List of publications and presentations

Publications

  1. Clark, J. M.; Nimlos, M. R.; Robichaud, D. J, “Biomolecular Decomposition Pathways for Carboxylic Acids or Relevance to Biofuels”, published in Journal of Physical Chemistry A 2015, 119, 501. DOI: 10.1021/jp509285n
  2. Ciesielski, P. N.; Crowley, M. F.; Nimlos, M. R.; Sanders, A. W.; Wiggins, G. M.; Robichaud, D.; Donohoe, B. S.; Foust, T. D, “Biomass Particle Models with Realistic and Resolved Microstructure for Simulations of Intrapartcile Transport Phenomena”, 2015, 29, 242-254, Published in Energy and Fuels.  DOI: 10.1021/ef502204v
  3. Ferguson, G. A.; Cheng, L.; Bu, L.; Kim, S.; Robichaud, D. J.; Nimlos, M. R.; Curtiss, L. A.; Beckham, G. T., “Carbocation Stability in H-ZSM5 at High Temperature”, Published in Journal of Physical Chemistry A 2015, 119, 11397 -11405. DOI: 10.1021/acs.jpca.5b07025
  4. Kim, S.; Robichaud, D. J.; Beckham, G. T.; Paton, R. S.; Nimlos, M. R., “Ethanol Dehydration in HZSM-5 Studied by Density Functional Theory: Evidence for a Concerted Process”, published in Journal of Physical Chemistry A 2015, 119, 3604 – 3614. DOI: 10.1021/jp513024z
  5. Liu, C.; Evans, T. J.; Cheng, L.; Nimlos, M. R.; Mukarakate, C.; Robichaud, D. J.; Assary, R. S.; Curtiss, L. A., “Catalytic Upgrading of Biomass-Derived Compounds via C-C Coupling Reactions: Computational and Experimental Studies of Acetaldehyde and Furan Reactions in HZSM-5”, published in Journal of Physical Chemistry C 2015, 119, 24025 – 24035. DOI: 10.1021/acs.jpcc.5b08141
  6. Liu Yang, George Tsilomelekis, Stavros Caratzoulas, and Dionisios G. Vlachos, “Mechanism of Brønsted acid Catalyzed Glucose Dehydrogenation”, 2015, 8, 1334-1341, published in ChemSusChem dx.DOI.org: 10.1002/cssc.201403264
  7. Robert Weber, Mariefel V. Olarte, Huamin Wang, “Modeling the Kinetics of Deactivation of Catalysts during the Upgrading of Bio-Oil”, published in Energy&Fuels 2015, 29, 273-277. dx.doi.org/10.1021/ef502483t
  8. Buckingham, G. T.; Porterfield, J. P.; Kostko, O.; Troy, T. P.; Ahmed, M.; Robichaud, D. J.; Nimlos, M. R.; Daily, J. W.; Ellison, G. B., “The thermal decomposition of the benzyl radical in a heated micro-reactor. II. Pyrolysis of the tropyl radical”, published in Journal of Chemical Physics 2016, 145. DOI: http://dx.doi.org/10.1063/1.4954895
  9. Clark, J. M.; Pilath, H. M.; Mittal, A.; Michener, W. E.; Robichaud, D. J.; Johnson, D. K., “Direct Production of Propene from the Thermolysis of Poly(β-hydroxybutyrate) (PHB). An Experimental and DFT Investigation”, published in The Journal of Physical Chemistry A 2016, 120, 332 – 345. DOI: 10.1021/acs.jpca.5b09246
  10. Stuart Daw, Gavin Wiggins, Qingang Xiong, and Emilio Ramirez. “Development of a Low-Order Computational Model for Biomass Fast Pyrolysis: Accounting for Particle Residence Time.” ORNL/TM-2016/69 (2016).
  11. David C. Cantu, Yang‐Gang Wang, Yeohoon Yoon, Vassiliki‐Alexandra Glezakou, Roger Rousseau, Robert S. Weber, “Heterogeneous catalysis in complex, condensed reaction media”, Published in Catalysis Today, 2016,  http://dx.doi.org/10.1016/j.cattod.2016.08.025.
  12. Ferguson, G. A.; Vorotnikov, V.; Wunder, N.; Clark, J.; Gruchalla, K.; Bartholomew, T.; Robichaud, D. J.; Beckham, G. T., “Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface”, published in J. Phys. Chem. C 2016, 120, 26249-26258. DOI: 10.1021/acs.jpcc.6b07057
  13. Gavin M. Wiggins, Peter N. Ciesielski, and C. Stuart Daw. “Low-Order Modeling of Internal Heat Transfer in Biomass Particle Pyrolysis.” published in Energy & Fuels, 2016, 30, 4960-4969. DOI: 10.1021/acs.energyfuels.6b00554
  14. Griffin, MB; Ferguson GA; Ruddy, DA; Biddy, MJ; Beckham, GT; Schaidle, JA, “Role of the Support and Reaction Conditions on the Vapor-Phase Deoxygenation of m-Cresol over Pt/C and Pt/TiO2 Catalysts,” published in ACS Catalysis 2016, 6, 2715-2727. doi:10.1021/acscatal.5b02868
  15. Kim, S.; Evans, T. J.; Mukarakate, C.; Bu, L.; Beckham, G. T.; Nimlos, M. R.; Paton, R. S.; Robichaud, D., “Furan Production from Glycoaldehyde over HZSM-5”, Published in ACS Sustainable Chemistry and Engineering 2016, 4, 2615 – 2623. DOI: 10.1021/acssuschemeng.6b00101
  16. Kumbhani, S. R.; Cline, T. S.; Killian, M. C.; Clark, J. M.; Keeton, W. J.; Hansen, L. D.; Shirts, R. B.; Robichaud, D. J.; Hansen, J. C., “Erratum to “Water Vapor Enhancement of Rates of Peroxy Radical Reactions”, Published in International Journal of Chemical Kinetics 2016, 47, 395-409. DOI: 10.1002/kin.21002
  17. Kumbhani, S. R.; Cline, T. S.; Killian, M. C.; Clark, J.; Keeton, W.; Hansen, L. D.; Shirts, R. B.; Robichaud, D. J.; Hansen, J. C., “Response to the Commenton Paper Water vapor Enhancement of Rates of Peroxy Radical Reactions”, published in International Journal of Chemical Kinetics 2016, 48, 395. DOI 10.1002/kin.21001
  18. Schaidle, J. A.; Blackburn, J.; Farberow, C. A.; Nash, C.; Steirer, K. X.; Clark, J.; Robichaud, D. J.; Ruddy, D. A., “Experimental and Computational Investigation of Acetic Acid Deoxygenation over Oxophilic Molybdenum Carbide: Surface Chemistry and Active Site Identity”, Published in ACS Catalysis 2016, 6, 1181 – 1197. DOI: 10.1021/acscatal.5b01930
  19. Qingang Xiong, Jingchao Zhang, Fei Xu, Gavin Wiggins, and C. Stuart Daw. “Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds.” Journal of Analytical and Applied Pyrolysis, 2016, 117, 176-181. http://dx.doi.org/10.1016/j.jaap.2015.11.015
  20. Q .Xiong, F. Xu, E. Ramirez, S. Pannala, C.S. Daw, “Modeling the impact of bubbling bed hydrodynamics on tar yield and its fluctuations during biomass fast pyrolysis”, published in Fuel, 2016, 164, 11-17. http://dx.doi.org/10.1016/j.fuel.2015.09.074
  21. Robinson, A; Ferguson, GA; Gallagher, JR; Cheah, S; Beckham, GT; Schaidle, JA; Hensley, JE, Medlin, JW, “Enhanced Hydrodeoxygenation of m-Cresol over Bimetallic Pt–Mo Catalysts through an Oxophilic Metal-Induced Tautomerization Pathway,” published in ACS Catalysis 2016, 6, 4356-4368. doi: 10.1021/acscatal.6b01131
  22. Xu, M.; Mukarakate, C.; Robichaud, D. J.; Nimlos, M. R.; Richards, R. M.; Trewyn, B. G., “Elucidating Zeolite Deactivation Mechanisms During Biomass Catalytic Fast Pyrolysis from Model Reactions and Zeolite Syntheses”, Published in Topics in Catalysis 2016, 59, 73-85. DOI: 10.1007/s11244-015-0507-5
  23. Drouin, B. J.; Benner, D. C.; Brown, L. R.; Cich, M. J.; Crawford, T. J.; Devi, V. M.; Guillaume, A.; Hodges, J. T.; Mlawer, E. J.; Robichaud, D. J.; Oyafuso, F.; Payne, V. H.; Sung, K.; Wishnow, E. H.; Yu, S., “Multispectrum analysis of the oxygen A-band”, published in Journal of Quantitative Spectroscopy and Radiative Transfer 2017, 186, 118-138. http://dx.doi.org/10.1016/j.jqsrt.2016.03.037
  24. E. Ramirez, C.E.A. Finney, S. Pannala, C.S. Daw, J. Halow, Q. Xiong, “Computational study of the bubbling-to-slugging transition in a laboratory-scale fluidized bed”, published in Chem. Eng. J. (Amsterdam, Neth.), 2017, 308, 544-556. http://dx.doi.org/10.1016/j.cej.2016.08.113
  25. Foust, T.; Ziegler, J.; Pannala, S.; Ciesielski, P.; Nimlos, M.; Robichaud, D., “Predictive Model for Particle Residence Time Distributions in Riser Reactors, Part 1.: Model Development and Validation”, published in ACS Sustainable Chemistry & Engineering 2017. doi: 10.1021/acssuschemeng.6b02384
  26. Lintao Bu, Mark R. Nimlos, David J. Robichaud, Seonah Kim, “Diffusion of biomass pyrolysis products in H-ZSM-5 by molecular dynamics simulations”, published in  J. Phys. Chem. C, 2017, 121, 500-510. DOI: 10.1021/acs.jpcc.6b10871
  27. Mingxia Shou, Lei Cheng,  Bin Lu, Larry A. Curtiss, R. S. Assary, “Role of Ga sites on furan decarbonylation over Ga/ZSM-5 – A first-principle investigation, submitted to ACS Sustainable Chemistry and Engineering Jan 2017
  28. Pecha, M. B.; Garcia-Perez, M.; Foust, T. D.; Ciesielski, P. N., “Estimation of Heat Transfer Coefficients for Biomass Particles by Direct Numerical Simulation Using Microstructured Particle Models in the Laminar Regime”, published in ACS Sustainable Chemistry & Engineering 2017, 5, 1046-1053. DOI: 10.1021/acssuschemeng.6b02341
  29. Larissa Kunz, Ryan McDonough, Lintao Bu, Robin Cywar , Matthew Y. Yung, Gina Chupk, Cong Liu, Ryan Patalano, Kristiina Iisa, Mark R. Nimlos, Rajeev S. Assary, Larry A. Curtiss, Seonah Kim , David J. Robichaud, “Kinetic Determination of Alcohol Dehydration to Olefins over Zeolites”, 2017 submitted to Journal of Physical Chemistry
  30. Farberow, C. A.; Cheah, S.; Kim, S.; Miller, J. T.; Gallagher, J. R.; Hensley, J. E.; Schaidle, J. A.; Ruddy, D. Exploring low-temperature dehydrogenation at ionic Cu sites in beta zeolite to enable alkane recycle in dimethyl ether homologation. 2017 ACS Catalysis (submitted)

Presentations

  1. Robert Weber, “Modeling the Kinetics of Deactivation of Catalysts during the Upgrading of Bio-Oil” presented at the 4th International Workshop on Bioenergy and Biofuels.
  2. Mark Nimlos and Robert Weber, “Strike a happy medium: Identifying appropriate reaction conditions for upgrading bio-oil”, 249th ACS National Meeting, Denver, CO, COMP division.
  3. Yoon Y, RJ Rousseau, RS Weber, D Mei, and JA Lercher, “First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase”, 249th ACS National Meeting, Denver, CO, COMP division.
  4. Donghai Mei, Yeohoon Yoon, Roger Rousseau, Robert Weber, and Johannes Lercher.  “Aqueous phase phenol hydrogenation over metal catalysts,”  Abstract submitted to College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, China, 2015.
  5. Yeohoon Yoon, Roger Rousseau, Robert Weber, Donghai Mei, and Johannes Lercher, “Effects of Aqueous Phase Environment on Phenol Hydrogenation over Pt and Ni Catalysts,” NAM24, Pittsburgh, PA, June 2015.
  6. Robert Weber and Roger Rousseau, “Reactions in Complex Media”, 250th ACS National Meeting, Boston, August 2015
  7. Robert Weber, “Reactions in Complex Media”, Keynote Lecture to 18th Brazilian Congress on Catalysis. Porto Seguro, Brazil, September, 2015
  8. Yang-Gang Wang, David Cantu, Vanda Glezakou, Roger Rousseau,  “Classical, molecular-dynamic simulations on water/phenol speciation at the surface-liquid interface”, 251st ACS National Meeting, San Diego, CA, 12-16 March 2016. COMP 58.
  9. David Cantu, Yang Gang Wang, Yeohoon Yoon, Asanga Padmaperuma, Michael Lilga, Vanda Glezakou, Roger Rousseau, “Computational modeling of electrochemical bio-oil upgrading”, 251st ACS National Meeting, San Diego, CA, 12-16 March 2016. COMP 138.
  10. David C. Cantu, Yang-Gang Wang, Yeohoon Yoon, Vassiliki-Alexandra Glezakou, Roger Rousseau, Robert S. Weber, “Speciation at Liquid-Solid Interfaces in the Processing of Renewable Fuels” 251st ACS National Meeting, San Diego, CA, 12-16 March 2016. ENFL 373.
  11. Cantu D, Y Wang, Y Yoon, VA Glezakou, RJ Rousseau, and RS Weber.  “Modifying liquid-solid interfaces for the processing of renewable fuels.”  Presented by Robert S Weber at 252nd ACS National Meeting, PHILADELPHIA, Pennsylvania, on August 22, 2016.
  12. G. Wiggins, C. S. Daw, P. Ciesielski. “Modeling the Impact of Biomass Particle Size Distribution and Shape on Heating Behavior During Fast Pyrolysis”, Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products, Chapel Hill, NC, November 2, 2016.
  13. E. Ramirez, C. S. Daw, C. E. A. Finney, S. Pannala, J. Parks, “Computational study on biomass fast pyrolysis oil yield: effects of the bubbling-to-slugging transition in a laboratory-scale fluidized bed,” Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products, Chapel Hill, NC, November 2, 2016.
  14. E. Ramirez, C. S. Daw, C. E. A. Finney, S. Pannala, J. Halow, Q. Xiong, “Computational study of the bubbling-to-slugging transition in a laboratory-scale fluidized bed,” AIChE National Meeting, San Francisco, CA, November 16, 2016.
  15. G. Wiggins, C. S. Daw, E. Ramirez, “Modeling the Impact of Biomass Particle Residence Time on Fast Pyrolysis Yield and Composition,” AIChE National Meeting, San Francisco, CA, November 15, 2016.
  16. E. Ramirez, C. E.A. Finney, S. Pannala, C. S. Daw, J. Halow, Q. Xiong, “Computational study of the bubbling-to-slugging transition in a laboratory-scale fluidized bed”, NETL 2016 Workshop on Multiphase Flow Science, Morgantown, WV, August 9, 2016.
  17. E. Ramirez, C.E.A. Finney, C. S. Daw, J. Halow, “Optimizing fluidized bed hydrodynamics for biomass fast pyrolysis oil yield”, East Tennessee Collegiate Division Meeting of the Tennessee Academy of Science, Knoxville, TN, April 22, 2016.
  18. E. Ramirez, C.E.A. Finney, C. S. Daw, J. Halow, “Resolving hydrodynamic transitions in bubbling bed biomass pyrolysis reactors”, ORAU Annual Meeting on Application of Big Data Analytics, Oak Ridge, TN, March 9, 2016.
  19. Q. Xiong, C.S. Daw, and S. Pannala, “Coupling CFD and DAEM for simulating biomass fast pyrolysis in fluidized beds,” presentation, AIChE 2015 National Meeting, Salt Lake City, NV, November 9-13, 2015.
  20. E. Ramirez, C. S. Daw, S. Pannala, Q. Xiong, C.E.A. Finney, “Resolving hydrodynamic transitions in bubbling bed biomass pyrolysis reactors”, NETL 2015 Workshop on Multiphase Flow Science, Morgantown, WV, August 12, 2015.
  21. E. Ramirez, C. S. Daw, S. Pannala, Q. Xiong, C.E.A. Finney, “Resolving hydrodynamic transitions in bubbling bed biomass pyrolysis reactors”, ORAU 3rd Annual Faculty and Postgraduate Poster, Oak Ridge, TN, August 4, 2015.
  22. Cong Lu, Cheng Lei, Rajeev Assary, Larry Curtiss,  In silico zeolite catalyzed carbon-carbon coupling reactions for furan upgrading,  American Society Meeting, March 25, 205, Denver, CO.
  23. Cheng Lei, Larry A. Curtiss, Rajeev Assary, First-principles studies of furan upgrading by Ga/ZSM-5″ American Chemical Society Meeting, Aug16-20, 2015, Boston, MA
  24. Rajeev S. Assary, Larry A. Curtiss, Lei Cheng, Cong Liu, Modeling catalytic vapor phase upgrading using first principles”, American Chemical Society Meeting, Aug 21, 2016, Philadelphia
  25. Ferguson, GA; Vorotnikov, V; Wunder, N; Clark, J; Gruchalla, K; Bartholomew, T; Robichaud, D; Beckham, GT, “Multi-dimensional phase diagrams for the coadsorption of aromatic oxygenates and hydrogen on metallic surfaces,” ACS National Meeting, Philadelphia, PA; August 2016.
  26. Vorotnikov, V; Baddour, F; Griffin, MB; Habas, S; Ruddy, DA; Beckham, GT; Schaidle, JA, “Computational and experimental insights into the shape and faceting of Rh2P nanoparticles for biomass upgrading,” ACS National Meeting, Philadelphia, PA; August 2016.
  27. L. Bu, M.R. Nimlos, D.J. Robichaud, S. Kim. Diffusion of pyrolysis oxygenates in H-ZSM-5. The 252nd ACS National Meeting, August 23rd, 2016, Philadelphia, PA.
  28. Lintao Bu, Mark R. Nimlos, David J. Robichaud, and Seonah Kim.  Diffusion of Biomass Pyrolysis Products in H-ZSM-5 by Molecular Dynamics Simulations. J. Phys. Chem. C, 2017, 121, 500-510.
  29. Peter Ciesielski. Improving Biomass Conversion Processes through Advanced Imaging, Modeling, and Simulation. Workshop on Second Generation Bioethanol 2016, Brazilian Bioethanol Science and Technology Laboratory (CTBE), Campinas, Brazil. Dec 1st, 2016.