996, 20(2), 113-129.

14. Broadbelt, L.J. and Rekoske, J.E., “Necessary Levels of Detail in Microkinetic Models of

Catalytic Reactions on Nonuniform Surfaces”, Chem. Eng. Sci., 1996, 51(12), 3337-3347.

15. Klinke, D.J., II and Broadbelt, L.J. “Mechanism Reduction during Computer Generation

of Compact Reaction Models”, AIChE J., 1997, 43(7), 1828-1837. 16. Susnow, R.G., Green, W.H., Dean, A., Peczak, P.K. and Broadbelt, L.J. “Rate-Based

Construction of Kinetic Models for Complex Systems”, J. Phys. Chem. A, 1997, 101, 3731-3740.

17. Broadbelt, L.J., Klein, M.T., Dean, B.D. and Andrews, S.M., “Thermal Stability of

Aliphatic-Aromatic Polyamide Model Compounds: Structure-Reactivity Relationships in the Catalyzed Thermal Reaction of Benzamides in the Presence of Copper Halides”, J. Polym. Sci., Polym. Chem., 1997, 35, 3305-3322.

18. Klinke, II, D.J., Wilke, S. and Broadbelt, L.J., “A Theoretical Study of Carbon

Chemisorption on Ni(111) and Co(0001) Surfaces”, J. Catal., 1998, 178, 540-554. 19. Woo, O.S. and Broadbelt, L.J., “Recovery of High-Valued Products from Styrene-Based

Polymers Through Coprocessing: Experiments and Mechanistic Modeling”, Catalysis Today, 1998, 40, 121-140.

20. Klinke, II, D.J. and Broadbelt, L.J., “A Theoretical Study of Hydrogen Chemisorption on

Ni(111) and Co(0001) Surfaces”, Surface Science, 1999, 429, 169-177. 21. Broadbelt, L.J., “Catalytic Resource Recovery From Waste Polymers”, Invited review

article, Catalysis, Vol. 14, Royal Society of Chemistry, 1999, 110-147. 22. Klinke, II, D.J. and Broadbelt, L.J., “Construction of a Mechanistic Model of Fischer-

Tropsch Synthesis on Ni(111) and Co(0001) Surfaces”, Chem. Eng. Sci., 1999, 54(15-16), 3379-3389.

23. Dooling, D.J., Nielsen, R.J. and Broadbelt, L.J., “A Density-Functional Study of the

Interaction of Nitrogen with Ruthenium Clusters”, Chem. Eng. Sci., 1999, 54(15-16), 3399-3409.

24. Klinke, II, D.J., Dooling, D.J. and Broadbelt, L.J., “A Theoretical Study of Methylidyne

Chemisorption on Ni(111) and Co(0001) Surfaces”, Surface Science, 1999, 425, 334-342.


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25. Dooling, D.J., Rekoske, J.E. and Broadbelt, L.J., “Microkinetic Models of Catalytic Reactions on Nonuniform Surfaces: Application to Model and Real Systems”, Langmuir, 1999, 15(18), 5846-5856.

26. De Witt, M.J. and Broadbelt, L.J., “Binary Interactions Between Tetradecane and 4-(1-

Naphthylmethyl) Bibenzyl During Low and High Pressure Pyrolysis”, Energy & Fuels, 1999, 13(5), 969-983.

27. Woo, O. S., Ayala, N. and Broadbelt, L.J., “Mechanistic Interpretation of Base-Catalyzed

Degradation of Polystyrene”, Catalysis Today, 2000, 55, 161-171. 28. De Witt, M.J. and Broadbelt, L.J., “Binary Interactions Between High Density

Polyethylene and 4-(1-Naphthylmethyl) Bibenzyl During Low Pressure Pyrolysis”, Energy & Fuels, 1999, 14(2), 448-458.

29. De Witt, M.J., Dooling, D.J. and Broadbelt, L.J., “Computer Generation of Reaction

Mechanisms Using Quantitative Rate Information: Application to Long-Chain Hydrocarbon Pyrolysis”, Ind. Eng. Chem. Res., 2000, 39(7), 2228-2237.

30. Woo, O.S., Kruse, T.M. and Broadbelt, L.J., “Binary Mixture Pyrolysis of Polystyrene

and Poly(a-methylstyrene)”, Poly. Deg. Stab., 2000, 70, 155-160. 31. Kruse, T.M., Woo, O.S. and Broadbelt, L.J., “Detailed Mechanistic Modeling of Polymer

Degradation: Application to Polystyrene”, Chem. Eng. Sci., 2001, 56, 971-979. 32. Dooling, D.J. and Broadbelt, L.J., “Generic Monte Carlo Tool for Kinetic Modeling”,

Ind. Eng. Chem. Res., 2001, 40(2), 522-529. 33. Broadbelt, L.J. and Snurr, R.Q., “Applications of Molecular Modeling in Heterogeneous

Catalysis Research”, Appl. Catal. A, 2000, 200, 23-46. 34. Dooling, D.J. and Broadbelt, L.J., “Microkinetic Models and Dynamic Monte Carlo

Simulations of Nonuniform Catalytic Systems”, AIChE J., 2001, 47(5), 1193-1202. 35. Wong, H.-W. and Broadbelt, L.J., “Tertiary Resource Recovery from Waste Polymers via

Pyrolysis: Neat and Binary Mixture Reactions of Polypropylene and Polystyrene”, Ind. Eng. Chem. Res., 2001, 40(22), 4716-4723.

36. Haubein, N.C., Mozeleski, E.J., Schlosberg, R.H., Mehnert, C., Farcasiu, D. and

Broadbelt, L.J., “13C NMR Study of the Acid-Catalyzed Carbonylation of Methyl tert-Butyl Ether (MTBE)”, Catal. Lett., 2002, 80(3-4), 139-145.

37. Klein, M.T., Hou, G., Quann, R.J., Wei, W., Liao, K.H., Yang, R.S.H., Campain, J.A.,

Mazurek, M.A. and Broadbelt, L.J., “BioMol: Computer-Assisted Biological Modeling of Complex Chemical Mixtures and Biological Processes at the Molecular Level”, Environ. Health Persp. 2002, 110, 1025-1029.


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38. Broadbelt, L.J. and Klinke, D.J., “Kinetics of Catalyzed Reactions - D (Heterogeneous)”,

Encyclopedia of Catalysis, 2002, Wiley Interscience, New York. 39. McMillan, S.A., Broadbelt, L.J. and Snurr, R.Q., “Density Functional Theory

Investigation of Cobalt Siting in Ferrierite”, J. Phys. Chem. B, 2002, 106 (42), 10864-10872.

40. Kruse, T.M., Woo, O.S., Wong, H.-W., Khan, S.S., and Broadbelt, L.J., “Mechanistic

Modeling of Polymer Degradation: A Comprehensive Study of Polystyrene”, Macromolecules, 2002, 35(20), 7830-7844.

41. Haubein, N.C., McMillan, S.A., and Broadbelt, L.J., “Many-Body Optimization Using

Quantum Mechanical Monte Carlo”, Journal of Chemical Information and Computer Science, 2003, 43(1), 68-74.

42. Wong, H.-W., Li, X., Swihart, M.T., and Broadbelt, L.J., “Detailed Mechanistic

Modeling of Silicon Hydride Clustering Chemistry: Encoding of Complex Cyclic Molecules for Determining Species Uniqueness”, Journal of Chemical Information and Computer Science, 2003, 43(3), 735-742.

43. Kruse, T.M., Wong, H.-W., and Broadbelt, L.J., “Modeling the Evolution of the Full

Polystyrene Molecular Weight Distribution During Polystyrene Pyrolysis”, Ind. Eng. Chem. Res., 2003, 42(12), 2722-2735.

44. Haubein, N.C., Schlosberg, R.H., and Broadbelt, L.J., “Quantum Chemical Investigation

of the Koch Carbonylation of Methyl tert-Butyl Ether (MTBE) ”, Ind. Eng. Chem. Res., 2004, 43(1), 18-29.

45. Li, Q., Brown, S.E., Zheng, J.-G., Wu, N.Q., and Broadbelt, L.J., “Synthesis and

Characterization of MCM-41-Supported Ba2SiO4 Base Catalyst”, Microporous and Mesoporous Materials, 2003, 59(2-3), 105-111.

46. Kruse, T.M., Souleimanova, R., Cho, A., Gray, M., Torkelson, J.M., and Broadbelt, L.J.,

“Limitations in the Synthesis of High Molecular Weight Polymers via Nitroxide-Mediated Controlled Radical Polymerization: Modeling Studies”, Macromolecules, 2003, 36(20), 7812-7823.

47. McMillan, S.A., Snurr, R.Q., and Broadbelt, L.J., “Interaction of Divalent Metal Cations

with Ferrierite”, Microporous and Mesoporous Materials, 2004, 68(1-3), 45-53. 48. McMillan, S.A., Broadbelt, L.J. and Snurr, R.Q., “Effect of Local Framework

Heterogeneity on NO Adsorption in Cobalt-Ferrierite”, J. Catal., 2003, 219, 117-125.


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49. McMillan, S.A., Haubein, N.C., Snurr, R.Q., and Broadbelt, L.J., “Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom”, Journal of Chemical Information and Computer Science, 2003, 43(6), 1820-1828.

50. Khan, S.S. and Broadbelt, L.J., “A Group Additivity Approach for the Prediction of

Wavelength-Dependent Absorption Cross-Sections”, Atmospheric Environment, 2004, 38, 1015-1022.

51. Wong, H.W., Alva Nieto, J.C., Swihart, M.T., and Broadbelt, L.J., “Thermochemistry of

Silicon-Hydrogen Compounds Generalized from Quantum Chemical Calculations”, J. Phys. Chem. A., 2004, 108(5), 874-897.

52. Kruse, T.M., Wong, H.-W., and Broadbelt, L.J., “Mechanistic Modeling of Polymer

Degradation: Polypropylene”, Macromolecules, 2003, 36(25), 9594-9607. 53. McMillan, S.A., Snurr, R.Q., and Broadbelt, L.J., “Origin and Characteristics of

Preferential Adsorption on Different Sites in Cobalt-Exchanged Ferrierite”, J. Phys. Chem. B, 2003, 107(48), 13329-13335.

54. Hatzimanikatis, V., Li, C., Ionita, J.A. and Broadbelt, L.J., “Metabolic Networks:

Enzyme Function and Metabolite Structure”, Current Opinion in Structural Biology, 2004, 14, 300-306.

55. Li, C., Henry, C.S., Jankowski, M.D., Ionita, J.A., Hatzimanikatis, V. and Broadbelt, L.J.,

“Computational Discovery of Biochemical Routes to Specialty Chemicals”, Chem. Eng. Sci., 2004, 59(22-23), 5051-5060.

56. McMillan, S.A., Broadbelt, L.J., and Snurr, R.Q., “Theoretical Modeling of Zeolite

Catalysis: Nitrogen Oxide Catalysis over Metal-Exchanged Zeolites”, in Environmental Catalysis, Chapter 12, V.H. Grassian, ed., CRC Press, 2005, 287-306.

57. Majumder, D. and Broadbelt, L.J., “Development and Comparison of Solution Methods

for Modeling Reaction and Diffusion in “Molecular Square” Membranes”, Ind. Eng. Chem. Res., 2005, 44, 5977-5986.

58. Hatzimanikatis, V., Li, C., Ionita, J.A., Henry, C.S., Jankowski, M.D. and Broadbelt, L.J.,

“Exploring the Diversity of Complex Metabolic Networks”, Bioinformatics, 2005, 21(8), 1603-1609.

59. Wong, H.W., Li, X., Swihart, M.T., and Broadbelt, L.J., “Detailed Kinetic Modeling of

Silicon Nanoparticle Formation Chemistry via Automated Mechanism Generation”, J. Phys. Chem. A, 2004, 108(46), 10122-10132.

60. Kruse, T.M., Levine, S.E., Wong, H.-W., Duoss, E., Lebovitz, A.H., Torkelson, J.M., and

Broadbelt, L.J., “Binary Mixture Pyrolysis of Polypropylene and Polystyrene: A


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Modeling and Experimental Study”, Journal of Analytical and Applied Pyrolysis, 2005, 73, 342-354.

61. Priestley, R.D., Broadbelt, L.J. and Torkelson, J.M., “Physical Aging of Ultrathin

Polymer Films Above and Below the Bulk Glass Transition Temperature: Effects of Polymer-Substrate Interactions Measured by Fluorescence”, Macromolecules, 2005, 38(3), 654-657.

62. Priestley, R.D., Ellison, C.J., Broadbelt, L.J. and Torkelson, J.M., “Structural Relaxation

of Polymer Glasses at Surfaces, Interfaces and in Between”, Science, 2005, 309(5733), 456-459.

63. González-Lergier, J., Broadbelt, L.J. and Hatzimanikatis, V., “Theoretical Considerations

and Computational Analysis of the Complexity in Polyketide Synthesis Pathways”, J. Am. Chem. Soc., 2005, 127(27), 9930-9938.

64. Broadbelt, L.J. and Pfaendtner, J., “Lexicography of Kinetic Modeling of Complex

Systems”, AIChE J., 2005, 51(8), 2112-2121. 65. Henry, C.S., Jankowski, M.D., Broadbelt, L.J. and Hatzimanikatis, V., “Genome-Scale

Thermodynamic Analysis of Escherichia coli Metabolism”, Biophysical J., 2006, 90(4), 1453-1461.

66. Ramachandran, C.E., Chempath, S., Broadbelt, L.J. and Snurr, R.Q., “Water Adsorption

in Hydrophobic Nanopores: Monte Carlo Simulations of Water in Silicalite”, Microporous and Mesoporous Materials, 2006, 90, 293-298.

67. Li, N., Cho, A.S., Broadbelt, L.J. and Hutchinson, R.A., “Low Conversion 4-

Acetoxystyrene Free-Radical Polymerization Kinetics Determined by Pulsed-Laser and Thermal Polymerization”, Macromol. Chem. Phys., 2006, 207(16), 1429-1438.

68. González-Lergier, J., Broadbelt, L.J. and Hatzimanikatis, V., “Analysis of the Maximum

Theoretical Yield for the Synthesis of Erythromycin Precursors in Escherichia Coli”, Biotechnology and Bioengineering, 2006, 95(4), 638-644.

69. Albo, S.E., Broadbelt, L.J. and Snurr, R.Q. “Multiscale Modeling of Transport and

Residence Times in Nanostructured Membranes” AIChE J., 2006, 52(11), 3679-3687. 70. Ramachandran, C.E., Zhao, Q., Zikanova, A., Kocirik, M., Broadbelt, L.J. and Snurr,

R.Q., “Is 1-Hexene Epoxidation in TS-1 Diffusion Limited in Different Solvents”, Catalysis Communications, 2006, 7(12), 936-940.

71. Pfaendtner, J., Yu, X. and Broadbelt, L.J., “Quantum Chemical Investigation of Low-

Temperature Intramolecular Hydrogen Transfer of Hydrocarbons”, J. Phys. Chem. A, 2006, 110(37), 10863-10871.


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72. Majumder, D. and Broadbelt, L.J., “A Multiscale Scheme for Modeling Catalytic Flow Reactors”, AIChE Journal, 2006, 52(12), 4214-4228.

73. Bebe, S., Yu, X., Hutchinson, R.A. and Broadbelt, L.J., “Estimation of Free Radical

Polymerization Rate Coefficients Using Computational Chemistry”, Macromolecular Symposia, 2006, 243, 179-189.

74. Henry, C.S., Broadbelt, L.J. and Hatzimanikatis, V., “Thermodynamics-based Metabolic

Flux Analysis”, Biophysical J., 2007, 92(5), 1792-1805. 75. Pfaendtner, J. and Broadbelt, L.J., “Elucidation of Structure-Reactivity Relationships in

Hindered Phenols Via Quantum Chemistry and Transition State Theory”, Chem. Eng. Sci., 2007, 62(18-20), 5232-5239.

76. Pfaendtner, J., Yu, X. and Broadbelt, L.J., “The 1D Hindered Rotor Approximation”,

Theoretical Chemistry Accounts, 2007, 118(5-6), 881-898. 77. Priestley, R.D., Rittigstein, P., Broadbelt, L.J., Fukao, K. and Torkelson, J.M., “Evidence

for the Molecular-Scale Origin of the Suppression of Physical Aging in Confined Polymer: Fluorescence and Dielectric Spectroscopy Studies of Polymer Silica Nanocomposites”, J. of Physics: Condensed Matter, 2007, 19, 205120.

78. Feist, A.M., Henry, C.S., Reed, J.L., Krummenacker, M., Joyce, A.R., Karp, P.D.,

Broadbelt, L.J., Hatzimanikatis, V. and Palsson, B.O, “A genome-scale metabolic reconstruction for Escherichia coli K-12 MG1655 that accounts for 1261 ORFs and thermodynamic information”, Nature Molecular Systems Biology, 2007, 3, Art. No. 121.

79. Rittigstein, P., Priestley, R.D., Broadbelt, L.J., and Torkelson, J.M., “Model Polymer

Nanocomposites with Known Interlayer Spacing Provide Understanding of Confinement Effects in Real Nanocomposites”, Nature Materials, 2007, 6(4), 278-282.

80. Priestley, R.D., Broadbelt, L.J., Torkelson, J.M., and Fukao, K., “Glass Transition and

Alpha-Relaxation Dynamics of Thin Films of Labeled Polystyrene”, Physical Review E, 2007, 75, 061806.

81. Albo, S.E., Broadbelt, L.J. and Snurr, R.Q., “Transmission Probabilities and Particle-wall

Contact for Knudsen Diffusion in Pores of Variable Diameter”, Chemical Engineering Science, 2007, 62, 6843-6850.

82. Pfaendtner, J. and Broadbelt, L.J., “Uncovering the Cause of Contrathermodynamic

Behavior in Intermolecular Hydrogen Transfer of Alkylperoxy Radicals, ROO• + R’H”, ChemPhysChem, 2007, 8(13), 1969-1978.

83. Priestley, R.D., Mundra, M.K., Barnett, N., Broadbelt, L.J. and Torkelson, J.M.,

“Confinement and Interfacial Effects on the Glass Transition of a Series of Poly(n-methacrylate) films”, Australian Journal of Chemistry, 2007, 60, 765-771.


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84. Curet-Arana, M.C., Snurr, R.Q. and Broadbelt, L.J., “Quantum Chemical Analysis of the

Reaction Pathway for Styrene Epoxidation Catalyzed by Mn-Porphyrins”, in Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis, Chapter 19, edited by S.T. Oyama, Elsevier, Amsterdam, 2008.

85. Sung, C.-Y., Broadbelt, L.J. and Snurr, R.Q., “A DFT Study of Adsorption of

Intermediates in the NOx Reduction Pathway over BaNaY Zeolites”, Catalysis Today, 2008, 136, 64-75.

86. Curet-Arana, M.C., Emberger, G.A., Broadbelt, L.J. and Snurr, R.Q., “Quantum

Chemical Determination of Stable Intermediates for Alkene Epoxidation with Mn-Porphyrin Catalysts”, J. Molecular Catalysis A, 2008, 285, 120-127.

87. Ramachandran, C.E., Du, H., Kim, Y.J., Kung, M.C., Snurr, R.Q. and Broadbelt, L.J.,

“Solvent Effects in the Epoxidation Reaction of 1-Hexene with Titanium Silicalite-1 Catalyst”, J. Catal., 2008, 253, 148-158.

88. Pfaendtner, J. and Broadbelt, L.J., “Mechanistic Modeling of Lubricant Degradation Part

2: The Autoxidation of Decane and Octane”, Ind. Eng. Chem. Res., 2008, 47(9), 2897-2904.

89. Pfaendtner, J. and Broadbelt, L.J., “Mechanistic Modeling of Lubricant Degradation Part

1: Structure-Reactivity Relationships for Free-Radical Oxidation”, Ind. Eng. Chem. Res., 2008, 47(9), 2886-2896.

90. Levine, S.E. and Broadbelt, L.J., “Reaction Pathways to Dimer in Polystyrene Pyrolysis:

A Mechanistic Modeling Study”, Polym. Deg. Stab., 2008, 93(5), 941-951. 91. Jankowski, M.D., Henry, C.S., Broadbelt, L.J. and Hatzimanikatis, V., “Group

Contribution Method for Thermodynamic Analysis of Complex Metabolic Networks”, Biophysical Journal, 2008, 95, 1487-1499.

92. Ryan, P., Broadbelt, L.J. and Snurr, R.Q., “Is Catenation Beneficial for Hydrogen Storage

in Metal-Organic Frameworks?”, Chem. Commun., 2008, 35, 4132-4134. 93. Bae, Y.-S., Mulfort, K.L., Frost, H., Ryan, P., Punnathanam, S., Broadbelt, L.J., Hupp,

J.T. and Snurr, R.Q., “Separation of CO2 from CH4 using Mixed-Ligand Metal-Organic Frameworks”, Langmuir, 2008, 24, 8592-8598.

94. Yu, X., Pfaendtner, J. and Broadbelt, L.J., “Ab Initio Study of Acrylate Polymerization

Reactions: Methyl Methacrylate and Methyl Acrylate Propagation”, J. Phys. Chem. A, 2008, 112(29), 6772-6782.


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95. Albo, S.E., Snurr, R.Q. and Broadbelt, L.J., “Designing Nanostructured Membranes for Oxidative Dehydrogenation of Alkanes using Kinetic Modeling”, Ind. Eng. Chem. Res., 2008, 47(15), 5395-5401.

96. Yu, X., Levine, S.E. and Broadbelt, L.J., “Kinetic Study of the Copolymerization of

Methyl Methacrylate and Methyl Acrylate using Quantum Chemistry”, Macromolecules, 2008, 41(21), 8242-8251.

97. Bao, X., Broadbelt, L.J. and Snurr, R.Q., “A Computational Study of Enantioselective

Adsorption in a Homochiral Metal-Organic Framework”, Molec. Simulation, 2009, 35(1-2), 50-59.

98. Oxford, G.A.E., Curet-Arana, M.C., Majumder, D., Gurney, R.W., Merlau, M.L.,

Nguyen, S.T., Snurr, R.Q. and Broadbelt, L.J., “Microkinetic Analysis of the Epoxidation of Styrene Catalyzed by (Porphyrin)Mn Encapsulated in Molecular Squares”, J. Catal., 2009, 266(1), 145-155.

99. Finley, S.D., Broadbelt, L.J. and Hatzimanikatis, V., “Thermodynamic Analysis of

Biodegradation Pathways”, Biotechnology and Bioengineering, 2009, 103(3), 532-541 [featured as a Spotlight article].

100. Khan, S.S., Yu, X., Wade, J.R., Malmgren, R.D. and Broadbelt, L.J., "Thermochemistry

of Radicals and Molecules Relevant to Atmospheric Chemistry: Determination of Group Additivity Values Using G3//B3LYP Theory", J. Phys. Chem. A., 2009, 113(17), 5176-5194.

101. Levine, S.E. and Broadbelt, L.J.; “Detailed Mechanistic Modeling of High-Density

Polyethylene Pyrolysis: Low Molecular Weight Product Evolution.” Polym. Deg. Stab., 2009, 94(5), 810-822.

102. Sung, C.Y., Snurr, R.Q. and Broadbelt, L.J., “DFT Study of deNOx Reactions in the Gas

Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites”, J. Phys. Chem. A, 2009, 113(24), 6730-6739.

103. Zotova, N., Broadbelt, L.J., Armstrong, A., and Blackmond, D.G., “Kinetic and

Mechanistic Studies of Proline-Mediated Direct Intermolecular Aldol Reactions”, Bioorganic & Medicinal Chemistry Letters, 2009, 19(14), 3934-3937.

104. Emberger, G.A., Bae, Y.-S., Nguyen, S.T., Hupp, J.T., Broadbelt, L.J. and Snurr, R.Q.,

“Post-synthesis Modification of a Metal-organic Framework with Silver Ions,” in Characterisation of Porous Solids VIII: Proceedings of the 8th International Conference on Characterisation of Porous Solids, edited by S. Kaskel, P. Llewellyn, F. Rodriquez-Reinoso, N.A. Seaton, Royal Society of Chemistry, Cambridge, 2009, 126-133.


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105. Sung, C.-Y., Broadbelt, L.J. and Snurr, R.Q., “A QM/MM Study of the Effect of Local Environment on Dissociative Adsorption in BaY Zeolites”, J. Phys. Chem. C, 2009, 113(35), 15643-15651.

106. Bao, X., Snurr, R.Q. and Broadbelt, L.J., “Collective Effects of Multiple Chiral Selectors

on Enantioselective Adsorption”, Langmuir, 2009, 25(18), 10730-10736. 107. Finley, S.D., Broadbelt, L.J. and Hatzimanikatis, V., “Computational Framework for

Predictive Biodegradation”, Biotechnology and Bioengineering, 2009, 104(6), 1086-1097 [featured as a Spotlight article].

108. Wang, L. and Broadbelt, L.J., “Explicit Sequence of Styrene/Methyl Methacrylate

Gradient Copolymers Synthesized by Forced Gradient Copolymerization with Nitroxide-mediated Controlled Radical Polymerization”, Macromolecules, 2009, 42(20), 7961-7968.

109. Adamczyk, A.J., Reyniers, M.-F., Marin, G.B. and Broadbelt, L.J., “Exploring 1,2-

Hydrogen Shift in Silicon Nanoparticles: Reaction Kinetics from Quantum Chemical Calculations and Derivation of Transition State Group Additivity (TGSA) Database”, J. Phys. Chem. A, 2009, 113(41), 10933-10946.

110. Henry, C.S., Broadbelt, L.J. and Hatzimanikatis, V., “Discovery and Analysis of Novel

Biosynthesis Pathways”, Biotechnology and Bioengineering, 2010, 106(3), 462-473. 111. Finley, S.D., Broadbelt, L.J. and Hatzimanikatis, V., “In Silico Feasibility Study of Novel

Biodegradation Pathways for 1,2,4-Trichlorobenzene”, BMC Systems Biology, 2010, 7, Article 4.

112. Wang, L. and Broadbelt, L.J. “Factors Affecting the Formation of the Monomer

Sequence along Styrene/Methyl Methacrylate Gradient Copolymer Chains”, Macromolecules, 2009, 42(21), 8118-8128.

113. Wang, L. and Broadbelt, L.J. “Kinetics of Segment Formation in Nitroxide-mediated

Controlled Radical Polymerization: Comparison with Classic Theory”, Macromolecules, 2010, 43(5), 2228-2235.

114. Bao, X., Broadbelt, L.J. and Snurr, R.Q., “Elucidation of Consistent Enantioselectivity

for a Homologous Series of Chiral Compounds in Homochiral Metal-Organic Frameworks”, Phys. Chem. Chem. Phys., 2010, 12(24), 6466-6473.

115. Cho, A.S., Wang, L., Dowuona, E., Zhou, H., Nguyen, S.T. and Broadbelt, L.J., “4-

Acetoxystyrene Nitroxide-Mediated Controlled Radical Polymerization: Comparison with Styrene”, J. Appl. Polym. Sci., 2010, 118, 740-750.


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116. Dubbeldam, D., Oxford, G.A.E., Krishna, R., Broadbelt, L.J. and Snurr, R.Q., “Distance and Angular Holonomic Constraints in Molecular Simulations”, J. Chem. Phys., 2010, 133, 034114.

117. Konstantinov, I. and Broadbelt, L.J., “The Role of Oxazolidinones in L-Proline-Assisted

Aldol-Type Reactions”, Topics in Catalysis, 2010, 53, 1031-1038. 118. Adamczyk, A.J., Reyniers, M.-F., Marin, G.B. and Broadbelt, L.J., “Kinetics of

Substituted Silylene Addition and Elimination in Silicon Nanocluster Growth Captured by Group Additivity”, ChemPhysChem, 2010, 11(9), 1978-1994.

119. Khan, S.S. and Broadbelt, L.J., “Automated Mechanism Generation. Part 2: Application

to Atmospheric Chemistry of Alkanes and Oxygenates”, J. Atmos. Chem., 2009, 63(2), 157-186.

120. Khan, S.S., Zhang, Q. and Broadbelt, L.J., “Automated Mechanism Generation. Part 1:

Mechanism Development and Rate Constant Estimation for VOC Chemistry in the Atmosphere”, J. Atmos. Chem., 2009, 63(2), 125-156.

121. Adamczyk, A.J., Reyniers, M.-F., Marin, G.B. and Broadbelt, L.J., “Kinetic Correlations

for H2 Addition and Elimination Reaction Mechanisms during Silicon Hydride Pyrolysis”, Phys. Chem. Chem. Phys., 2010, 12, 12676 - 12696.

122. Oxford, G.A.E., Snurr, R.Q. and Broadbelt, L.J., “Hybrid Quantum Mechanics/Molecular

Mechanics Investigation of (salen)Mn for Use in Metal-Organic Frameworks”, Ind. Eng. Chem. Res., 2010, 49(21), 10965-10973.

123. Cho, A.S. and Broadbelt, L.J., “Stochastic Modeling of Gradient Copolymer Chemical

Composition Distribution and Sequence Length Distribution”, Molecular Simulation, 2010, 36(15), 1219.

124. Konstantinov, I.A. and Broadbelt, L.J., “Reaction Free Energies in Organic Solvents:

Comparing Different Quantum Mechanical Methods”, Molecular Simulation, 2010, 36(15), 1197.

125. Adamczyk, A.J., Reyniers, M.-F., Marin, G.B. and Broadbelt, L.J., “Hydrogenated

Amorphous Silicon Nanostructures: Novel Structure-Reactivity Relationships for Cyclization and Ring Opening in the Gas Phase”, Theoretical Chemistry Accounts, 2011, 128, 91-113.

126. Ryan, P., Farha, O.K., Broadbelt, L.J. and Snurr, R.Q., “Computational Screening of

Metal-Organic Frameworks for Xenon/Krypton Separation”, AIChE J., 2011, 57(7), 1759-1766.

127. Bellis, A.D., Peňalver Bernabé, B., Weiss, M.S., Yarrington, M.E., Barbolina, M.V.,

Pannier, A.K., Jeruss, J.S., Broadbelt, L.J., and Shea, L.D., “Cellular Arrays for Large-


14

scale Analysis of Transcription Factor Activity”, Biotechnology and Bioengineering, 2011, 108(2), 395-403.

128. Wang, L. and Broadbelt, L.J., “Tracking Explicit Chain Sequence in Kinetic Monte Carlo

Simulations”, Macromolecular Theory and Simulations, 2011, 20(1), 54–64. [Featured at MaterialViews.com(http://www.materialsviews.com/details/news/961541/A_Clever_Way_to_Reduce_Calculation_Times_for_Polymer_Chain_Sequences.html)]

129. Assary, R.S. and Broadbelt, L.J., “Computational screening of novel thiamine-catalyzed

decarboxylation reactions of 2-keto acids”, Bioprocess and Biosystems Engineering, 2011, 34(3), 375-388.

130. Oxford, G.A.E., Dubbeldam, D., Broadbelt, L.J., and Snurr, R.Q., “Elucidating Steric

Effects on Enantioselective Epoxidation Catalyzed by (Salen)Mn in Metal-Organic Frameworks”, J. Molec. Catal. A, 2011, 334, 89-97.

131. Bao, X., Broadbelt, L.J. and Snurr, R.Q., “Computational Screening of Homochiral

Metal-Organic Frameworks for Enantioselective Adsorption”, Microporous and Mesoporous Materials, 2012, 157, 118-123.

132. Wang, L. and Broadbelt, L.J., “Model-based Design for Preparing Styrene/Methyl

Methacrylate Structural Gradient Copolymers”, Macromolecular Theory and Simulations, 2011, 20(3), 191-204 [COVER ART].

133. Michael S. Weiss, Beatriz Peñalver Bernabé, Abigail D. Bellis, Linda J. Broadbelt, Jacqueline S. Jeruss, Lonnie D. Shea, “Dynamic, large-scale profiling of transcription factor activity from live cells in 3D culture”, PLoS One, 2010, 5(11), e14026.

134. Rajeev S. Assary, Linda J. Broadbelt, and Larry A. Curtiss, “Brønsted-Evans-Polanyi

relationships for C-C bond forming and C-C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory”, Journal of Molecular Modeling, 2012, 18(1), 145-150.

135. Di Wu, Qin Wang, Rajeev S. Assary, Linda J. Broadbelt and Goran Krilov, “A

Computational Approach to Design and Evaluate Enzymatic Reaction Pathways: Application to 1-Butanol Production from Pyruvate”, Journal of Chemical Information and Modeling, 2011, 51(7), 1634-1647.

136. Adamczyk, A.J. and Broadbelt, L.J., “The Role of Multifunctional Kinetics during Early-

Stage Silicon Hydride Pyrolysis: Reactivity of Si2H2 Isomers with SiH4 and Si2H6”, J. Phys. Chem. A, 2011, 115(11), 2409-2422.

137. Adamczyk, A.J. and Broadbelt, L.J., “Thermochemical Property Estimation of

Hydrogenated Silicon Clusters”, J. Phys. Chem. A., 2011, 115(32), 8969-8982.


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138. Konstantinov, I.A. and Broadbelt, L.J., “Regression Formulae for Density Functional Theory-Calculated 1H and 13C NMR Chemical Shifts in Toluene-d8”, J. Phys. Chem. A., 2011, 115(44), 12364-12372.

139. Assary, R.S. and Broadbelt, L.J., “2-Keto Acids to branched-chain alcohols as biofuels:

Application of reaction network analysis and high-level quantum chemical methods to understand thermodynamic landscapes”, Computational and Theoretical Chemistry, 2011, 978, 160-165.

140. Ryan, P., Konstantinov, I., Snurr, R.Q., and Broadbelt, L.J., “DFT Investigation of

Hydroperoxide Decomposition over Copper and Cobalt Sites within Metal-Organic Frameworks”, J. Catal., 2012, 286, 95-102.

141. Ryan K. Totten, Patrick Ryan, Byungman Kang, Suk Joong Lee, Linda J. Broadbelt,

Randall Q. Snurr, Joseph T. Hupp, and SonBinh T. Nguyen, “Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers”, Chem. Commun., 2012, 48(35), 4178-4180.

142. Mayes, H.B. and Broadbelt, L.J., “Unraveling the Reactions that Unravel Cellulose”, J.

Phys. Chem. A, 2012, 116(26), 7098-7106. 143. Bjorkman, K.R., Schoenfeldt, N.J., Notestein, J.M., Broadbelt, L.J., “Microkinetic

Modeling of cis-Cyclooctene Oxidation on Heterogeneous Mn-tmtacn Complexes”, J. Catal., 2012, 291, 17-25.

144. Weiss, M.S., Bernabe, B.P., Shikanov, A., Bluver, D.A., Mui, M.D., Shin, S., Broadbelt,

L.J., Shea, L.D., “The Impact of Adhesion Peptides within Hydrogels on the Phenotype and Signaling of Normal and Cancerous Mammary Epithelial Cells”, Biomaterials, 2012, 33(13), 3548-3559.

145. Bao, X., Sung, C.-Y., Snurr, R.Q., Broadbelt, L.J., “Rate-Determining Step in the NOx

Reduction Mechanism on BaY Zeolites and the Importance of Long-Range Lattice Effects”, ACS Catalysis, 2012, 2(3), 350-359.

146. Vinu, R., Levine, S.E., Wang, L., Broadbelt, L.J., “Detailed Mechanistic Modeling of

Poly(styrene peroxide) Pyrolysis Using Kinetic Monte Carlo Simulation”, Chemical Engineering Science, 2012, 69(1), 456-471.

147. Zhang, S., Broadbelt, L.J., Androulakis, I.P., Ierapetritou, M.G., “Comparison of

Biodiesel Performance Based on HCCI Engine Simulation Using Detailed Mechanism with On-the-fly Reduction”, Energy & Fuels, 2012, 26(2), 976-983.

148. Vinu, R. and Broadbelt, L.J., “Unraveling Reaction Pathways and Specifying Reaction

Kinetics for Complex Systems”, Annual Review of Chemical and Biomolecular Engineering, 2012, Volume 3, pp. 29-54, doi: 10.1146/annurev-chembioeng-062011-081108.


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149. Yu, X. and Broadbelt, L.J., “Kinetic Study of 1,5-Hydrogen Transfer Reactions of

Methyl Acrylate and Butyl Acrylate Using Quantum Chemistry”, Macromolecular Theory and Simulations, 2012, 21(7), 461-469.

150. Vinu, R. and Broadbelt, L.J., “A Mechanistic Model of Fast Pyrolysis of Glucose-Based

Carbohydrates to Predict Bio-oil Composition”, Energy Environ. Sci., 2012, 5 (12), 9808 – 9826.

151. Bao, X., Snurr, R.Q., Broadbelt, L.J., “Insights into the complexity of chiral recognition

by a three-point model”, Microporous and Mesoporous Materials, 2013, 172, 44-50, 10.1016/j.micromeso.2013.01.014.

152. Skory, R.M., Bernabe, B.P., Galdones, E., Broadbelt, L.J., Shea, L.D., and Woodruff,

T.K., “Microarray analysis identifies COMP as the most differentially regulated transcript throughout in vitro follicle growth”, Molecular Reproduction and Development, 2013, 80(2), 132-144, 10.1002/mrd.22144.

153. Bellis, A.D., Bernabe, B.P., Weiss, M.S., Shin, S., Weng, S., Broadbelt, L.J., Shea, L.D.,

“Dynamic transcription factor activity profiling in 2D and 3D cell cultures”, Biotechnology and Bioengineering, 2013, 110(2), 563-572, 10.1002/bit.24718.

154. Moura, M., Broadbelt, L.J., Tyo, K.E.J., “Computational tools for guided discovery and

engineering of metabolic pathways”, Methods in molecular biology (Clifton, N.J.), 2013. 155. Zhou, X., Nolte, M. W., Mayes, H. B., Shanks, B. H., and Broadbelt, L. J. “Experimental

and Mechanistic Modeling of Fast Pyrolysis of Neat Glucose-based Carbohydrates. 1. Experiments and Development of a Mechanistic Model,” Ind. Eng. Chem. Res., 2014, 53, 13274-13289.

156. Zhou, X., Nolte, M. W., Shanks, B. H., and Broadbelt, L. J. “Experimental and

Mechanistic Modeling of Fast Pyrolysis of Neat Glucose-Based Carbohydrates. 2. Validation and Evaluation of the Mechanistic Model,” Ind. Eng. Chem. Res., 2014, 53, 13290-13301.

157. Ma, R., Schuette, G.F., and Broadbelt, L.J. “Microkinetic modeling of CO2 hydrolysis

over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step,” J. Catal., 2014, 317, 176-184.

158. Zhang, S., Broadbelt, L.J., Androulakis, I.P., and Ierapetritou, M.G. “Reactive Flow

Simulation Based on the Integration of Automated Mechanism Generation and On-the-Fly Reduction,” Energy Fuels, 2014, 28(7), 4801-4811.

159. Wu, D., Yue, D., You, F., and Broadbelt, L.J. “Computational evaluation of factors

governing catalytic 2-keto acid decarboxylation,” J. Mol. Model., 2014, 20, 2310.


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160. Mayes, H.B., Nolte, M.W., Beckham, G.T., Shanks, B.H., and Broadbelt, L.J. “The Alpha-Bet(a) of Glucose Pyrolysis: Computational and Experimental Investigations of 5-Hydroxymethylfurfural and Levoglucosan Formation Reveal Implications for Cellulose Pyrolysis,” ACS Sustainable Chem. Eng., 2014, 2(6), 1461-1473. Selected as the ACS Editors' Choice article for May 15, 2014.

161. Mayes, H.B., Tian, J., Nolte, M.W. Shanks, B.H., Beckham, G.T., Gnanakaran, S., and

Broadbelt, L.J. “Sodium Ion Interactions with Aqueous Glucose: Insights from Quantum Mechanics, Molecular Dynamics, and Experiment,” J. Phys. Chem. B, 2014, 118(8), 1990-2000. Cover art for the February 27, 2014 edition.

162. Mayes, H.B., Broadbelt, L.J., and Beckham, G.T. “How sugars pucker: Electronic

structure calculations map the kinetic landscape of five biologically paramount monosaccharides and their implications for enzymatic catalysis,” J. Am. Chem. Soc., 2014, 136(3), 1008-1022.

163. Zamora, M.A., Pinzón, A., Zambrano, M.M., Restrepo, S., Broadbelt, L.J., Moura, M.,

and Barrios, A.F.G. “Analysis of Metabolic Functionality and Thermodynamic Feasibility of a Metagenomic Sample from 'El Coquito' Hot Spring,” in Advances in Computational Biology, 2014, 287-293.

164. Ma, Renhu; Schuette, George F.; Broadbelt, Linda J. “Insights into the Relationship of

Catalytic Activity and Structure: A Comparison Study of Three Carbonic Anhydrase Mimics”, International Journal of Chemical Kinetics, 2014, 46(11), 683-700.

165. Regatte, V.R.; Gao, H.Y.; Konstantinov, I.A.; Arturo, S.G.; Broadbelt, L.J. “Design of

Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion”, Macromolecular Theory and Simulations, 2014, 23(9), 564-574.

166. Weiss, M.S.; Bernabe, B.P.; Shin, S.; Asztalos, S.; Dubbury, S.J.; Mui, M.D.; Bellis,

A.D.; Bluver, D.; Tonetti, D.A.; Saez-Rodriguez, J.; Broadbelt, L.J.; Jeruss, J.S.; Shea, L.D. “Dynamic transcription factor activity and networks during ErbB2 breast oncogenesis and targeted therapy”, Integrative Biology, 2014, 6(12), 1170-1182.

167. Zhang, G.Z.; Konstantinov, I.A.; Arturo, S.G.; Yu, D.; Broadbelt, L.J. “Assessment of a

Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Theoretical Study”, Journal of Chemical Theory and Computation, 2014, 10(12), 5668-5676.

168. Bjorkman, K.R.; Sung, C.Y.; Mondor, E.; Cheng, J.C.; Jan, D.-Y.; Broadbelt, L.J.

“Group Additivity Determination for Enthalpies of Formation of Carbenium Ions”, Industrial & Engineering Chemistry Research, 2014, 53(50), 19446-19452.

169. Pelzer, A.W.; Sturgeon, M.R.; Yanez, A.J.; Chupka, G.; O’Brien, M.H.; Katahira, R.;

Cortright, R.D.; Woods, L.; Beckham, G.T.; Broadbelt, L.J. “Acidolysis of a-O-4 Aryl-


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Ether Bonds in Lignin Model Compounds: A Modeling and Experimental Study”, ACS Sustainable Chemistry & Engineering, 2015, 3(7), 1339-1347.

170. Burnham, A.K.; Zhou, X.; Broadbelt, L.J. “Critical Review of the Global Chemical

Kinetics of Cellulose Thermal Decomposition”, Energy & Fuels, 2015, 29(5), 2906-2918. 171. Pertusi, D.A.; Stine, A.E.; Broadbelt, L.J.; Tyo, K.E.J. “Efficient searching and

annotation of metabolic networks using chemical similarity”, Bioinformatics, 2015, 31(7), 1016-1024

172. Ma, R.; Schuette, G.F.; Broadbelt, L.J. “Toward understanding the activity of cobalt carbonic anhydrase: A comparative study of zinc- and cobalt-cyclen”, Applied Catalysis A- General, 2015, 492, 151-159.

173. Zhang, K.N.; Yu, Y.; Nguyen, S.T.; Hupp, J.T.; Broadbelt, L.J.; Farha, O.K.

“Epoxidation of the Commercially Relevant Divinylbenzene with [tetrakis-(Pentafluorophenyl)porphyrinato]iron(III) Chloride and Its Derivatives”, Industrial & Engineering Chemistry Research, 2015, 54(3), 922-927.

174. Mayes, H.B.; Nolte, M.W.; Beckham, G.T.; Shanks, B.H.; Broadbelt, L.J. “The Alpha-

Bet(a) of Salty Glucose Pyrolysis: Computational Investigations Reveal Carbohydrate Pyrolysis Catalytic Action by Sodium Ions”, ACS Catalysis, 2015, 5(1), 192-202.

175. Zhou, X.; Mayes, H.B.; Broadbelt, L.J.; Nolte, M.W.; Shanks, B.H., “Fast pyrolysis of

glucose-based carbohydrates with added NaCl part 1: Experiments and development of a mechanistic model”, AIChE Journal, 2016, 62(3), 766-777.

176. Zhou, X.; Mayes, H.B.; Broadbelt, L.J.; Nolte, M.W.; Shanks, B.H., “Fast pyrolysis of

glucose-based carbohydrates with added NaCl part 2: Validation and evaluation of the mechanistic model”, AIChE Journal, 2016, 62(3), 778-791.

177. Gao, H.; Oakley, L.H.; Konstantinov, I.A.; Arturo, S.G., Broadbelt, L.J., “Acceleration of

Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling”, Industrial & Engineering Chemistry Research, 2015, 54(48), 11975-11985. Selected as an ACS Editors' Choice article.

178. Oakley, L.H.; Casadio, F.; Shull, K.R.; Broadbelt, L.J., “Microkinetic modeling of the

autoxidative curing of an alkyd and oil-based paint model system”, Applied Physics A – Materials Science & Processing, 2015, 121(3), 869-878.

179. Evans, C.M.; Kim, S.; Roth, C.B.; Priestley, R.D.; Broadbelt, L.J., Torkelson, J.M., “Role

of neighboring domains in determining the magnitude and direction of Tg-confinement effects in binary, immiscible polymer systems”, Polymer, 2015, 80, 180-187.

180. Jeffryes, J.G.; Colastani, R.L.; Elbadawi-Sidhu, M.; Kind, T.; Niehaus, T.D.; Broadbelt,

L.J.; Hanson, A.D.; Fiehn, O.; Tyo, K.E.J.; Henry, C.S., “MINEs: open access databases


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of computationally predicted enzyme promiscuity products for untargeted metabolomics”, Journal of Cheminformatics, 2015, 7(44), 10.1186/s13321-015-0087-1.

181. Moura, M.; Finkle, J., Stainbrook, S.; Greene, J.; Broadbelt, L.J.; Tyo, K.E.J.,

“Evaluating enzymatic synthesis of small molecule drugs”, Metabolic Engineering, 2016, 33, 138-147.

182. Bernabe, B.P.; Shin, S.; Rios, P.D.; Broadbelt, L.J.; Shea, L.D.; Seidlits, S.K., “Dynamic

transcription factor activity networks in response to independently altered mechanical and adhesive microenvironmental cues”, Integrative Biology, 2016, 8(8), 844-860.

183. Mayes, H.B.; Knott, B.C.; Crowley, M.F.; Broadbelt, L.J.; Stahlberg, J.; Beckham, G.T.,

“Who's on base? Revealing the catalytic mechanism of inverting family 6 glycoside hydrolases”, Chemical Science, 2016, 7(9), 5955-5968.

184. Stine, A.; Zhang, M.M.; Roo, S.; Clendennen, S.; Shelton, M.C.; Tyo, K.E.J.; Broadbelt,

L.J., “Exploring De Novo metabolic pathways from pyruvate to propionic acid”, Biotechnology Progress, 2016, 32(2), 303-311.

185. Moura, M.; Pertusi, D.; Lenzini, S.; Bhan, N.; Broadbelt, L.J.; Tyo, K.E.J.,

“Characterizing and predicting carboxylic acid reductase activity for diversifying bioaldehyde production”, Biotechnology and Bioengineering, 2016, 113(5), 944-952.

186. Yanez, A.J.; Li, W.; Mabon, R.; Broadbelt, L.J., “A Stochastic Method to Generate

Libraries of Structural Representations of Lignin”, Energy & Fuels, 2016, 30(7), 5835-5845.

187. Zhang, G.; Zhang, L.; Gao, H.; Konstantinov, I.A.; Arturo, S.G.; Yu, D.; Torkelson, J.M.;

Broadbelt, L.J., “A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate”, Macromolecular Theory and Simulations, 2016, 10.1002/mats201500072.

188. Zhou, X.; Broadbelt, L.J.; Vinu, R. “Mechanistic Understanding of Thermochemical

Conversion of Polymers and Lignocellulosic Biomass”, Thermochemical Process Engineering, in Advances in Chemical Engineering, 2016, 49, 95-198.

189. Zhou, X.; Li, W.; Mabon, R.; Broadbelt, L.J. “A Critical Review on Hemicellulose Pyrolysis”, Energy Technology, 2017, 5(1), 52-79.

190. Gao, H.; Waechter, A.; Konstantinov, I.A.; Arturo, S.G.; Broadbelt, L.J. “Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method”, Computers & Chemical Engineering, 2017, 108, 268-275.

191. Gao, H; Konstantinov, I.A.; Arturo, S.G.; Broadbelt, L.J. “On the modeling of number and weight average molecular weight of polymers”, Chemical Engineering Journal, 2017,


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327, 906-913, 10.1016/j.cej.2017.06.131.

192. Dellon, L.D.; Sung, C.Y.; Robichaud, D.J.; Broadbelt, L.J. “Group Additivity Determination for Oxygenates, Oxonium Ions, and Oxygen-Containing Carbenium Ions”, Industrial & Engineering Chemistry Research, 2017, 56(37), 10259-10270, 10.1021/acsiecr.7b02605.

193. Greene, J.L.; Waechter, A.; Tyo, K.E.J.; Broadbelt, L.J. “Acceleration Strategies to Enhance Metabolic Ensemble Modeling Performance”, Biophysical Journal, 2017, 113(5), 1150-1162, 10.1016/j.bpj.2017.07.018.

194. Gao, H.; Broadbelt, L.J.; Konstantinov, I.A.; Arturo, S.G. “Acceleration of Kinetic Monte Carlo Simulations of Free Radical Copolymerization: A Hybrid Approach with Scaling”, AIChE Journal, 2017, 63(9), 4013-4021, 10.1002/aic.15751.

195. Pecha, M.B.; Terrell, E.; Montoya, J.I.; Stankovikj, F.; Broadbelt, L.J.; Chejne, F.; Garcia-Perez, M. “Effect of Pressure on Pyrolysis of Milled Wood Lignin and Acid-Washed Hybrid Poplar Wood”, Industrial & Engineering Chemistry Research, 2017, 56(32), 9079-9089, 10.1021/acs.iecr.7b02085.

196. Dellon, L.D.; Yanez, A.J.; Li, W.; Mabon, R.; Broadbelt, L.J. “Computational Generation of Lignin Libraries from Diverse Biomass Sources”, Energy & Fuels, 2017, 31(8), 8263-8274, 10.1021/acs.energyfuels.7b01150.

197. Oakley, L.H.; Casadio, F.; Shull, K.R.; Broadbelt, L.J. “Theoretical Study of Epoxidation Reactions Relevant to Hydrocarbon Oxidation”, Industrial & Engineering Chemistry Research, 2017, 56(26), 7454-7461, 10.1021/acs.lecr.7b01443.

198. Brydon, R.R.O; Broadbelt, L.J. “Mechanistic Modeling of the Partial Oxidation of 1,3-Propanediol: Comparison of Free-Radical and Concerted Mechanisms”, Industrial & Engineering Chemistry Research, 2017, 56(23), 6599-6607, 10.1021/acs.iecr.7b00851.

199. Pelzer, A.W.; Broadbelt, L.J. “Effects of Substituents on the S(N)2 Free Energy of Activation for alpha-O-4 Lignin Model Compounds”, Journal of Physical Chemistry C, 2017, 121(14), 7603-7614, 10.1021/acs.jpcc.6b12078.

Encyclopedia Article 1. Broadbelt, L.J., Klein, M.T., Dean, B.D. and Andrews, S.M., “Polyamide Thermal

Stability”, Polymeric Materials Encyclopedia., CRC Press: Boca Raton, FL, 1996, 11 pp. Textbook Solutions Manual 1. Butt, J.B. and Broadbelt, L.J., “Solutions Manual for Reaction Kinetics and Reactor

Design”, Second Edition, Marcel Dekker, Inc: New York, 2000.


21

PROFESSIONAL SHORT COURSES TAUGHT 1. “Nanotechnology, Biotechnology, and Green Manufacturing for Creating Sustainable

Technologies”, Summer 2005, Organizer of Green Manufacturing module and instructor, Evanston, IL.

2. “Chemical Reaction Engineering and Process Modeling with Industrial Applications”,

Fall 1998, Held at Rutgers University for industrial scientists and engineers from Amoco, co-taught with Michael Klein.

3. “Reaction Engineering”, Spring 1998, AlliedSignal, Des Plaines, IL, co-taught with

Randall Snurr and Joshua Dranoff. 4. “Air Pollution Abatement Technologies”, June 1997, Northwestern University, co-taught

with Harold Kung and George Lester.

PROFESSIONAL AND UNIVERSITY SERVICE

EDITORIAL AND REVIEWING Associate Editor, Industrial & Engineering Chemistry Research, 2014-present. Argonne National Laboratory BIO Division Director Search Committee, 2013. American Chemical Society Petroleum Research Fund Advisory Board, 2010 to 2016. Center for Nanoscale Materials Proposal Evaluation Board, Argonne National Laboratory,

2008-2014. Fulbright Scholars Discipline Review Committee, 2009, 2010, 2011 Associate Editor, Energy & Fuels, 2002 to 2010. Editorial Board, AIChE Journal, 2012-2014. Editorial Board, International Journal of Chemical Kinetics, 2010-2014. Editorial Board, Industrial & Engineering Chemistry Research, 2009-2011. Editorial Board, Chemical Engineering Journal, 2007-2014. Editorial Board, Catalysis Communications, 2006-2009. Editorial Advisory Board, Energy & Fuels, 2000-2002.


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Guest Editor, Catalysis Today, Special issue containing papers from Waste Reduction and Recycling session from the 15th North American Meeting of the Catalysis Society. Catalysis Today 40(4), 1998.

REPRESENTATIVE OUTSIDE REVIEWING ACTIVITIES Department of Energy Bioenergy Research Centers, Year Three Review Committee, 2010. Committee of Visitors for Chemical and Transport Systems Division of the National Science

Foundation, 2003, 2006.

SERVICE TO PROFESSIONAL ORGANIZATIONS Co-organizer, 4th Meeting of the North American Society of Chemical Reaction Engineering,

2019. Past Chair (2017), Chair (2016), First Vice Chair (2015) and Second Vice Chair (2014),

Catalysis and Reaction Engineering Division, American Institute of Chemical Engineers. Electorate Nominating Committee of the Engineering Section of the American Association for

the Advancement of Science Advisory Board, Department of Chemical Engineering, University of Washington, 2014-

present. External Review Committee, Chemical Engineering and Materials Science, University of

Minnesota, 2015. Advancement Committee, Department of Chemical Engineering, Rice University, 2014. Advisory Board, Department of Chemical and Biological Engineering, Tufts University, 2012-

present. Advisory Board, Department of Chemical Engineering, University of Delaware, 2010-present. Advisory Board, Department of Chemical and Biomolecular Engineering, The Ohio State

University, 2009-present. Advisory Committee, Department of Chemical and Biological Engineering, University of

Colorado, 2012. Executive Board of the Program Committee, American Institute of Chemical Engineers, 2008-

2011. Nominating Committee, American Institute of Chemical Engineers, 2010, 2011, 2012.


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Scientific Organizing Committee, 21st International Symposium on Chemical Reaction Engineering.

Scientific Organizing Committee, 18th International Symposium on Chemical Reaction

Engineering. Science Advisory Committee, Gulf Coast Hazardous Substance Research Center, 1998-2004. Defense Science Study Group, Institute for Defense Analysis, 2002-2004. Chair of Programming, AIChE Division of Catalysis and Reaction Engineering, 2002-2008.

Director, AIChE Division of Catalysis and Reaction Engineering, 2002-2004. Secretary/Treasurer, AIChE Computational Molecular Science and Engineering Forum, 2001-

2002.

Academic Liaison to Chicago Local Section of the American Institute of Chemical Engineers, 1994 to 2000.

Judge, AIChE Plastics Recycling Competition, 1995. President, Catalysis Club of Chicago, 1998-1999. Program Chair, Catalysis Club of Chicago, 1997-1998. Expert Witness, Illinois Commerce Commission, State of Illinois, 1996. Consultant: Swidler, Berlin, Shereff, Friedman; Rutgers University; Exxon Research and

Engineering; University of Delaware; Exxon Chemical Company; Eurokin, CTI Biofuels.

SERVICE TO THE UNIVERSITY AND SCHOOL

Faculty Search Committee, Engineering Sciences and Applied Mathematics Department, 2015-16; 2016-17.

Fellow, Academic Leadership Program of Committee on Institutional Cooperation, 2014-15. Chair (2015-16; 2016-17) and Member (2013-15), Honorary Degrees Committee. Diversity Admissions/Review Working Group, The Graduate School, 2011-2014. Chemistry of Life Processes Institute Internal Advisory Committee, 2011-2012. Physical Sciences and Engineering Advisory Board, 2009 to 2011.


24

Faculty Search Committee, Sustainability in McCormick, 2010-11. Search Committee, McCormick Associate Dean of Administration, Finance, and Planning,

2009. Promotion and Tenure Committee, 2008-2009. Program Review Committee, Department of Medicine, 2006. Faculty Oversight Committee, 2004-05. Institute for Environmental Catalysis Executive Committee, 1998-2008. Catalysis Committee, Center for Catalysis and Surface Science, 2 terms, 1997-1999, 1999-

2002. Chair, Information Technology Committee of the Institute for Environmental Catalysis, 1998-

2004. Chair, Center for Catalysis and Surface Science Annual Scientific Meeting, 1996. Program Director, Research Experience for Undergraduates Program of the Materials Research

Center, 1997-2005. Responsible for selecting 15-25 students, procuring projects for them and mentoring them over a 9-10 week period during the summer. Developed students’ communication skills through oral presentations and written reports.

Program Director, Research Experience for Undergraduates Program of the Institute for Environmental Catalysis, 1999-2003.

University Classroom Committee, 2001-2002. McCormick External Relations Search Committee, 2000. Ipatieff Professor Search Committee, 1997-1999. McCormick Morris E. Fine Chair in Materials and Manufacturing Selection Committee, 1996. McCormick Computing Committee, 1995-1996. Faculty Advisor, Preparing Future Engineering Faculty Program, 2000-2001.

SERVICE TO THE DEPARTMENT Chair, Faculty Search Committee, Department of Chemical and Biological Engineering, 2008-

2009.


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Faculty Search Committee, Department of Biological and Chemical Engineering, 2005-2006,

2007-2008, 2009-10; 2016-17. Graduate Program Director, 2001-2006, 2007-2008. Initiated departmental retreat; coordinated development of new departmental website;

originated annual departmental golf outing; revised departmental brochure and designed and implemented two new faculty brochures; initiated graduate recruiting forum to obtain feedback from current graduate students; prepared materials related to the graduate program for program review of department and of Graduate School

Graduate Recruiting Committee, Department of Chemical Engineering, 1997-1998, 1999-

2001, 2008-2009. Chair, Alumni Relations Committee, 2000-2001. Department of Chemical Engineering Alumni Relations Committee, 2001-2006. Chair Selection Committee, Department of Chemical Engineering, 1999-2000. Faculty Search Committee, Department of Chemical Engineering, 1999-2000. Faculty Search Committee, Department of Chemical Engineering, 1996-1997. American Institute of Chemical Engineers Student Chapter Advisor, 1994-2000. Department of Chemical Engineering Awards Committee, 1996-2001. Omega Chi Epsilon Student Chapter Advisor, 1994-2000.

PROFESSIONAL AFFILIATIONS Member, American Institute of Chemical Engineers, 1989 to present. Member, American Chemical Society (Division of Polymer Chemistry, Division of Polymeric

Materials: Science and Engineering, 1992-1998; Division of Energy & Fuels (formerly Fuels Chemisty), 1998-present).

Member, Materials Research Society, 2002. Member, American Association for the Advancement of Science, 2002 to present. Tau Beta Pi, 1988 to present.

SESSIONS CHAIRED OR CO-CHAIRED


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1. Center for Catalysis and Surface Science Annual Scientific Meeting, Evanston, IL, September, 1996. “Environmental Catalysis: Elimination, Reduction and Remediation” Chair: L.J. Broadbelt.

2. AIChE National Annual Meeting, Chicago, November, 1996. “Reaction Path Analysis”

Chair: P.S. Virk; Co-Chair: L.J. Broadbelt. 3. 15th North American Meeting of the Catalysis Society, Chicago, May, 1997. “Catalysis

for Waste Reduction and Recycling” R. Farrauto and L.J. Broadbelt, Co-Chairs. 4. AIChE National Annual Meeting, Los Angeles, November, 1997. “Reaction Path

Analysis” Chair: P.S. Virk; Co-Chair: L.J. Broadbelt. 5. Catalysis Club of Chicago Spring Symposium, Chicago, May, 1998. Chair: L.J.

Broadbelt. 6. 15th International Symposium on Chemical Reaction Engineering, September, 1998.

“Molecular Modeling of Complex Reactions” S. Jaffe and L.J. Broadbelt, Co-Chairs. 7. AIChE National Annual Meeting, Miami Beach, November, 1998. “Reaction

Engineering for Waste Treatment” E.H. Stitt and L.J. Broadbelt, Co-Chairs. 8. AIChE National Annual Meeting, Miami Beach, November, 1998. “Reaction Path

Analysis” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk. 9. 16th North American Meeting of the Catalysis Society, Boston, June, 1999. “Clean

Manufacturing” C. Lund and L.J. Broadbelt, Co-Chairs. 10. AIChE National Annual Meeting, Dallas, November, 1999. “Cure and Degradation

Kinetics of Thermosetting Systems” Chair: G. Palmese; Co-Chair: L.J. Broadbelt. 11. AIChE National Annual Meeting, Dallas, November, 1999. “Reaction Path Analysis”

Chair: L.J. Broadbelt; Co-Chair: P.S. Virk. 12. Foundations of Molecular Modeling and Simulation, July, 2000. “Kinetics and Reaction

Engineering” Co-Chairs: L.J. Broadbelt and W.F. Schneider. 13. AIChE National Annual Meeting, Los Angeles, November, 2000. “Analysis of Reaction

Paths with Emphasis on Environmental Applications” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk.

14. Materials Research Society National Meeting, San Francisco, April, 2001. “Impacting

Society Through Materials Science and Engineering Education” Co-chairs: L.J. Broadbelt, K.C. Constant and S. Gleixner. Three-day symposium organizer.


27

15. AIChE National Annual Meeting, Reno, NV, November, 2001. “Reaction Path Analysis” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk.

16. ACS National Meeting, Orlando, FL, April 2002. “Kinetics of Complex Systems” Chair:

L.J. Broadbelt.

17. AIChE National Annual Meeting, Indianapolis, IN, November, 2002. “Reaction Path Analysis” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk.

18. ACS National Meeting, New York, NY, September, 2003. “Computer Modeling and

Simulation in Fuel Chemistry and Catalysis”, Co-chairs and co-organizers: L.J. Broadbelt and J. Mathews.

19. AIChE National Annual Meeting, San Francisco, CA, November, 2003. “Reaction Path

Analysis I” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk. 20. AIChE National Annual Meeting, San Francisco, CA, November, 2003. “Reaction Path

Analysis II” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk.

21. AIChE National Annual Meeting, Austin, TX, November, 2004. “Reaction Path Analysis” Chair: P.S. Virk; Co-Chair: L.J. Broadbelt.

22. AIChE National Annual Meeting, Cincinnati, OH, November, 2005. “Reaction Path Analysis” Co-Chair: P.S. Virk; Chair: L.J. Broadbelt.

23. AIChE National Annual Meeting, Cincinnati, OH, November, 2005. “Cure and Degradation of Thermosetting Systems” Chair: G. Palmese; Co-Chair: L.J. Broadbelt.

24. AIChE National Annual Meeting, San Francisco, CA, November, 2006. “Reaction Path

Analysis I” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk. 25. AIChE National Annual Meeting, San Francisco, CA, November, 2006. “Reaction Path

Analysis II” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk. 26. AIChE National Annual Meeting, Salt Lake City, UT, November, 2007. “Cure and

Degradation of Polymers and Composites” Chair: L.J. Broadbelt; Co-Chair: G. Palmese.

27. AIChE National Annual Meeting, Salt Lake City, UT, November, 2007. “Reaction Path Analysis” Chair: L.J. Broadbelt; Co-Chair: P.S. Virk.

28. ACS National Meeting, New Orleans, LA, April, 2008. “Developing Environmental

Foresight Through Computational Chemistry and Modeling”, Chair: P. Blowers; Co-Chair: L.J. Broadbelt.

29. AIChE National Annual Meeting, Philadelphia, PA, November, 2008. “Reaction Path

Analysis I” Co-chairs: L.J. Broadbelt, P.S. Virk and J.Wilcox.


28

30. AIChE National Annual Meeting, Philadelphia, PA, November, 2008. “Reaction Path

Analysis II” Co-chairs: L.J. Broadbelt, P.S. Virk and J.Wilcox. 31. AIChE National Annual Meeting, Philadelphia, PA, November, 2008. “Reaction Path

Analysis III” Co-chairs: L.J. Broadbelt, P.S. Virk and J.Wilcox. 32. AIChE National Annual Meeting, Nashville, TN, November, 2009. “Reaction Path

Analysis I” Co-chairs: L.J. Broadbelt, P.S. Virk and J.Wilcox. 33. AIChE National Annual Meeting, Nashville, TN, November, 2009. “Reaction Path

Analysis II” Co-chairs: L.J. Broadbelt, P.S. Virk and J.Wilcox. 34. AIChE National Annual Meeting, Nashville, TN, November, 2009. “In Honor of the

Wilhelm Award Recipient I” Co-chairs: L.J. Broadbelt and P.V. Joshi. 35. AIChE National Annual Meeting, Nashville, TN, November, 2009. “In Honor of the

Wilhelm Award Recipient II” Co-chairs: L.J. Broadbelt and P.V. Joshi. 36. AIChE National Annual Meeting, Nashville, TN, November, 2009. “Bio-based

Composites” Co-chair: L.J. Broadbelt. 37. AIChE National Annual Meeting, Salt Lake City, UT, November, 2010. “Reaction Path

Analysis II” Co-chairs: L.J. Broadbelt, P.S. Virk and J.Wilcox. 38. International Conference on Chemical Kinetics, Boston, MA, July 2011, “Pyrolysis and

Oxidation” Chair: L.J. Broadbelt. 39. AIChE National Annual Meeting, Minneapolis, MN, October, 2011. “Reaction Path

Analysis II” Co-chairs: L.J. Broadbelt, J. Pfaendtner. 40. AIChE National Annual Meeting, San Francisco, CA, November 2013. “Reaction Path

Analysis” Co-chairs: L.J. Broadbelt, P.S.Virk, J. Pfaendtner, C. LaMarca. 41. The 8th Sino-US Joint Conference of Chemical Engineering, October 2015, “Forum of

Chemical Engineering Department Deans and Chairs” Co-chairs: L.J. Broadbelt, S.-T. Tu, B. Li, and W. Koros.

INVITED LECTURES 1. L.J. Broadbelt, “Thermal Degradation of Poly(arylether sulfones): Experiments and

Mechanistic Modeling”, Merck Research Laboratories, Rahway, NJ, December 1, 1993. 2. L.J. Broadbelt, “Thermal Stability of High Performance Polymers: Integration of

Structure, Reactivity and Property”, W.R. Grace & Co., Columbia, MD, December 13, 1993.


29

3. L.J. Broadbelt, “Probing the Degradation of High Performance Polymers Through Experiment and Mechanistic Modeling”, Arco Chemical Company, Newtown Square, PA, December 16, 1993.

4. L.J. Broadbelt, “Thermal Degradation of Poly(arylether sulfones): Experiments and

Mechanistic Modeling”, Praxair, Inc., Tarrytown, NY, December 17, 1993. 5. L.J. Broadbelt, “Thermal Stability of High Performance Poly(arylether sulfones):

Integration of Structure, Reactivity and Property”, Air Products and Chemicals, Allentown, PA, January 5, 1994.

6. L.J. Broadbelt, “Thermal Stability of High Performance Polymers: Integration of

Structure, Reactivity and Property”, Department of Chemical Engineering, Northwestern University, Evanston, IL, January 13, 1994.

7. L.J. Broadbelt, “Probing the Degradation of High Performance Polymers Through

Experiment and Mechanistic Modeling”, Exxon Chemical Company, Linden, NJ, January 19, 1994.


Structure, Reactivity and Property”, Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, PA, January 20, 1994.


Mechanistic Modeling”, Amoco Research Center, Naperville, IL, February 1, 1994. 10. L.J. Broadbelt, “Thermal Stability of High Performance Polymers: Integration of

Structure, Reactivity and Property”, School of Chemical Engineering, Georgia Institute of Technology, Atlanta, GA, February 3, 1994.


Mechanistic Modeling”, Department of Chemical Engineering, University of Wisconsin, Madison, WI, February 11, 1994.


Structure, Reactivity and Property”, Department of Chemical Engineering, University of Virginia, Charlottesville, VA, Feburary 24, 1994.


Experiment and Mechanistic Modeling”, National Starch and Chemical Company, Plainfield, NJ, March 1, 1994.


Structure, Reactivity and Property”, Department of Chemical Engineering, University of Massachusetts, Amherst, MA, March 4, 1994.


30

15. L.J. Broadbelt, “Thermal Degradation of Poly(arylether sulfones): Experiments and Mechanistic Modeling”, Exxon Production Company, Houston, TX, March 8, 1994.


Experiment and Mechanistic Modeling”, Department of Chemical Engineering, Pennsylvania State University, State College, PA, March 29, 1994.


Structure, Reactivity and Property”, Department of Chemical Engineering, Princeton University, Princeton, NJ, April 7, 1994.


Structure, Reactivity and Property”, Department of Chemical Engineering, Illinois Institute of Technology, Chicago, IL, January 25, 1995.

19. L.J. Broadbelt, “Detailed Kinetic Modeling of Polymer Degradation Reactions”, Physical

Chemistry Seminar Series, Northwestern University , Evanston, IL, February 19, 1996. 20. L.J. Broadbelt, “Polymer Resource Recovery Through Coprocessing”, Catalysis Club of

Chicago, Spring Symposium, Evanston, IL, April 2, 1997. 21. L.J. Broadbelt, “Polymer Resource Recovery Through Coprocessing”, Environmental

Health Engineering Seminar Series, Northwestern University, Evanston, IL, April 23, 1997.

22. L.J. Broadbelt, “Polymer Resource Recovery Through Coprocessing”, Department of

Chemical Engineering, The Ohio State University, Columbus, OH, May 29, 1997. 23. L.J. Broadbelt, “Polymer Resource Recovery Through Coprocessing”, Department of

Chemical Engineering, North Carolina State University, Raleigh, NC, October 27, 1997. 24. L.J. Broadbelt, “Recent Developments in Computer Generation of Reaction

Mechanisms”, UOP Workshop on Complex Reaction Kinetics, UOP, Des Plaines, IL, March 6, 1998.

25. L.J. Broadbelt, “Polymer Resource Recovery: Thermal and Catalytic Chemistry”,

Engelhard Corporation, Iselin, NJ, April 29, 1998. 26. L.J. Broadbelt, “Construction of a Mechanistic Model of Fischer-Tropsch Synthesis on

Nickel and Cobalt Surfaces”, Exxon Research and Development Laboratories, Baton Rouge, LA, March 5, 1999.

27. L.J. Broadbelt, “Theoretical Investigations of Nonuniformity in Heterogeneous

Catalysis”, Symposium on Molecular Simulation of Catalysts and Catalytic Processes, American Chemical Society Meeting, Anaheim, CA, March 25, 1999.


31

28. L.J. Broadbelt, “Understanding Degradation of Polymers Through Experiments and Mechanistic Modeling”, SC Johnson Polymer, Racine, WI, April 15, 1999.

29. L.J. Broadbelt, “Unraveling Catalytic Kinetics via Detailed Mechanistic Modeling and

Computational Chemistry”, Department of Chemical Engineering, Michigan Technological University, Houghton, MI, April 19, 1999.


Computational Chemistry”, Gordon Conference on Catalysis, New London, NH, June 20, 1999.

31. L.J. Broadbelt, “Engineering Design and Communication”, Mead Corporation, Dayton,

OH, August 2, 1999. 32. L.J. Broadbelt, “Unraveling Catalytic Kinetics via Detailed Mechanistic Modeling and

Computational Chemistry”, Chemical Engineering Department, University of California Santa Barbara, January 27, 2000.

33. L.J. Broadbelt, “Understanding Complex Degradation Chemistry of Polymers Through

Experiment and Mechanistic Modeling”, Engineering Foundation Conference on Polymer Reaction Engineering VI, Palm Coast, FL, March 20,, 2000.


Computational Chemistry”, Industrial Associates Meeting, Department of Chemistry, Northwestern University, May 9, 2000.


Computational Chemistry”, American Chemical Society Annual Meeting, Washington, DC, August 21, 2000.


Computational Chemistry”, Allan P. Colburn Memorial Lecture, Department of Chemical Engineering, University of Delaware, October 6, 2000.


Computational Chemistry”, Department of Chemical Engineering, SUNY Buffalo, October 25, 2000.


Computational Chemistry”, Department of Chemistry and Chemical Engineering, Illinois Institute of Technology, November 1, 2000.

39. L.J. Broadbelt, “Tertiary Resource Recovery from Waste Polymers”, Department of

Chemical Engineering, Tufts University, December 4, 2000.


32

40. L.J. Broadbelt, “Multiscale Modeling of Polymer Decomposition”, Department of Chemical Engineering, Queen’s University, November 28, 2001.

41. L.J. Broadbelt, “Modeling of Catalytic Kinetics”, UOP, December 12, 2001. 42. L.J. Broadbelt, “Unraveling Catalytic Kinetics via Detailed Mechanistic Modeling and

Computational Chemistry”, BP, January 23, 2002. 43. L.J. Broadbelt, “Construction of Detailed Mechanistic Models Using Automated

Mechanism Generation”, ACS Symposium on Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics, and Catalysis, April 11, 2002. Delivered by Ned Haubein.

44. L.J. Broadbelt, S.Khan, and Q. Zhang, “Mechanistic Modeling and Rate Constant

Estimation of VOC Chemistry in the Atmosphere”, ACS Symposium on “Integrating Diverse Computational Approaches to Complex Problem Solving”, Division of Computers in Chemistry and the Division of Physical Chemistry, New Orleans, March 24, 2003. Delivered by Shumaila Khan.

45. L.J. Broadbelt, H.-S. Wong, Q. Zhang, C. Li, S. Khan, and V. Hatzimanikatis,

“Construction of Detailed Mechanistic Models Using Automated Mechanism Generation”, Northwestern University Computational Science and Engineering Symposium, April 3, 2003.

46. L.J. Broadbelt, R.Q. Snurr, S.A. McMillan, D. Majumder, and M. C. Curet-Arana,

“Multiscale Modeling in Catalysis”, Department of Chemical Engineering, The Ohio State University, May 15, 2003.

47. L.J. Broadbelt, R.Q. Snurr, S.A. McMillan, D. Majumder, and M. C. Curet-Arana,

“Multiscale Modeling in Catalysis”, ACS Colloid and Surface Science Symposium, Georgia Tech, June 15, 2003.

48. L.J. Broadbelt, R.Q. Snurr, and M. C. Curet-Arana, “Styrene Epoxidation Catalyzed by

Self-Assembling Systems”, BP, June 30, 2003. Delivered by Maria Curet-Arana. 49. L.J. Broadbelt, “Understanding the Complex Kinetics of Polymerization and

Depolymerization: Application to Polystyrene and Polypropylene”, GE Central Research and Development, August 11, 2003.

50. L.J. Broadbelt, “Unraveling Catalytic Kinetics using Multiscale Modeling”, Annual

Scientific Meeting of the Center for Catalysis and Surface Science, Northwestern University, September 16, 2003.

51. L.J. Broadbelt, “Computational Methods for Establishing Reaction Networks”, Eurokin

(European Kinetics Consortium) Quarterly Review Meeting, October 13, 2003.


33

52. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Ernest W. Thiele Lecture, University of Notre Dame, October 28, 2003.

53. L.J. Broadbelt, “Molecular Modelling as a Tool for Process Engineering”, 8th

International Workshop on Polymer Reaction Engineering, Hamburg, Germany, October 4, 2004.

54. L.J. Broadbelt and W.J. Pfaendtner, “Mechanistic Modeling of Hydrocarbon Oxidation:

Theory and Application to Ethylbenzene Oxidation”, Eurokin (European Kinetics Consortium) Quarterly Review Meeting, Munich, Germany, October 11, 2004. Delivered by W. James Pfaendtner.

55. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, ACS Progress

Lectureship in Chemical Sciences, Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, November 16, 2004.

56. L.J. Broadbelt, “Mechanistic Modeling of Hydrocarbon Oxidation: Theory and

Application to Ethylbenzene Oxidation”, Shell Chemical Company, Amsterdam, The Netherlands, December 14, 2004.

57. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Department of

Chemical and Biological Engineering, University of Colorado, April 5, 2005.

58. L.J. Broadbelt, “The Ubiquity of Complex Reaction Networks”, China/US/Japan Joint Chemical Engineering Conference, Beijing, China, October 13, 2005.

59. L.J. Broadbelt, “Non-experimental Methods for Estimating Reaction Rate Parameters”,

Eurokin (European Kinetics Consortium) Quarterly Review Meeting, Marseille, France, October 20, 2005.

60. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Department of

Chemical Engineering, Washington University in St. Louis, December 5, 2005.

61. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Laboratorium voor Petrochemische Techniek, Universiteit Gent, October 6, 2006.

62. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Plenary Session

on Computational Molecular Science and Engineering, AIChE, November 16, 2006.

63. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Department of Engineering Science, University of Oxford, January 16, 2007.

64. L.J. Broadbelt, “Insights into Complex Reaction Networks through Kinetic Modeling”,

Institute for Mathematical Sciences, Imperial College, London, January 26, 2007.


34

65. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Department of Chemical Engineering, University of Cambridge, February 7, 2007.

66. L.J. Broadbelt, “Multiscale Modeling of Complex Reacting Systems”, Ecole

Polytechnique Fédérale de Lausanne, March 30, 2007.

67. L.J. Broadbelt, “Multiscale Modeling of Complex Reacting Systems”, Institute for Materials and Processes, University of Edinburgh, May 10, 2007.

68. L.J. Broadbelt, “Complex Models of Macromolecular Chemistry”, Energy Engineering,

Imperial College, London, June 12, 2007.

69. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Department of Chemistry, University of Warwick, July 18, 2007.

70. L.J. Broadbelt, “Complex Reaction Networks: Analysis and Discovery”, Dave C. Swalm

School of Chemical Engineering, Mississippi State University, October 23, 2007.

71. L.J. Broadbelt, “Complex Reaction Networks: Analysis and Discovery”, Department of Chemical and Biological Engineering, Iowa State University, March 6, 2008.

72. L.J. Broadbelt and J. Pfaendtner, “Mechanistic Modeling of Lubricant Degradation: The

Autoxidation of Alkanes”, Computational Methods and Molecular Modeling in Fuel Chemistry, ACS, April 6, 2008.

73. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks: Application to

Oxidation Chemistry”, Eurokin 10th Anniversary Meeting, Lyon, France, May 19, 2008.

74. L.J. Broadbelt, “Mechanistic Modeling of Lubricant Degradation: The Autoxidation of Alkanes”, ExxonMobil, Clinton, NJ, June 12, 2008.

75. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, UOP, Des

Plaines, IL, July 2, 2008.

76. L.J. Broadbelt, “Microkinetic Modeling for Analysis and Discovery of Complex Reaction Systems”, University of Heidelberg/University of California Berkeley/Northwestern University Joint Workshop, Heidelberg, Germany, September 16, 2008.

77. L.J. Broadbelt, “Complex Reaction Networks: Analysis and Discovery”, BASF, Iselin,

NJ, October 1, 2008.

78. L.J. Broadbelt, “Complex Reaction Networks: Analysis and Discovery”, Department of Chemical Engineering, Carnegie Mellon University, October 14, 2008.

79. L.J. Broadbelt, “Complex Reaction Networks: Analysis and Discovery”, Northwestern

Institute on Complex Systems, November 5, 2008.


35

80. L.J. Broadbelt, “Complex Reaction Networks: Analysis and Discovery”, Department of

Physics, Northwestern University, January 9, 2009.

81. L.J. Broadbelt, “Design of Novel Biotransformations”, Codexis, Redwood City, CA, February 9, 2009.

82. L.J. Broadbelt, “Designing Reaction Pathways to Novel Chemicals and Materials Using

Kinetic Modeling”, Foundations of Molecular Modeling and Simulation, Blaine, WA, July 13, 2009.

83. L.J. Broadbelt, “Complex Reaction Networks: Analysis and Discovery”, Valparaiso

University, Valparaiso, IN, August 6, 2009.

84. L.J. Broadbelt, “Designing Reaction Pathways to Novel Chemicals and Materials Using Kinetic Modeling”, Department of Chemical and Biological Engineering, Drexel University, October 16, 2009.

85. L.J. Broadbelt, “Discovery and Analysis of Novel Biochemical Transformations”, School

of Chemical Engineering, National Technical University of Athens, Athens, Greece, November 3, 2009.


Kinetic Modeling”, Department of Chemical Engineering, Columbia University, April 27, 2010.


Kinetic Modeling”, Department of Bioengineering, University of Illinois at Chicago, April 30, 2010.

88. L.J. Broadbelt, “Discovery and Analysis of Novel Biochemical Transformations”,

BIOQUANT, University of Heidelberg, Heidelberg, Germany, July 20, 2010.

89. L.J. Broadbelt, “Design of Biomimetic Catalysts Using Molecular Modeling”, University of Heidelberg, Heidelberg, Germany, July 21, 2010.

90. L.J. Broadbelt, “Harnessing Complex Reaction Networks for Design of Solvents and

Catalysts: Tropospheric Ozone Formation and Biomimetic Catalytic Materials”, Aerodyne, Billerica, MA, August 10, 2010.


Kinetic Modeling”, Department of Chemical Engineering, Purdue University, September 7, 2010.

92. L.J. Broadbelt, “Understanding complex catalytic chemistry through molecular and

kinetic modeling”, UOP-Northwestern University Symposium, November 18, 2010.


36

93. L.J. Broadbelt, “Discovery and Analysis of Novel Biochemical Transformations”,

Eastman Chemical Company, October 25, 2010.

94. L.J. Broadbelt, “Designing Reaction Pathways to Novel Chemicals and Materials Using Kinetic Modeling”, Department of Chemical Engineering, Georgia Tech, September 14, 2011.

95. L.J. Broadbelt, “Understanding Biomass Conversion Chemistry through Kinetic

Modeling”, Department of Chemical and Biological Engineering, Colorado School of Mines, December 2, 2011.

96. L.J. Broadbelt, “Creating and Harnessing Complex Reaction Networks”, Oak Ridge

National Laboratory, February 29, 2012.

97. L.J. Broadbelt, “Designing Reaction Pathways to Chemicals and Materials Using Kinetic Modeling”, Department of Chemical Engineering and Materials Science, University of Minnesota, December 4, 2012.

98. L.J. Broadbelt, “Designing Reaction Pathways to Chemicals and Materials Using Kinetic

Modeling”, Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, September 11, 2012.

99. L.J. Broadbelt, “Mechanistic Modeling of Fast Pyrolysis of Cellulose to Predict Bio-oil

Composition”, ACS Rocky Mountain Regional Meeting, October 18, 2012.

100. L.J. Broadbelt, “Designing Reaction Pathways to Chemicals and Materials Using Kinetic Modeling”, Department of Chemical and Biomolecular Engineering, Rutgers University, November 14, 2012.


Modeling”, Department of Chemical Engineering and Materials Science, University of Minnesota, December 4, 2012.


Modeling”, Department of Chemical Engineering, Northeastern University, January 23, 2013.


Modeling”, Department of Chemical and Biomolecular Engineering, The Ohio State University, March 21, 2013.


Modeling”, Department of Chemical Engineering, West Virginia University, April 5, 2013.


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105. L.J. Broadbelt, “Microkinetic modeling of the decomposition of glucose-based carbohydrates”, American Chemical Society National Meeting, New Orleans, LA, Symposium in Honor of Alex Bell, George Olah Award Winner, April 7, 2013.


Modeling”, Department of Chemical Engineering, University of Massachusetts, Amherst, April 29, 2013.

107. L.J. Broadbelt, “Designing Catalytic Reaction Pathways Using Kinetic Modeling”, North

American Meeting of the Catalysis Society, Louisville, KY, June 4, 2013.

108. L.J. Broadbelt, “Mechanistic modeling of the decomposition of glucose-based carbohydrates: Effect of sodium ion”, American Chemical Society Meeting, Storch Award Symposium in Honor of A.C. Buchanan, Indianapolis, IN, September 10, 2013.


Modeling”, Department of Chemical and Biomolecular Engineering, Tulane University, October 4, 2013.


Modeling”, Department of Chemistry, University of Michigan, February 4, 2014.

111. L.J. Broadbelt, “Designing Reaction Pathways to Chemicals and Materials Using Kinetic Modeling”, Department of Chemical and Biomolecular Engineering, North Carolina State University, October 27, 2014.

112. L.J. Broadbelt, “Design of Polymeric Materials Using Mechanistic Modeling”, Brewer Science, October 15, 2014.

113. L.J. Broadbelt, “Mechanistic Modeling of Biomass Pyrolysis: Neat and NaCl-Mediated

Decomposition of Cellulose”, ExxonMobil, December 18, 2014.

114. L.J. Broadbelt, “Computational Methods for Biocatalysis Engineering”, Roadmap for the Advanced Manufacturing of Biobased Chemicals through Integrated Biology and Chemistry Workshop, National Science Foundation, February 26, 2015.

115. L.J. Broadbelt, “Computational Approaches for Navigating the Chemistry of

Biorenewables”, Symposium on Integration and Synergy between Biocatalysis and Chemical Catalysis for Biorenewable Conversions, Utrecht, The Netherlands, July 16, 2015.

116. L.J. Broadbelt, “Discovery and Analysis of Novel Biochemical Transformations”, The

Ninth q-bio Conference, Blacksburg, VA, August 8, 2015.


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117. L.J. Broadbelt, “Designing Reaction Pathways to Chemicals and Materials Using Kinetic Modeling”, Department of Chemical and Biomolecular Engineering, University of Houston, September 4, 2015.


Modeling”, Department of Chemical Engineering and Materials Science, University of Kentucky, September 30, 2015.

119. L.J. Broadbelt, “Mechanistic Modeling of the (Bio)Conversion of (Bio)Macromolecules”,

Department of Chemical Engineering, Penn State University, October 29, 2015.

120. L.J. Broadbelt, “Mechanistic Modeling of the (Bio)Conversion of (Bio)Macromolecules”, Department of Chemical Engineering, University of Michigan, December 10, 2015.

121. L.J. Broadbelt, “Unraveling Complex Catalytic Chemistries through Reaction Pathway

Analysis”, Michigan Catalysis Society, Livonia, MI, December 10, 2015.

122. L.J. Broadbelt, “Mechanistic Modeling of the (Bio)Conversion of (Bio)Macromolecules”, Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, January 28, 2016.


The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, February 1, 2016.


AIChE Midwest Regional Conference, Chicago, IL, March 3, 2016.

125. L.J. Broadbelt, “Reaction Pathway Analysis of the (Bio)Conversion of (Bio)Macromolecules”, 24th International Society of Chemical Reaction Engineering, Minneapolis, MN, June 14, 2016.

126. L.J. Broadbelt, “Mathematical Modeling of Complex Reaction Networks: Analysis and

Design”, ARChESS-2016, Modeling and Optimization of Chemical Engineering Processes and Systems, Kazan, Russia, May 24, 2016.

127. L.J. Broadbelt, “The Ubiquity of Complex Reaction Networks: From Preserving Works

of Art to Designing Novel Molecules”, Northwestern University Traveling Classroom Series, Boston, MA, October 8, 2016.

128. L.J. Broadbelt, “Reaction Pathway Analysis of the (Bio)Conversion of

(Bio)Macromolecules”, Department of Chemical Engineering, Massachusetts Institute of Technology, October 28, 2016.


Frontiers in Biorefining, St. Simons Island, GA, November 9, 2016.


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130. L.J. Broadbelt, “Reaction Pathway Discovery and Analysis: Bringing Biological and

Chemical Catalysis Together”, Department of Chemical and Biological Engineering, South Dakota School of Mines and Technology, Rapid City, SD, April 4, 2017.


(Bio)Macromolecules”, Department of Mechanical and Process Engineering, ETH Zurich, Zurich, Switzerland, April 12, 2017.

132. L.J. Broadbelt, “Reaction Pathway Discovery and Analysis: Bringing Biological and

Chemical Catalysis Together”, 15th Su Distinguished Lecture, Department of Chemical Engineering, University of Rochester, Rochester, NY, April 26, 2017.


(Bio)Macromolecules”, New England Energy Research Forum, Worcester, MA, June 28, 2017.


(Bio)Macromolecules”, Department of Chemical and Biological Engineering, Colorado School of Mines, Golden, CO, September 22, 2017.

GRADUATE STUDENT SUPERVISION In Progress

Student Degree Expected Degree Date

Jennifer Greene PhD 2017

Robert Brydon PhD 2018 Lauren Dellon PhD 2019 Charmaine Bennett PhD 2021 Jonathan Strutz PhD 2021 Mihir Bhagat PhD 2021

Completed

Date Student Thesis Degree Awarded

David Klinke Computational Developments in Heterogeneous PhD 1998


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Catalytic Reaction Modeling: Mechanistic Elucidation of Fischer-Tropsch Synthesis Currently employed at West Virginia University as an Associate Professor Letitia Garber The Thermal and Catalytic Degradation of High MS 1999 Density Polyethylene using HUSY and HZSM-5 Zeolites Currently employed at Kraft Matthew De Witt Elucidation of the Primary Reaction Pathways and PhD 1999 Degradation Mechanism During Coprocessing of Polymeric Waste with Coal Currently employed at Dayton Research Institute Oh Sang Woo Resource Recovery of Polystyrene to Monomer PhD 1999 Through Binary Mixture Pyrolysis and Base Catalysis Currently medical school residency

David Dooling Development and Analysis of Kinetic Models for PhD 2000 Nonuniformity in Heterogeneous Catalysis Awarded Terminal Year Cabell Fellowship Currently employed at Washington University

at St. Louis Ned Haubein Koch Carbonylation of Methyl tert-Butyl Ether: PhD 2002 Challenges in Liquid Phase Mechanistic Modeling

and Many-Body Optimization Currently employed at Penn Medicine Scott McMillan Modeling Nitrogen Oxide Catalysis Over Cobalt- PhD 2003 Exchanged Zeolites: The Role of Cobalt-Zeolite Coordination Environment Awarded Terminal Year Cabell Fellowship Currently employed at Intel Jointly advised by Randy Snurr Todd Kruse Detailed Mechanistic Modeling of Polymer Degradation: PhD 2003 Application to Polystyrene, Polypropylene and Polystyrene/Polypropylene Mixtures Recipient of National Science Foundation Graduate Fellowship Currently employed at BP

Hsi-Wu Wong Analysis of Complex Reaction Systems: PhD 2003 Application to the Chemistry of Silicon Nanoparticle Formation and Polystyrene/Polypropylene


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Degradation Awarded Terminal Year Cabell Fellowship Currently employed at University of Massachusetts

Lowell as Assistant Professor of Chemical Engineering

Chen Ramachandran Solvent Effects in the Liquid Phase Epoxidation PhD 2005 of 1-Hexene with Titanium Silicalite-1 Currently employed at Shell Jointly advised by Randy Snurr Shumaila Khan Computational Chemistry and Mechanistic Modeling PhD 2005 of Atmospheric Chemistry: Models of Alkane and Oxygenate Chemistry Currently employed at Abbott Maria Curet-Arana Mechanistic Analysis of Styrene Epoxidation PhD 2006 Catalyzed by Manganese Porphyrins and Molecular Squares Awarded IMGIP Fellowship

Currently Associate Professor at University of Puerto Rico Mayaguez

Debarshi Majumder Multiscale Modeling in Materials Design: Molecular PhD 2006 Square Catalysts Currently employed at BP Chunhui Li A Computational Framework for the Discovery PhD 2006 of Novel Biotransformations Currently employed at Pace Analytical Inc. Jointly advised by Vassily Hatzimanikatis Matt Jankowski On the Feasibility of Novel Biochemical PhD 2006 Transformations: A Thermodynamics and Constraints- Based Study Currently employed at Mayo Clinic Jointly advised by Vassily Hatzimanikatis

Chris Henry Computational Thermodynamic and Biosynthetic PhD 2007 Analysis of Genome-Scale Metabolic Models Awarded Terminal Year Cabell Fellowship Currently employed at Argonne National Laboratory Jointly advised by Vassily Hatzimanikatis

Joanna González- Theoretical Considerations and Computational Analysis PhD 2007 Lergier of the Complexity in Polyketide Synthesis Pathways Postdoctoral researcher at Mount Sinai School of Medicine


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Currently employed at American Journal Experts, In-house editor Jointly advised by Vassily Hatzimanikatis

Jim Pfaendtner Mechanistic Modeling of Hydrocarbon Autoxidation: PhD 2007 Theory and Application to the Study of Lubricant Degradation Awarded Terminal Year Cabell Fellowship Awarded Teaching Assistant of the Year Awarded National Science Foundation International Research Fellowship Program Currently employed at University of Washington as an

Associate Professor

Simon Albo Development and Application of Tools for Modeling PhD 2007 Mass Transport and Catalytic Reaction in Nanostructured Membranes Currently employed at UOP Jointly advised by Randy Snurr

Rodney Priestley Effects of Nanoscale Confinement and Interfaces PhD 2008 on the Structural Relaxation of Amorphous Polymers Monitored at the Molecular Scale by Fluorescence and Dielectric Spectroscopy Awarded DFI Fellowship Awarded Distinguished Graduate Researcher Award Awarded Chateaubriand Fellowship Awarded National Science Foundation International Research Fellowship Program Currently employed at Princeton University as an

Associate Professor Jointly advised by John Torkelson

Xinrui Yu Kinetic Modeling of Acrylate Polymerization at PhD 2008 High Temperature Awarded Teaching Assistant of the Year Currently employed at ExxonMobil

Andrew Cho Mechanistic Modeling of Nitroxide-Mediated PhD 2009 Controlled Radical Polymerization Currently employed at Eagle 7 Trading Seth Levine Mechanistic Modeling of Polymer Degradation PhD 2009 Awarded NSF Graduate Fellowship Currently employed at Nucelis LLC


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Stacey Finley Computational Approaches to Systems Biology: PhD 2009 Applications in Xenobiotic Metabolism and Cellular Signaling

Awarded NSF Graduate Fellowship Postdoctoral researcher, Johns Hopkins University Currently Assistant Professor of Biomedical Engineering, University

of Southern California Jointly advised by Vassily Hatzimanikatis

Chunyi Sung Quantum Chemical Investigations of NOx Reduction PhD 2009

with BaY Zeolites Currently employed at Northwestern University Jointly advised by Randy Snurr Gloria Oxford Analysis and Design of Supramolecular Metal-Organic PhD 2010

Complexes for Catalysis and Separations Awarded NDSEG Fellowship Awarded Terminal Year Cabell Fellowship Awarded National Research Council Postdoctoral Fellowship Postdoctoral researcher at NIST Currently employed at American Journal Experts, Freelance Editor Jointly advised by Randy Snurr

Andrew Adamczyk Prediction of Silicon Nanoparticle Formation: PhD 2010 Thermochemistry and Kinetics Generalized from Quantum Chemistry Awarded ARCS Foundation Scholarship Postdoctoral researcher at MIT Currently employed at Air Products

Lin Wang Designing Polymer Architectures through Synthesis, PhD 2010 Characterization and Kinetic Analysis Awarded MRSEC Fellowship Currently employed at Dow Chemical Company

Xiaoying Bao Molecular Modeling of Enantioselective Adsorption PhD 2010 in Homochiral Metal-Organic Frameworks Awarded Terminal Year Cabell Fellowship Awarded Ryan Fellowship Named Departmental Distinguished Graduate Researcher Currently employed at ExxonMobil Jointly advised by Randy Snurr Patrick Ryan Metal-Organic Frameworks and Porphyrin PhD 2011 Nanomaterials for Hydrogen Storage, Gas Separations, and Catalysis


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Awarded Terminal Year Cabell Fellowship Named Departmental Distinguished Graduate Researcher Runner-Up Currently employed at Baxter Jointly advised by Randy Snurr Ivan Konstantinov Towards the Rational Design of Biomimetic PhD 2011

Catalytic Materials: A Molecular Modeling Approach Awarded Terminal Year Cabell Fellowship

Currently employed at Dow Chemical Company Eric Mondor Group Additivity Determination for Enthalpies of MS 2011

Formation of Carbenium Ions and Microkinetic Modeling of Solid Acid Catalyzed Isobutane/Butene Alkylation Currently a secondary school teacher

Kate Bjorkman Computational Methods for Analysis of Complex PhD 2012

Catalytic Reaction Networks Currently employed at UOP

Di Wu Development of a Structural-based Enzyme Screening PhD 2013 Strategy and its Application Currently employed at Intel

Renhu Ma Computational Screening of Catalysts for Carbon PhD 2014 Dioxide Hydrolysis

Currently employed at Cummins

Beatriz Penalver Dynamic Systems Biology Approaches for PhD 2014 Regenerative Medicine

Currently employed at University of Chicago Matthew Moura Computational and Experimental Techniques for the PhD 2015

Application of Promiscuous Enzymes to Novel Biosynthetic Pathway Development Currently employed at GreenLight Biosciences Jointly advised by Keith Tyo

Heather Mayes Uncovering Molecular Mechanisms Underlying PhD 2015 Thermochemical and Enzymatic Cellulose Decomposition Postdoctoral researcher at University

of Chicago University of Michigan as Assistant Professor in Chemical Engineering in 2017

Abraham Yanez- Lignin Deconstruction Understood Through Coupled PhD 2016


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McKay Structural and Kinetic Models Currently employed at Cummins Andrew Stine Utilization and Computational Generation of Enzymatic PhD 2017

Reaction Rules to Predict and Analyze Biochemical Pathways Currently employed at Immunetrics

Ying Yu Mechanistic Study of Regio-selective Epoxide Ring PhD 2017

Opening Reactions Using Lewis Acid Catalysts Currently employed at Dow Chemical Company Hanyu Gao Process Simulation and Optimization of Free Radical PhD 2017

Polymerization Currently employed at MIT

Lindsay Oakley Mechanistic Studies of the Autoxidative Curing of an PhD 2017

Oil-Based Paint Model System Currently employed at University of Copenhagen

MS STUDENT SUPERVISION Student Date

Kanika Mittal 2011-2013 Kaiwen Li 2014-2016 Rosalia Rizo 2016-present

UNDERGRADUATE STUDENT SUPERVISION Student Date Program

Vinutha Gowda 1994-1996 Work study/C99 Research Ty Haggerty 1994-1996 Work study Penny Norton 1995 C99 Research Daaron Dohler 1995-1996 C99 Research Neill Ramos 1997 C99 Research Robert Nielsen 1997-1998 C99 Research/Summer REU Sarah Vos 1997 MRSEC Summer REU


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Nancy Ayala 1998 MRSEC Summer MRI Bryan Katz 1998 C99 Research Tom Siebyla 1999 C99 Research Julia Lin 1999 C99 Research 2000 D99 Research Victor Beck 1999-2000 C99 Research Brenda Roman 2000 Undergraduate Honors Program Bret Lugo 2000 MRSEC Summer MRI Larry Chiang 2000-2001 Research Assistant/Work Study 399 Research Alex Flowers 2001 MRSEC Summer MRI Suzanne Brown 2001-2002 MRSEC Summer REU 399 Research Eric Duoss 2002 MRSEC Summer REU Dean Malmgren 2002 REU Jeffrey Wade 2003 Work study/REU Amber Paul 2003 MRSEC Summer REU Tishina Okegbe 2005 MRSEC Summer REU Nathaniel Rebeck 2005 MRSEC Summer REU Megan Hunt 2006 399 Research Max Ehrhardt 2005-06 399 Research Deepti Gupta 2007-08 399 Research Charles Swofford 2007-08 399 Research Miguel Santiago 2008 MRSEC Summer REU Emmanuel Dowuona 2009 MRSEC Summer REU


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Yee Hoong Chow 2008-10 399 Research Keanen Ryan 2008-09 399 Research Brian Brunner 2009-10 399 Research Nicholas Ruggero 2009-10 399 Research Jin Wang 2009-11 399 Research Jennifer Janeck 2012 Summer Research REU Alexander Chandel 2012-13 399 Research John Park 2012-14 399 Research Ares Loumis 2014 Summer Research REU Adam Baker 2015 399 Research

OTHER RESEARCH SUPERVISION Individual Date Program

Angel Martin 1995 MRSEC Research Experience for Science Teachers Program Todd Kruse 1999 Summer graduate research assistant Greg Nordahl 1999 MRSEC Research Experience for Science Teachers Program Debarshi Majumder 2001 Summer graduate research assistant Qizhi Zhang 2001-2002 Postdoctoral researcher Quanchang Li 2001-2002 Postdoctoral researcher Razima Souleimanova 2001-2002 Postdoctoral researcher Seth Levine 2003 Summer graduate research assistant Lisa Backus 2004 MRSEC Research Experience for Science Teachers Program


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Rafael Alcala 2005-2006 Postdoctoral researcher Mike Kollasch 2007 MRSEC Research Experience for Science Teachers Program Rajeev Assary 2008-2009 Postdoctoral researcher Wei-Chih Lin 2009 Master of Biotechnology Program Steve Buckingham 2010 Master of Biotechnology Program Vinu Ravikrishnan 2010-2012 Postdoctoral researcher Satyender Goel 2010-2012 Postdoctoral researcher Parag Deshpande 2011-2012 Postdoctoral researcher Janine Cheng 2010-2011 Postdoctoral researcher Majeed Shaik 2011-2012 Postdoctoral researcher Adam Pelzer 2012-present Postdoctoral researcher Venkat Reddy Regatte 2012-2014 Postdoctoral researcher Guozhen Zhang 2012-2015 Postdoctoral researcher Chun-yi Sung 2012-2015 Postdoctoral researcher Xiaowei Zhou 2012-present Postdoctoral researcher Martin Pieters 2015 MRSEC Research Experience for Science Teachers Program Sergio Vernuccio 2017-present Postdoctoral researcher Qian Liu 2017-present Visiting scholar

TEACHING SUMMARY Taught 10 different courses over 23 years. Developed three new courses (indicated with *). Quarter Course Description Winter 1994-95 ChE B12 Equilibrium Separations


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Spring 1994-95 ChE C07 Kinetics and Reactor Engineering Fall 1995-96 ChE D08 Chemical Engineering Kinetics and Reactor Design Winter 1995-96 ChE B12 Equilibrium Separations *Spring 1995-96 ChE C95 Chemical Processing and the Environment (now ChE C64) (developed course) Fall 1996-97 ChE D08 Chemical Engineering Kinetics and Reactor Design Fall 1996-97 ChE C64 Chemical Processing and the Environment Winter 1996-97 ChE B12 Equilibrium Separations Fall 1997-98 ChE C51 Process Economics, Design and Evaluation (jointly with R. Snurr) Fall 1997-98 ChE D08 Chemical Engineering Kinetics and Reactor Design Spring 1997-98 ChE C64 Chemical Processing and the Environment *Winter 1998-99 ChE D89 Applied Molecular Modeling (developed course with R. Snurr) Winter 1998-99 GE A06-1 Engineering Design and Communication Spring 1998-99 ChE C64 Chemical Processing and the Environment Spring 1998-99 GE A06-2 Engineering Design and Communication Winter 1999-00 ChE D08 Chemical Engineering Kinetics and Reactor Design Winter 1999-00 GE A06-1 Engineering Design and Communication (2 sections) Spring 1999-00 ChE C64 Chemical Processing and the Environment (jointly with H. Kung) Winter 2000-01 ChE 408 Chemical Engineering Kinetics and Reactor Design


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Winter 2000-01 GE 106-1 Engineering Design and Communication (2 sections) Spring 2000-01 ChE 451 Applied Molecular Modeling (jointly with R. Snurr) Spring 2000-01 ChE 212 Equilibrium Staged Separations (jointly with R. Snurr) Fall 2001-02 ChE 351 Process Economics, Design and Evaluation Spring 2001-02 ChE 364 Chemical Processing and the Environment (jointly with H. Kung) *Winter 2002-03 ME 317 IGERT Simulation Techniques I (jointly with W. K. Liu and R. Snurr) Fall 2003-04 ChE 408 Chemical Engineering Kinetics and Reactor Design Winter 2003-04 ChE 351 Process Economics, Design and Evaluation Winter 2004-05 ChE 351 Process Economics, Design and Evaluation (jointly with R. Snurr) Winter 2004-05 ChE 451 Applied Molecular Modeling (jointly with R. Snurr) Fall 2005-06 ChE 351 Process Economics, Design and Evaluation Spring 2005-06 ChE 352 Chemical Engineering Design Projects Fall 2007-08 ChE 408 Chemical Engineering Kinetics and Reactor Design Spring 2007-08 ChE 352 Chemical Engineering Design Projects Fall 2008-09 ChE 408 Chemical Engineering Kinetics and Reactor Design Fall 2008-09 ChE 212 Equilibrium Staged Separations (jointly with R. Snurr) Winter 2008-09 ChE 451 Applied Molecular Modeling (jointly with R. Snurr)


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Spring 2008-09 ChE 307 Kinetics and Reactor Engineering Spring 2009-10 ChE 307 Kinetics and Reactor Engineering Fall 2010-11 ChE 408 Chemical Engineering Kinetics and Reactor Design Fall 2011-12 ChE 408 Chemical Engineering Kinetics and Reactor Design Winter 2012-13 ChE 351 Process Economics, Design and Evaluation Fall 2013-14 ChE 212 Phase Equilibrium and Staged Separations Spring 2014-15 ChE 212 Phase Equilibrium and Staged Separations Spring 2015-16 ChE 212 Phase Equilibrium and Staged Separations Winter 2016-17 ChE 212 Phase Equilibrium and Staged Separations Fall 2017-18 ChE 408 Chemical Engineering Kinetics and Reactor Design

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