ccpclogo

Consortium for Computational Physics and Chemistry

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



Publications

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. 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.
  19. 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.
  20. 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.
  21. 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.
  22. 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.
  23. 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: 73–85. doi:10.1007/s11244-015-0507-5.
  24. 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.
  25. 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
  26. 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.
  27. 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.
  28. Shou M, Cheng L, Bu L, Curtiss LA, Assary RS (2017). Role of Ga sites on furan decarbonylation over Ga/ZSM-5 — A first-principle investigation. Submitted to ACS Sustainable Chemistry & Engineering.
  29. 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.
  30. 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.
  31. 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.
  32. 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
  33. 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.
  34. 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.

Presentations

  1. Weber RS. Modeling the kinetics of deactivation of catalysts during the upgrading of bio-oil. 4th International Workshop on Bioenergy and Biofuels.
  2. Daw CS, Wiggins GM, Ciesielski PN (2014). Particle-scale computational modeling of woody biomass pyrolysis. Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (TCS 2014) (Denver, Colorado USA; September 2–5).
  3. Daw CS, Halow JS, Pannala E, Ramirez E, Wiggins GM (2014). Tracking of simulated biomass particles in bubbling fluidized beds. Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (TCS 2014) (Denver, Colorado USA; September 2–5).
  4. 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).
  5. 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).
  6. 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).
  7. Yoon Y, Rousseau RJ, Weber RS, Mei D, Lercher JA (2015). First-principles study of phenol hydrogenation on Pt and Ni catalysts in aqueous phase. 249th American Chemical Society National Meeting (Denver, Colorado USA; March 22–26).
  8. 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).
  9. 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).
  10. Wiggins GM, Daw CS, Ciesielski PN (2015). Low-order particle-scale modeling for biomass fast pyrolysis. Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (TCS 2015) (Chicago, Illinois USA; November 2–5).
  11. 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).
  12. Ciesielski PN, Daw CS, Wiggins GM (2016). 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 (TCS 2016) (Chapel Hill, North Carolina USA; November 1–4).
  13. 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).
  14. 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).
  15. 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).
  16. 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. Symposium on Thermal and Catalytic Sciences for Biofuels and Biobased Products (TCS 2017) (Chicago, Illinois USA; September 19–21).
  17. 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).
  18. 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).
  19. 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).
  20. 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).
  21. 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).
  22. 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).
  23. 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).

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.