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Consortium for Computational Physics and Chemistry

A research collaboration of national laboratories for the U.S. DOE Bioenergy Technologies Office



News: Read how the CCPC has assisted Forest Concepts in characterizing feedstock products for pyrolysis yield.


Publications

  1. Bharadwaj VS, Pecha MB, Lebarbier Dagle V, Dagle RA, Ciesielski PN (2019). Multi-scale simulation of reaction, transport and deactivation in SBA-16 supported catalysts for the conversion of ethanol to butadiene. Submitted to Catalysis Today.
  2. Zhou M, Cheng L, Lu B, Curtiss LA, Assary RS (2019). Role of Ga sites on furan decarbonylation over Ga/ZSM-5 – A first-principle investigation. Submitted to Industrial & Engineering Chemistry Research.
  3. Pecha MB, Ramirez E, Wiggins GM, Carpenter D, Kappes B, Daw CS, Ciesielski PN (2018). Integrated particle- and reactor-scale simulation of pine pyrolysis in a fluidized bed. Energy and Fuels 32(10): 10683–10694. doi:10.1021/acs.energyfuels.8b02309.
  4. Gao X, Li T, Rogers WA (2018). Assessment of mesoscale solid stress in coarse-grid TFM simulation of Geldart A particles in all fluidization regimes. AIChE Journal 64(10): 3565–3581. doi:10.1002/aic.16341
  5. Ciesielski PN, Pecha MB, Bharadwaj VS, Mukarakate C, Leong GJ, Kappes B, Crowley MF, Kim S, Foust TD, Nimlos MR (2018). Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives. Wiley Interdisciplinary Reviews: Energy and Environment 7(4). doi:10.1002/wene.297
  6. Krishna SH, Assary RS, Rashke QA, Schmidt ZR, Curtiss LA, Dumesic JA, Huber GW (2018). Mechanistic insights into the hydrogenolysis of levoglucosanol over bifunctional platinum silica-alumina catalysts. ACS Catalysis 8(5): 3743–3753. doi:10.1021/acscatal.7b03764
  7. Gao X, Li T, Sarkar A, Lu L, Rogers WA (2018). Development and validation of an enhanced filtered drag model for simulating gas-solid fluidization of Geldart A particles in all flow regimes. Chemical Engineering Science 184: 33–51. doi:10.1016/j.ces.2018.03.038
  8. Bu L, Nimlos MR, Robichaud DJ, Kim S (2018). Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5. Catalysis Today 312: 73–81. doi:10.1016/j.cattod.2018.02.012
  9. Zhou M, Cheng L, Choi J-S, Lu B, Curtiss LA, Assary RS (2018). Ni-doping effects on oxygen removal from an orthorhombic Mo2C(001) surface: A density functional theory investigation. Journal of Physical Chemistry C 122(3): 1595–1603. doi:10.1021/acs.jpcc.7b09870
  10. Likith SRJ, Farberow CA, Manna S, Abdulslam A, Stevanović V, Ruddy DA, Schaidle JA, Robichaud DJ, Ciobanu CV (2018). Thermodynamic stability of molybdenum oxycarbides formed from orthorhombic Mo2C in oxygen-rich environments. Journal of Physical Chemistry C 122(2): 1223–1233. doi:10.1021/acs.jpcc.7b11110
  11. Knott BC, Nimlos CT, Robichaud DJ, Nimlos MR, Kim S, Gounder R (2018). Consideration of the aluminum distribution in zeolites in theoretical and experimental catalysis research. ACS Catalysis 8(2): 770–784. doi:10.1021/acscatal.7b03676
  12. Sutton JE, Wiggins GM, Daw CS (2018). Chemics-Reactors: A preliminary Python program for implementing network models of multiphase reactors. Oak Ridge National Laboratory Report ORNL/TM-2017/748.
  13. Iisa K, Watson MJ, ten Dam J, Dutta A, Baldwin RM, Mukarakate C, Kim S, Robichaud DJ, Nimlos MR (2018). Improving biomass pyrolysis economics by integrating vapor and liquid phase upgrading. Green Chemistry 20: 567–582. doi:10.1039/C7GC02947K
  14. Dellon LD, Sung C-Y, Robichaud DJ, Broadbelt LJ (2017). Group additivity determination for oxygenates, oxonium ions, and oxygen-containing carbenium ions. Industrial & Engineering Chemistry Research 56: 10259–10270. doi:10.1021/acs.iecr.7b02605
  15. Vardon DR, Settle AE, Vorotnikov V, Menart MJ, Eaton TR, Unocic KA, Steirer KX, Wood KN, Cleveland NS, Moyer KE, Michener WE, Beckham GT (2017). Ru-Sn/AC for the aqueous-phase reduction of succinic acid to 1,4-butanediol under continuous process conditions. ACS Catalysis 7(9): 6207–6219. doi:10.1021/acscatal.7b02015
  16. Thompson LC, Ciesielski PN, Jarvis MW, Mukarakate C, Nimlos MR, Donohoe BS (2017). Estimating the temperature experienced by biomass particles during fast pyrolysis using microscopic analysis of biochars. Energy & Fuels 31(8): 8193–8201. doi:10.1021/acs.energyfuels.7b00791
  17. Ciesielski PN, Wiggins GM, Daw CS, Jakes JE (2017). Simulating Biomass Fast Pyrolysis at the Single Particle Scale, Chapter 11 in Fast Pyrolysis of Biomass: Advances in Science and Technology, pp. 231–253. doi:10.1039/9781788010245-00231
  18. Farberow CA, Cheah S, Kim S, Miller JT, Gallagher JR, Hensley JE, Schaidle JA, Ruddy D (2017). Exploring low-temperature dehydrogenation at ionic Cu sites in beta zeolite to enable alkane recycle in dimethyl ether homologation. ACS Catalysis 7(5): 3662–3667. doi:10.1021/acscatal.6b03582.
  19. Xiong Q, Robichaud DJ (2017). Computational studies of pyrolysis and upgrading of bio-oils: Virtual Special Issue. ACS Sustainable Chemistry & Engineering 5: 2782–2782. doi:10.1021/acssuschemeng.7b00805
  20. Foust TD, Ziegler ZL, Pannala S, Ciesielski PN, Nimlos MR, Robichaud DJ (2017). Catalyst residence time distributions in riser reactors for catalytic fast pyrolysis. Part 2: Pilot-scale simulations and operational parameter study. ACS Sustainable Chemistry and Engineering 5(4): 2857–2866. doi:10.1021/acssuschemeng.6b02385
  21. Foust TD, Ziegler JL, Pannala S, Ciesielski PN, Nimlos MR, Robichaud DJ (2017). Predictive model for particle residence time distributions in riser reactors. Part 1: Model development and validation. ACS Sustainable Chemistry & Engineering 5(4): 2847–2856. doi:10.1021/acssuschemeng.6b02384.
  22. Kunz L, McDonough R, Bu L, Cywar R, Yung MY, Chupk G, Liu C, Patalano R, Iisa K, Nimlos MR, Assary RS, Curtiss LA, Kim S, Robichaud DJ (2017). Kinetic determination of alcohol dehydration to olefins over zeolites. Submitted to Journal of Physical Chemistry.
  23. Bu L, Nimlos MR, Robichaud DJ, Kim S (2017). Diffusion of biomass pyrolysis products in H-ZSM-5 by molecular dynamics simulations. Journal of Physical Chemistry C 121(1): 500–510. doi:10.1021/acs.jpcc.6b10871.
  24. Pecha MB, Garcia-Perez M, Foust TD, Ciesielski PN (2017). Estimation of heat transfer coefficients for biomass particles by direct numerical simulation using microstructured particle models in the laminar regime. ACS Sustainable Chemistry & Engineering 5(1): 1046–1053. doi:10.1021/acssuschemeng.6b02341.
  25. Ferguson GA, Vorotnikov V, Wunder N, Clark JM, Gruchalla K, Bartholomew T, Robichaud DJ, Beckham GT (2016). Ab initio surface phase diagrams for coadsorption of aromatics and hydrogen on the Pt(111) surface. Journal of Physical Chemistry C 120(46): 26249–26258. doi:10.1021/acs.jpcc.6b07057.
  26. Cantu DC, Wang Y-G, Yoon Y, Glezakou V-A, Rousseau R, Weber RS (2016). Heterogeneous catalysis in complex, condensed reaction media. Catalysis Today 289: 231–236. doi:10.1016/j.cattod.2016.08.025.
  27. Ramirez E, Finney CEA, Pannala S, Daw CS, Halow JS, Xiong Q (2017). Computational study of the bubbling-to-slugging transition in a laboratory-scale fluidized bed. Chemical Engineering Journal 308: 544–556. doi:10.1016/j.cej.2016.08.113
  28. Jakes JE, Arzola X, Bergman R, Ciesielski PN, Hunt CG, Rahbar N, Tshabalala M, Wiedenhoeft AC, Zelinka SL (2016). Not just lumber — Using wood in the sustainable future of materials, chemicals, and fuels. JOM 68: 2395. doi:10.1007/s11837-016-2026-7
  29. Buckingham GT, Porterfield JP, Kostko O, Troy TP, Ahmed M, Robichaud DJ, Nimlos MR, Daily JW, Ellison GB (2016). The thermal decomposition of the benzyl radical in a heated micro-reactor. II. Pyrolysis of the tropyl radical. Journal of Chemical Physics 145: 014305. doi:10.1063/1.4954895.
  30. Robinson A, Ferguson GA, Gallagher JR, Cheah S, Beckham GT, Schaidle JA, Hensley JE, Medlin JW (2016). Enhanced hydrodeoxygenation of m-cresol over bimetallic Pt–Mo catalysts through an oxophilic metal-induced tautomerization pathway. ACS Catalysis 6(7): 4356–4368. doi:10.1021/acscatal.6b01131.
  31. Wiggins GM, Ciesielski PN, Daw CS (2016). Low-order modeling of internal heat transfer in biomass particle pyrolysis. Energy & Fuels 30(6): 4960–4969. doi:10.1021/acs.energyfuels.6b00554.
  32. Kumbhani SR, Cline TS, Killian MC, Clark JM, Keeton WJ, Hansen LD, Shirts RB, Robichaud DJ, Hansen JC (2016). Erratum to “Water vapor enhancement of rates of peroxy radical reactions”. International Journal of Chemical Kinetics 48(7): 402–403. doi:10.1002/kin.21002.
  33. Kumbhani SR, Cline TS, Killian MC, Clark JM, Keeton WJ, Hansen LD, Shirts RB, Robichaud DJ, Hansen JC (2016). Response to the comment on paper “Water vapor enhancement of rates of peroxy radical reactions”, International Journal of Chemical Kinetics 48(7): 399–401. doi:10.1002/kin.21001.
  34. Drouin BJ, Benner DC, Brown LR, Cich MJ, Crawford TJ, Devi VM, Guillaume A, Hodges JT, Mlawer EJ, Robichaud DJ, Oyafuso F, Payne VH, Sung K, Wishnow EH, Yu S (2017). Multispectrum analysis of the oxygen A-band. Journal of Quantitative Spectroscopy and Radiative Transfer 186: 118–138. doi:10.1016/j.jqsrt.2016.03.037.
  35. Kim S, Evans TJ, Mukarakate C, Bu L, Beckham GT, Nimlos MR, Paton RS, Robichaud DJ (2016). Furan production from glycoaldehyde over HZSM-5. ACS Sustainable Chemistry and Engineering 4(5): 2615–2623. doi:10.1021/acssuschemeng.6b00101.
  36. Griffin MB, Ferguson GA, Ruddy DA, Biddy MJ, Beckham GT, Schaidle JA (2016). Role of the support and reaction conditions on the vapor-phase deoxygenation of m-cresol over Pt/C and Pt/TiO2 catalysts. Catalysis 6(4): 2715–2727. doi:10.1021/acscatal.5b02868.
  37. Daw CS, Wiggins GM, Xiong Q, Ramirez E (2016). Development of a low-order computational model for biomass fast pyrolysis: Accounting for particle residence time. Oak Ridge National Laboratory Report ORNL/TM-2016/69.
  38. Daw CS, Wiggins GM, Xiong Q, Ramirez E (2016). Development of a low-order computational model for biomass fast pyrolysis. Oak Ridge National Laboratory Report ORNL/TM-2015/703.
  39. Schaidle JA, Blackburn J, Farberow CA, Nash C, Steirer KX, Clark JM, Robichaud DJ, Ruddy DA (2016). Experimental and computational investigation of acetic acid deoxygenation over oxophilic molybdenum carbide: Surface chemistry and active site identity. ACS Catalysis 6(2): 1181–1197. doi:10.1021/acscatal.5b01930.
  40. Clark JM, Pilath HM, Mittal A, Michener WE, Robichaud DJ, Johnson DK (2016). Direct production of propene from the thermolysis of poly(β-hydroxybutyrate) (PHB). An experimental and DFT investigation. Journal of Physical Chemistry A 120(3): 332–345. doi:10.1021/acs.jpca.5b09246.
  41. Xiong Q, Zhang J, Xu F, Wiggins GM, Daw CS (2016). Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds. Journal of Analytical and Applied Pyrolysis 117: 176–181. doi:10.1016/j.jaap.2015.11.015.
  42. Ferguson GA, Cheng L, Bu L, Kim S, Robichaud DJ, Nimlos MR, Curtiss LA, Beckham GT (2015). Carbocation stability in H-ZSM5 at high temperature. Journal of Physical Chemistry A 119(46): 11397–11405. doi:10.1021/acs.jpca.5b07025.
  43. Xu M, Mukarakate C, Robichaud DJ, Nimlos MR, Richards RM, Trewyn BG (2016). Elucidating zeolite deactivation mechanisms during biomass catalytic fast pyrolysis from model reactions and zeolite syntheses. Topics in Catalysis 59(1): 73–85. doi:10.1007/s11244-015-0507-5.
  44. Xiong Q, Xu F, Ramirez E, Pannala S, Daw CS (2016). Modeling the impact of bubbling bed hydrodynamics on tar yield and its fluctuations during biomass fast pyrolysis. Fuel 164: 11–17. doi:10.1016/j.fuel.2015.09.074.
  45. Liu C, Evans TJ, Cheng L, Nimlos MR, Mukarakate C, Robichaud DJ, Assary RS, Curtiss LA (2015). Catalytic upgrading of biomass-derived compounds via C–C coupling reactions: Computational and experimental studies of acetaldehyde and furan reactions in HZSM-5. Journal of Physical Chemistry C 119(42): 24025–24035. doi:10.1021/acs.jpcc.5b08141.
  46. Kim S, Robichaud DJ, Beckham GT, Paton RS, Nimlos MR (2015). Ethanol dehydration in HZSM-5 studied by density functional theory: Evidence for a concerted process. Journal of Physical Chemistry A 119(15): 3604–3614. doi:10.1021/jp513024z.
  47. Schwenzer B, Cosimbescu L, Glezakou VA, Karkamkar AJ, Wang Z, Weber RS (2015). Use of solvatochromism to assay preferential solvation of a prototypic catalytic site. Topics in Catalysis 58(4-6): 258–270. doi:10.1007/s11244-015-0367-z
  48. Yang L, Tsilomelekis G, Caratzoulas S, Vlachos DG (2015). Mechanism of Brønsted acid-catalyzed glucose dehydration. ChemSusChem 8(8): 1334–1341. doi:10.1002/cssc.201403264.
  49. Clark JM, Nimlos MR, Robichaud DJ (2015). Biomolecular decomposition pathways for carboxylic acids of relevance to biofuels. Journal of Physical Chemistry A 119(3): 501–516. doi:10.1021/jp509285n.
  50. Weber RS, Olarte MV, Wang H (2015). Modeling the kinetics of deactivation of catalysts during the upgrading of bio-oil. Energy & Fuels 29(1): 273–277. doi:10.1021/ef502483t.
  51. Ciesielski PN, Crowley MF, Nimlos MR, Sanders AW, Wiggins GM, Robichaud DJ, Donohoe BS, Foust TD (2015). Biomass particle models with realistic morphology and resolved microstructure for simulations of intraparticle transport phenomena. Energy & Fuels 29(1): 242–254. doi:10.1021/ef502204v.
  52. Daw CS, Halow JS (2014). Random walk model for biomass particle mixing in bubbling fluidized beds. Industrial & Engineering Chemistry Research 53(41): 15836–15844. doi:10.1021/ie501343q
  53. Yoon Y, Rousseau R, Weber RS, Mei D, Lercher JA (2014). First-principles study of phenol hydrogenation on Pt and Ni catalysts in aqueous phase. Journal of the American Chemical Society 136(129): 10287–10298. doi:10.1021/ja501592y
  54. Liu C, Assary RS, Curtiss LA (2014). Investigation of thermochemistry associated with the carbon–carbon coupling reactions of furan and furfural using ab initio methods. Journal of Physical Chemistry A 118(25): 4392–4404. doi:10.1021/jp503702t
  55. Trendewicz A, Braun R, Dutta A, Ziegler JL (2014). One dimensional steady-state circulating fluidized-bed reactor model for biomass fast pyrolysis. Fuel 133: 253–262. doi:10.1016/j.fuel.2014.05.009 Corrigendum: doi:10.1016/j.fuel.2014.12.053

Presentations

  1. Parks JE, Assary RS, Curtiss LA, Rogers WA, Madhava S, Robichaud DA, Ciesielski PN, Rousseau R, Padmaperuma A (2019). The Consortium for Computational Physics and Chemistry: Addressing Bioenergy Challenges with Modeling and Teamwork. Dinner Meeting of the East Tennessee Chapters of the American Institute for Chemical Engineers and the American Chemical Society, Knoxville, Tennessee (January 17).
  2. Yuk SF, Lee MS, Zhang J, Akhade SA, Li Z, Padmaperuma AB, Glezakou V-A, Rousseau R (2019). Catalytic upgrading of ethanol over 2D-pillared MFI zeolite. Korea Institute of Science and Technology (Seoul, South Korea; January 4). Invited.
  3. Parks JE, Kim S, Ciesielski PN (2018). Consortium for Computational Physics and Chemistry. ChemCatBio Webinar Series (November 14).
  4. Gao X, Li T, Rogers WA (2018). Assessment of mesoscale solid stress in coarse grid TFM simulation of Geldart A particles in all fluidization regimes. American Institute of Chemical Engineers Annual Meeting (Pittsburgh, Pennsylvania USA; October 28 – November 2).
  5. Bharadwaj VS, Pecha MB, Starache A, Mukarakate C, Ciesielski PN (2018). Extracting transport independent kinetics for vapor phase upgrading of biomass pyrolysis vapors over H-ZSM-5. American Institute of Chemical Engineers Annual Meeting (Pittsburgh, Pennsylvania USA; October 28 – November 2).
  6. Ramirez E, Li T, Shahnam M, Daw CS (2018). Computational study on biomass fast pyrolysis: Hydrodynamic effects in a laboratory-scale fluidized bed. Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (TCS 2018) (Auburn, Alabama USA; October 8–10).
  7. Yuk SF, Lee MS, Zhang J, Li Z, Akhade SA, Glezakou VA, Rousseau R, Padmaperuma AB (2018). Theoretical insights into catalytic conversion of ethanol over 2D pillared MFI zeolite. Washington State University (Pullman, Washington USA; August 31). Invited.
  8. Vorotnikov V, Eaton T, Settle A, McKinney K, Wagner E, Yang C, Miller J, Beckham G, Vardon D (2018). Active surface and mechanism for propionic acid reduction over RuSn. 256th American Chemical Society National Meeting (Boston, Massachusetts USA; August 19–22).
  9. Vorotnikov V, Robinson A, Beckham GT (2018). Elucidating active VOx/TiO2 surfaces for lignin oxidation using model compounds. 256th American Chemical Society National Meeting (Boston, Massachusetts USA; August 19–22).
  10. Akhade SA, Dagle V, Dagle RA, Padmaperuma AB, Glezakou VA, and Rousseau R (2018). Elucidating the multi-functionality of Ag-ZrO2/SiO2 catalysts in the single-step thermal conversion of ethanol to butadiene. 256th American Chemical Society National Meeting (Boston, Massachusetts USA; August 19–22). Invited.
  11. Ciesielski PN, Jakes JE, Hunt CG, Crowley MF, Vermass J (2018). Quantifying diffusive transport in lignocellulose: Enabling technology for biomass utilization. USDA/DOE Collaboration Workshop, USDA Forest Products Lab (Madison, Wisconsin USA; July 18–19).
  12. Ciesielski PN (2018). Integrating advanced microscopy, structural modelling, and multiphysics simulation to understand transport phenomena and conversion processes in lignocellulosic biomass. Exploring Lignocellulosic Biomass (Reims, France; June 26–29).
  13. Ciesielski PN (2018). Biomass, bioenergy, and biomaterials: how Nature stores solar energy and how our society can use it sustainably. Gordon Research Conference on Physics Research Education (Smithfield, Rhode Island USA; June 10–15).
  14. Glezakou V-A (2018). Advancing SepCon through synergies with the Consortium for Computational Physics and Chemistry (CCPC). Oak Ridge National Laboratory (Oak Ridge, Tennessee USA; June 7). Invited.
  15. Wiggins GM, Finney CEA, Ramirez E, Daw CS, Sutton JE, Torres JE (2018). Combining high and low-order computational models to simulate biomass fast pyrolysis reactors. 8th World Congress on Particle Technology (Orlando, Florida USA; April 22–26).
  16. Gao X, Li T, Sarkar A, Lu L, Rogers WA (2018). Evaluation of drag models for gas-solid fluidization of Geldart A particles in all flow regimes. 8th World Congress on Particle Technology (Orlando, Florida USA; April 22–26).
  17. Gao X, Li X, Rogers WA, Panday R, Higham J, Breault G, Tucker J (2018). Computational fluid dynamic study of biomass vapor-phase upgrading process. 8th World Congress on Particle Technology (Orlando, Florida USA; April 22–26).
  18. Ramirez E, Li T, Shahnam M, Daw CS (2018). Computational study on biomass fast pyrolysis: Hydrodynamic effects on the performance of a laboratory scale fluidized bed reactor. 8th World Congress on Particle Technology (Orlando, Florida USA; April 22–26).
  19. Assary RS, Curtiss LA, Pahls D, Narayanan B (2018). Atomistic scale modeling for catalytic vapor phase upgrading of bio oil components. 255th American Chemical Society National Meeting (New Orleans, Louisiana USA; March 18–22).
  20. Vorotnikov V, Eaton T, Settle A, McKinney K, Wagner E, Yang C, Miller J, Beckham GT, Vardon D (2018). Understanding catalyst activity and durability through computational methods: The case of RuSn. 255th American Chemical Society National Meeting (New Orleans, Louisiana USA; March 18–22).
  21. Parks JE, Bharadwaj V, Pecha MB, Unocic K, Mukarakate C, Dagle R, Ciesielski PN (2018). Measurement and simulation of coking of catalyst particles in vapor phase upgrading. 255th American Chemical Society National Meeting (New Orleans, Louisiana USA; March 18–22).
  22. Gao X, Li T, Rogers WA, Smith K, Gaston K, Golubieski C (2018). Study of residence time distribution in a circulating fluidized bed reactor for biomass pyrolysis vapor upgrading. 255th American Chemical Society National Meeting (New Orleans, Louisiana USA; March 18–22).
  23. Ciesielski PN (2018). Improving biomass conversion processes through advanced imaging, modeling, and simulation. Vanderbilt University, Interdisciplinary Materials Science Invited Seminar (Nashville, Tennessee USA; February 19). (Invited)
  24. Gao X, Li T, Rogers WA (2017). Numerical investigation of solid residence time distribution in a circulating fluidized bed riser for catalytic upgrading of biomass pyrolysis vapors. American Institute of Chemical Engineers Annual Meeting (Minneapolis, Minnesota USA; October 29–November 3).
  25. Sutton JE, Torres JE, Finney CEA, Wiggins GM, Daw CS (2017). Low-order modeling of the vapor phase upgrading of fast pyrolysis bio-oil in a bubbling fluidized bed reactor. American Institute of Chemical Engineers Annual Meeting (Minneapolis, Minnesota USA; October 29 – November 3).
  26. Robichaud DJ (2017). Atomistic understanding of the role of gallium during catalytic fast pyrolysis over Ga-ZSM5. tcbiomass2017: International Conference on Thermochemical Biomass Conversion Science (Chicago, Illinois USA; September 18–21).
  27. Ramirez E, Li T, Bakshi A, Daw CS, Finney CEA (2017). Computational study on biomass fast pyrolysis oil yield, bubble effects in the bubbling-to-slugging transition in a laboratory-scale fluidized bed. tcbiomass2017: International Conference on Thermochemical Biomass Conversion Science (Chicago, Illinois USA; September 18–21).
  28. Sutton JE, Wiggins GM, Daw CS (2017). Low-order modeling of the vapor phase upgrading of fast pyrolysis bio-oil in a bubbling fluidized bed reactor. tcbiomass2017: International Conference on Thermochemical Biomass Conversion Science (Chicago, Illinois USA; September 18–21).
  29. Ciesielski PN (2017). Mesoscale modeling of fast pyrolysis, catalytic upgrading, and catalyst deactivation. tcbiomass2017: International Conference on Thermochemical Biomass Conversion Science (Chicago, Illinois USA; September 18–21).
  30. Pahls D, Assary RS, Curtiss LA (2017). Mo2C catalysts for the upgrading of furan in bio-oil for fuel applications. 254th American Chemical Society National Meeting (Washington, DC USA; August 17–24).
  31. Torres JE, Wiggins GM, Finney CEA (2017). Simulating biomass fast pyrolysis reactors by combining high and low-order computational models. NETL 2017 Workshop on Multiphase Flow Science (Morgantown, West Virginia USA; August 8–10).
  32. Ramirez E, Li T, Shahnam M, Daw CS, Finney CEA (2017). Computational study on biomass fast pyrolysis oil yield: Developing a predictive model which includes hydrodynamics of the bubbling-to-slugging transition in a laboratory-scale fluidized bed. NETL 2017 Workshop on Multiphase Flow Science (Morgantown, West Virginia USA; August 8–10).
  33. Robichaud DJ, Knott B, Kim S (2017). Investigating the active sites of extraframework metals in HZSM-5. 25th North American Catalysis Society Meeting (Denver, Colorado USA; June 4–9).
  34. Bu L, Knott B, Ciesielski PN, Nimlos MR, Robichaud DJ, Kim S (2017). Diffusion of biomass pyrolysis products in H-ZSM-5 by molecular dynamics simulations. 25th North American Catalysis Society Meeting (Denver, Colorado USA; June 4–9).
  35. Assary RS, Curtiss LA (2017). Catalytic vapor phase upgrading: Insights from first principles simulations. 25th North American Catalysis Society Meeting (Denver, Colorado USA; June 4–9).
  36. Cheah S, Farberow CA, Kim S, Miller JT, Gallagher JR, Hensley J, Schaidle JA, Ruddy D (2017). Low-temperature dehydrogenation at ionic Cu sites in beta zeolite. 25th North American Catalysis Society Meeting (Denver, Colorado USA; June 4–9).
  37. Xu M, Mukarakate C, Iisa K, Budhi S, Robichaud DJ, Nimlos MR, Trewyn B, Richards R (2017). Deactivation of multilayered MFI nanosheet zeolite during biomass upgrading. 25th North American Catalysis Society Meeting (Denver, Colorado USA; June 4–9).
  38. Computational Consortium for Physics and Chemistry. 2017 Project Peer Review, Bioenergy Technologies Office (Denver, Colorado USA; March 6–9).
  39. Ciesielski PN (2016). 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; December 1). Invited.
  40. Farberow CA, Nash C, Schaidle JA (2016). Mechanistic insights into carbon–oxygen bond-breaking on Mo2C catalysts: Ethanol dehydration. American Institute of Chemical Engineers Annual Meeting (San Francisco, California USA; November 13–18).
  41. Ramirez E, Daw CS, Finney CEA, Pannala S, Halow JS, Xiong Q (2016). Computational study of the bubbling-to-slugging transition in a laboratory-scale fluidized bed. American Institute of Chemical Engineers Annual Meeting (San Francisco, California USA; November 13–18).
  42. Wiggins GM, Ramirez E, Daw CS (2016). Modeling the impact of biomass particle residence time on fast pyrolysis yield and composition. American Institute of Chemical Engineers Annual Meeting (San Francisco, California USA; November 13–18).
  43. Ramirez E, Daw CS, Finney CEA, Pannala S, Parks JE (2016). Computational study on biomass fast pyrolysis oil yield: Effects of the bubbling-to-slugging transition in a laboratory-scale fluidized bed. TCS2016: Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (Chapel Hill, North Carolina USA; November 1–4).
  44. Ciesielski PN, Daw CS, Wiggins GM (2016). Modeling the impact of biomass particle size distribution and shape on heating behavior during fast pyrolysis. TCS2016: Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (Chapel Hill, North Carolina USA; November 1–4).
  45. Vorotnikov V, Baddour F, Griffin MB, Habas S, Ruddy DA, Beckham GT, Schaidle JA (2016). Computational and experimental insights into the shape and faceting of Rh2P nanoparticles for biomass upgrading. 252nd American Chemical Society Meeting (Philadelphia, Philadelphia USA; August 18–26).
  46. Bu L, Nimlos MR, Robichaud DJ, Kim S (2016). Diffusion of pyrolysis oxygenates in H-ZSM-5. 252nd American Chemical Society Meeting (Philadelphia, Philadelphia USA; August 18–26).
  47. Kim S, Farberow CA, Ruddy D, Cheah S, Hensley JE, Schaidle JA (2016). Dehydrogenation of isobutane over Cu/BEA catalysts. 252nd American Chemical Society Meeting (Philadelphia, Philadelphia USA; August 18–26).
  48. Vorotnikov V, Ferguson GA, Wunder N, Clark J, Gruchalla K, Bartholomew T, Robichaud DJ, Beckham GT (2016). Multi-dimensional phase diagrams for the coadsorption of aromatic oxygenates and hydrogen on metallic surfaces. 252nd American Chemical Society Meeting (Philadelphia, Philadelphia USA; August 18–26).
  49. Assary RS, Liu C, Cheng L, Curtiss LA (2016). Modeling catalytic vapor phase upgrading using first principles. 252nd American Chemical Society Meeting (Philadelphia, Philadelphia USA; August 18–26).
  50. Cantu D, Wang Y-G, Glezakou V-A, Rousseau RJ, Weber RS (2016). Modifying liquid-solid interfaces for the processing of renewable fuels. 252nd American Chemical Society Meeting (Philadelphia, Philadelphia USA; August 18–26).
  51. Ramirez E, Finney CEA, Pannala S, Daw CS, Halow JS, Xiong Q (2016). Computational study of the bubbling-to-slugging transition in a laboratory-scale fluidized bed. NETL 2016 Workshop on Multiphase Flow Science (Morgantown, West Virginia USA; August 9–10).
  52. Ciesielski PN, Crowley M, Donohoe BS, Himmel ME (2016). Mesoscale modeling of coupled transport phenomena and conversion kinetics in plant cell walls and biomass particles. 5th Pan-American Congress on Plants and BioEnergy (Santa Fe, New Mexico USA; Aug 4–7). Invited.
  53. Kim S (2016). Production of renewable fuels and chemicals from biomass through thermochemical and biochemical conversions. Seoul University (Seoul, South Korea; July 28).
  54. Ramirez E, Finney CEA, Daw CS, Halow JS (2016). Optimizing fluidized bed hydrodynamics for biomass fast pyrolysis oil yield. East Tennessee Collegiate Division Meeting of the Tennessee Academy of Science (April 22).
  55. Kim S, Kunz L, Cywar R, McDonough R, Bu L, Nimlos MR, Paton RS, Robichaud DJ (2016). Alcohol dehydration kinetics over various zeolites using experimental and theoretical methods for catalytic fast pyrolysis. 251st American Chemical Society National Meeting (San Diego, California USA; March 10–18). Invited.
  56. Cantu D, Wang Y-G, Yoon Y, Glezakou V-A, Rousseau R, Weber RS (2016). Speciation at liquid-solid interfaces in the processing of renewable fuels. 251st American Chemical Society National Meeting (San Diego, California USA; March 10–18).
  57. Cantu D, Wang Y-G, Yoon Y, Padmaperuma A, Lilga M, Glezakou V-A, Rousseau R (2016). Computational modeling of electrochemical bio-oil upgrading. 251st American Chemical Society National Meeting (San Diego, California USA; March 10–18).
  58. Wang Y-G, Cantu D, Glezakou V-A, Rousseau R (2016). Classical molecular-dynamic simulations on water/phenol speciation at the surface-liquid interface. 251st American Chemical Society National Meeting (San Diego, California USA; March 10–18).
  59. Robichaud DJ, Peterson B, Ziegler JL, Evans TJ, Jarvis MW, Mukarakate C, Cywar R, Nimlos MR (2015). Entrained flow reactor to minimize vapor:catalyst contact time for biomass pyrolysis American Institute of Chemical Engineers Annual Meeting (Salt Lake City, Utah USA; November 8–13).
  60. Robichaud DJ, Cywar R, Kim S, Bu L, Trewyn B, Xu M, Yung M, McDonough R, Nimlos MR (2015). Dehydration kinetics over metal-modified zeolites: Impact for biomass pyrolysis. American Institute of Chemical Engineers Annual Meeting (Salt Lake City, Utah USA; November 8–13).
  61. Xiong Q, Pannala S, Daw CS (2015). Incorporating intra-particle temperature gradient in DPM modeling of biomass fast pyrolysis. American Institute of Chemical Engineers Annual Meeting (Salt Lake City, Utah USA; November 8–13).
  62. Farberow CA, Kim S, Ruddy D, Cheah S, Hensley JE, Schaidle JA (2015). Dehydrogenation of isobutane on Cu/BEA catalysts American Institute of Chemical Engineers Annual Meeting (Salt Lake City, Utah USA; November 8–13).
  63. Xiong Q (2015). Modeling the impact of bubbling bed hydrodynamic oscillations on the yield of biomass fast pyrolysis oil. American Institute of Chemical Engineers Annual Meeting (Salt Lake City, Utah USA; November 8–13).
  64. Wiggins GM, Ciesielski PN, Daw CS (2015). Approximate particle-scale models for biomass fast pyrolysis. tcbiomass2015: International Conference on Thermochemical Biomass Conversion Science. (Chicago, Illinois USA; November 2&5).
  65. Robichaud DJ (2015). The Computational Pyrolysis Consortium: Working at the interface between theory and experiment. tcbiomass2015: International Conference on Thermochemical Biomass Conversion Science. (Chicago, Illinois USA; November 2&5).
  66. Kim S, Robichaud DJ, Mukarakate C, Bu L, Evans TJ, Beckham GT, Paton RS, Nimlos MR (2015). Theoretical and experimental investigations of dehydration reaction in vapor phase pyrolysis over zeolites and transition metal-exchanged zeolites. tcbiomass2015: International Conference on Thermochemical Biomass Conversion Science. (Chicago, Illinois USA; November 2&5).
  67. Kim S (2015). Green routes to renewable energy through thermochemical and biochemical conversions. Korean Society for Biotechnology and Bioengineering (KSBB) Fall Meeting and International Symposium (Incheon, South Korea; October 10–14).
  68. Ciesielski PN, Robichaud DJ, Donohoe BS, Nimlos MR (2015). Microscale simulations of catalyst deactivation during gas-phase upgrading of biomass pyrolysis vapors. Comsol Conference 2015 (Boston, Massachusetts USA; October 4–7).
  69. Lei C, Curtiss LA, Assary RS (2015). First-principles studies of furan upgrading by Ga/ZSM-5. 250th American Chemical Society National Meeting (Boston, Massachusetts USA; August 13–21).
  70. Kim S, Robichaud DJ, Mukarakate C, Evans TJ, Bu L, Xu M, Trewyn B, Paton RS, Nimlos MR (2015). Quantum mechanical study of furan formation over transition metals-exchanged zeolites. 250th American Chemical Society National Meeting (Boston, Massachusetts USA; August 13–21).
  71. Weber RS, Rousseau R (2015). Heterogeneous catalysis in complex, condensed reaction media. 250th American Chemical Society National Meeting (Boston, Massachusetts USA; August 13–21).
  72. Xiong Q, Ramirez E, Pannala S, Daw CS (2015). Modeling the impact of bubbling bed hydrodynamic oscillations on the yield and composition of biomass fast pyrolysis oil. NETL 2015 Workshop on Multiphase Flow Science (Morgantown, West Virginia USA; August 12–13).
  73. Ziegler JL (2015). 3-D multiphase gas/particle flow modeling for reactor-scale biomass conversion and upgrading simulations: Heat transfer, mixing, and basic deactivation modeling in fixed, bubbling, and fluidized bed reactors. NETL 2015 Workshop on Multiphase Flow Science (Morgantown, West Virginia USA; August 12–13).
  74. Ziegler JL (2015). 3D multiphase gas/particle flow modeling for reactor-scale biomass conversion and upgrading simulations: Heat transfer, mixing, and basic deactivation modeling in fixed, bubbling, and fluidized bed reactors. Rocky Mountain Fluids Mechanics Research Symposium 2015 (Boulder, Colorado USA; August 4).
  75. Mei D, Yoon Y, Rousseau R, Weber RS, Lercher JA (2015). Effects of aqueous phase environment on phenol hydrogenation over Pt and Ni catalysts. 24th North American Catalysis Society Meeting (Pittsburgh, Pennsylvania USA; June 14–19).
  76. Kim S, Robichaud DJ, Mukarakate C, Bu L, Evans TJ, Beckham G, Paton RS, Nimlos MR (2015). Mechanistic study of dehydration in HZSM-5 using density functional theory. 37th Symposium on Biotechnology for Fuels and Chemicals (San Diego, California USA; April 27–30).
  77. Pannala S, Ramirez E, Ziegler JL, Robichaud DJ, Nimlos MR, Foust TD, Das CS (2015). Multiscale/multiphysics modeling of biomass fast pyrolysis and vapor phase upgrading reactors. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  78. Ziegler JL, Pannala S, Foust TD, Nimlos MR, Robichaud DJ (2015). Reactor simulations for catalytic upgrading of pyrolysis vapors. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  79. Nimlos MR, Weber RS (2015). Strike a happy medium: Identifying appropriate reaction conditions for upgrading bio-oil. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  80. Vlachos DG (2015). Insights into the hydrodeoxygenation mechanisms for lignin upgrade. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26). Invited.
  81. Weber RS, Robichaud DJ, Assary RS (2015). Computational Pyrolysis & Upgrading of Bio-Oils. Session at 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  82. Kim S, Robichaud DJ, Mukarakate C, Bu L, Evans TJ, Beckham GT, Paton RS, Nimlos MR (2015), Mechanistic study of furan formation in HZSM-5 using quantum mechanical modeling. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  83. Liu C, Cheng L, Assary RS, Curtiss LA (2015). In silico zeolite catalyzed carbon-carbon coupling reactions for furan upgrading. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  84. Rousseau R, Mei D, Yoon Y, Weber RS, Lercher JA (2015). First-principles study of phenol hydrogenation on Pt and Ni cata-lysts in aqueous phase. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  85. Nimlos MR, Kim S, Bu L, Robichaud DJ, Beckham GT, Ferguson GA (2015). Modeling coupling reactions for upgrading biomass pyrolysis vapor. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26)
  86. Wiggins GM, Daw CS, Halow JS (2014). Low-order modeling of biomass particle mixing and reaction in a bubbling-bed fast pyrolysis reactor. American Institute of Chemical Engineers 2014 Annual Meeting (Atlanta, Georgia USA; November 16–21).
  87. Ramirez E, Daw CS, Pannala S, Halow JS, Finney CEA, Galvin J (2014). Computational analysis of biomass particles in a bubbling bed. 2014 American Institute of Chemical Engineers Annual Meeting (Atlanta, Georgia USA; November 16–21).
  88. Ciesielski PN, Crowley MF, Robichaud DJ, Sanders A, Donohoe BS, Nimlos MR, Foust TD (2014). 3D biomass particle models with realistic morphology and resolved microstructure for finite element simulations of intra-particle transport phenomena. Frontiers in Biorefining: 3rd International Conference on Chemicals and Products from Renewable Carbon (St Simons Island, Georgia USA; October 21–24).
  89. Weber RS (2014). Modeling the kinetics of deactivation of catalysts during the upgrading of bio-oil. International Workshop on Bioenergy and Environment (Tianjin, China; October 14–16). Invited.
  90. Ciesielski PN, Crowley MF, Thompson L, Donohoe BS, Robichaud DJ, Sanders A, Nimlos MR, Foust TD (2014). Simulations of heat and mass transport during biomass conversion processes using 3D biomass particle models with realistic morphology and resolved microstructure. Comsol Conference 2014 (Boston, Massachusetts USA; October 8).
  91. Ziegler JL, Pannala S, Robichaud DJ, Nimlos MR (2014). Using 3D simulation to calculate FCC catalyst residence time distributions in a pilot-scale, circulating riser reactor for pyrolysis vapor upgrading. TCS2014: Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (Denver, Colorado USA; September 2–5).
  92. Daw CS, Halow JS, Pannala E, Ramirez E, Wiggins GM (2014). Tracking of simulated biomass particles in bubbling fluidized beds. TCS2014: Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (Denver, Colorado USA; September 2–5).
  93. Daw CS, Wiggins GM, Ciesielski PN (2014). Particle-scale computational modeling of woody biomass pyrolysis. TCS2014: Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (Denver, Colorado USA; September 2–5).
  94. Ramirez E, Daw CS, Galvin J, Halow JS, Pannala S, Finney CEA (2014). Computational analysis of biomass particles in a bubbling bed. TCS2014: Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (Denver, Colorado USA; September 2–5).
  95. Ciesielski PN, Foust TD, Crowley MF, Donohoe BS, Robichaud DJ, Nimlos MR (2014). Simulations of microscale, intra-particle heat and mass transport during fast pyrolysis using biomass particle models with resolved microstructure. TCS2014: Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (Denver, Colorado USA; September 2–5).
  96. Ben X, Robichaud DJ, Nimlos MR, Mukarakate C, Beckham G, Ferguson G, Kim S (2014). Dehydration of ethanol on zeolite — a mechanistic study by isotopic tracing and in-situ NMR monitoring. 248th American Chemical Society National Meeting (San Francisco, California USA; August 10–14).
  97. Nimlos MR, Mukarakate C, Robichaud DJ, Jenkins R (2014). Selective hydrogenation of biomass pyrolysis vapors. 248th American Chemical Society National Meeting (San Francisco, California USA; August 10–14).
  98. Kim S, Bu L, Robichaud DJ, Nimlos MR, Beckham GT (2014). Density functional theory study of furan formation in H-ZSM-5. 248th American Chemical Society National Meeting (San Francisco, California USA; August 10–14).
  99. Ziegler JL, Pannala S, Grout RW, Robichaud DJ, Nimlos MR (2014). A study of resident time distributions in riser reactors for upgrading biomass pyrolysis vapors. 2014 NETL Workshop on Multiphase Flow Science (Morgantown, West Virginia USA; August 6–7).
  100. Daw CS, Pannala S, Ramirez E, Wiggins GM, Robichaud DJ, Ziegler JL (2014). Computational fluid dynamics modeling of catalytic bio-oil upgrading. Biomass 2014 (Washington DC USA; July 29–30).
  101. Ciesielski PN, Crowley MF, Robichaud DJ, Sanders A, Donohoe BS, Nimlos MR, Foust TD (2014). Biomass feedstock modeling: Simulations of intra-particle transport phenomena during biomass conversion processes using 3D particle models with resolved microstructure. Biomass 2014 (Washington DC USA; July 29–30).
  102. Ziegler JL, Pannala S, Grout RW, Robichaud DJ, Nimlos MR (2014). Effects on FCC catalyst residence time distributions through simulations of circulating reactors. American Institute of Chemical Engineers Spring Meeting and Global Congress on Process Safety (New Orleans, Louisiana USA; March 30 – April 3).
  103. Liu C, Assary RS, Curtiss LA (2014). Computational studies of C–C coupling to increase the carbon content of furans with zeolite catalysts. 247th American Chemical Society National Meeting (Dallas, Texas USA; March 16–20).
  104. Ciesielski PN, Grout R, Donohoe BS, Nimlos MR, Foust TD (2013). Construction of biomass particle models from microscopy data for simulation of transport phenomena with realistic system geometry. American Institute of Chemical Engineers Annual Meeting (San Francisco, California USA; November 3–8).
  105. Clark J, Nimlos MR, Robichaud DJ (2013). Comparison of uni-molecular and bi-molecular thermal decomposition pathways for carboxylic acids of relevance to biofuels. 247th American Chemical Society National Meeting (Dallas, Texas USA; March 16–20).
  106. Weber RS. Modeling the kinetics of deactivation of catalysts during the upgrading of bio-oil. 4th International Workshop on Bioenergy and Biofuels.

Links

chemcat

The CCPC is an enabling project in the ChemCatBio consortium

energynetwork

ChemCatBio is part of DOE’s Energy Materials Network

fcic

Feedstock-Conversion Interface Consortium

BioESep

Bioprocessing Separations Consortium

BETO
U.S. DOE Bioenergy Technologies Office

Billion Ton Report
2016 Billion-Ton Report: Advancing Domestic Resources for a Thriving Bioeconomy

NREL Thermal and Catalytic Process Development Unit
Home to thermochemical reactors and pilot plants that CCPC models

PNNL Bioproducts, Sciences, and Engineering Laboratory
Home to upgrading reactors and pilot plants that CCPC models

Open source code and tools

GitHub
Computational models and functions developed by consortium members.

Surface Phase Explorer
Create interactive and downloadable surface phase diagrams from ab initio data.