2009-2010

Publications

2009 – 2010

  • K. A. Al-Majnouni, N. D. Hould, W. W. Lonergan, D. G. Vlachos and R. F. Lobo, High Temperature Decomposition of Brønsted Acid Sites in Gallium-Substituted Zeolites, J. Phys. Chem. 114, 19395–19405 (2010).
  • Y. Chen and D. G. Vlachos, Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study, Journal of Physical Chemistry C 114, 4973–4982 (2010).
  • S. Collins, M. Stamatakis and D. G. Vlachos, Adaptive coarse-grained Monte Carlo simulation of heterogeneous plasma membranes, BMC Bioinformatics 11, 218:1-13 (2010).
  • Donazzi, M. Maestri, B. C. Michael, A. Beretta, P. Forzatti, G. Groppi, E. Tronconi, L. D. Schmidt and D. G. Vlachos, Microkinetic modeling of spatially resolved autothermal CH4 catalytic partial oxidation experiments over Rh-coated foams Journal of Catalysis 275, 270-279 (2010).
  • D. A. Hansgen, D. G. Vlachos and J. G. Chen, Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction, Nature Chem. 2(5), 484-489 (2010).
  • W. W. Lonergan, D. G. Vlachos and J. G. Chen, Correlating extent of Pt–Ni bond formation with low-temperature hydrogenation of benzene and 1,3-butadiene over supported Pt/Ni bimetallic catalysts, Journal of Catalysis 271, 239-250 (2010).
  • M. S. Mettler, G. D. Stefanidis and D. G. Vlachos, Scale out strategies for microchemical devices: Application to natural gas to syngas conversion, Ind. Eng. Chem. Res. 49, 10942–10955 (2010).
  • G. Mpourmpakis, A. N. Andriotis and D. G. Vlachos, Identification of Descriptors for the CO Interaction with Metal Nanoparticles, Nano Letters 10, 1041–1045 (2010).
  • G. Mpourmpakis, S. Caratzoulas and D. G. Vlachos, What Controls Au Nanoparticle Dispersity during Growth?, Nano Letters 10(9), 3408–3413 (2010).
  • V. Papavassiliou, P. Pacouloute, K. T. Wu, R. Drnevich, D. Vlachos, J. Hemmings and L. Bonnel, Catalytic Partial Oxidation Pilot Plant Study, Industrial & Engineering Chemistry Research 49(1), 94-103 (2010).
  • V. Prasad, A. M. Karim, Z. Ulissi, M. Zagrobelny and D. G. Vlachos, High throughput multiscale modeling for design of experiments, catalysts, and reactors: Application to hydrogen production from ammonia, Chemical Engineering Science 65, 240-246 (2010).
  • K. Radhakrishnan, A. Halasz, D. G. Vlachos and J. S. Edwards, Quantitative understanding of cell signaling: the importance of membrane organization, Current Opinion in Biotechnology 21(5), 677-682 (2010).
  • M. Salciccioli, Y. Chen and D. G. Vlachos, DFT derived group additivity and linear scaling methods for prediction of oxygenate stability on metal catalysts: Adsorption of open-ring alcohol and polyol dehydrogenation intermediates on Pt based metals, J. Phys. Chem. C 114 20155–20166 (2010).
  • G. D. Stefanidis and D. G. Vlachos, Intensification of steam reforming of natural gas: Choosing combustible fuel and reforming catalyst, Chemical Engineering Science 65 398-404 (2010).
  • D. G. Vlachos and S. Caratzoulas, The roles of catalysis and reaction engineering in overcoming the energy and the environment crisis, Chem. Eng. Sci. 65, 18–29, Invited as part of the plenary lecture (2010).
  • D. G. Vlachos, J. G. Chen, R. J. Gorte, G. W. Huber and M. Tsapatsis, Catalysis Center for Energy Innovation for Biomass Processing: Research Strategies and Goals, Cat. Letters 140, 77–84 (2010).
  • H. Y. Wang, M. Stamatakis, D. A. Hansgen, S. Caratzoulas and D. G. Vlachos, Understanding mixing of Ni and Pt in the Ni/Pt(111) bimetallic catalyst via molecular simulation and experiments, J. Chem. Phys. 133, 2245031-22450311 (2010).
  • M. N. Costa, K. Radhakrishnan, B. S. Wilson, D. G. Vlachos and J. S. Edwards, Coupled Stochastic Spatial and Non-Spatial Simulations of ErbB1 Signaling Pathways Demonstrate the Importance of Spatial Organization in Signal Transduction, PLoS One 4(7), e6319, pg. 1-9 (2009).
  • J. Federici, E. D. Wetzel, B. R. Geil and D. G. Vlachos, Single channel and heat recirculation catalytic microburners: An experimental and computational fluid dynamics study, Proceedings of the Combustion Institute 32(2), 3011–3018 (2009).
  • W. Hauptmann, M. Votsmeier, J. Gieshoff, D. G. Vlachos, A. Drochner and H. Vogel, A Fast Approach to Predictive Models: NO-Oxidation in Exhaust Gas Aftertreatment Systems, Top. Cat. 52(13-20), 1925-1928 (2009).
  • N. Kaisare, G. D. Stefanidis and D. G. Vlachos, Comparison of ignition strategies for catalytic microburners, Proceedings of the Combustion Institute 32(2), 3027–3034 (2009).
  • N. Kaisare, G. D. Stefanidis and D. G. Vlachos, Millisecond Production of Hydrogen from Alternative, High Hydrogen Density Fuels in a Cocurrent Multifunctional Microreactor, Industrial & Engineering Chemistry Research 48, 1749–1760 (2009).
  • M. Karim, V. Prasad, G. Mpourmpakis, W. W. Lonergan, A. I. Frenkel, J. G. Chen and D. G. Vlachos, Correlating Particle Size and Shape of Supported Ru/g-Al2O3 with NH3 Decomposition Activity, Journal of the American Chemical Society 131, 12230–12239 (2009).
  • M. Maestri, D. G. Vlachos, A. Beretta, P. Forzatti, G. Groppi and E. Tronconi, Dominant Reaction Pathways in the Catalytic Partial Oxidation of CH4 on Rh, Topics Catal. 52, 1983–1988 (2009).
  • M. Maestri, D. G. Vlachos, A. Beretta, G. Groppi and E. Tronconi, A C1 microkinetic model for methane conversion to syngas on Rh/Al2O3, AIChE Journal 55(4), 993-1008 (2009).
  • G. Mpourmpakis and D. G. Vlachos, The Effects of the MgO Support and Alkali Doping on the CO Interaction with Au, Journal of Physical Chemistry C 113, 7329–7335 (2009).
  • G. Mpourmpakis and D. G. Vlachos, Understanding metal nanoparticle growth by first principle methods, Physical Review Letters 102(No. 155505), 1-4 (2009).
  • V. Prasad, A. M. Karim, A. Arya and D. G. Vlachos, Assessment of overall rate expressions and multiscale, microkinetic model uniqueness via experimental data injection: Ammonia decomposition on Ru/g-Al2O3 for hydrogen production, Industrial & Engineering Chemistry Research 48, 5255-5265 (2009).
  • Scarpa, R. Pirone, G. Russo and D. G. Vlachos, Effect of heat recirculation on the self-sustained catalytic combustion of propane/air mixtures in a quartz reactor, Combustion and Flame 156, 947–953 (2009).
  • G. D. Stefanidis and D. G. Vlachos, Controlling homogeneous chemistry in homogeneous-heterogeneous reactors: Application to propane combustion, Industrial & Engineering Chemistry Research 48, 5962–5968 (2009).
  • G. D. Stefanidis and D. G. Vlachos, High vs. low temperature reforming for hydrogen production via microtechnology, Chem. Eng. Sci. 64 4856-4865 (2009).