2011

Publications

2011

  • N. M. Abukhdeir and D. G. Vlachos, Nano-scale surface pattern evolution in heteroepitaxial bimetallic films, ACS Nano 5(9), 7168–7175 (2011).
  • N. M. Abukhdeir, D. G. Vlachos, M. Katsoulakis and M. Plexousakis, Long-time integration methods for mesoscopic models of pattern-forming systems, J. Comp. Phys. 230, 5704–5715 (2011).
  • K. Bijjula and D. G. Vlachos, Catalytic ignition and autothermal combustion of JP-8 over a Pt/γ-Al2O3 catalyst, Proc. Comb. Inst. 33, 1801–1807 (2011).
  • T. C. Brüggemann, D. G. Vlachos and F. J. Keil, Microkinetic Modeling of the Fast Selective Catalytic Reduction of Nitrogen Oxide with Ammonia on H-ZSM5 Based on First Principles, Journal of Catalysis 283(2), 178–191 (2011).
  • S. Caratzoulas, T. Courtney and D. G. Vlachos, Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water, J. Phys. Chem. A 115(32), 8816-8821 (2011).
  • S. Caratzoulas and D. G. Vlachos, Converting fructose to 5-hydroxymethylfurfural: A quantum mechanics/molecular mechanics study of the mechanism and energetics, Carbohyd. Res. 346, 664–672 (2011).
  • Y. Chen, M. Salciccioli and D. G. Vlachos, An efficient reaction pathway search method applied to the conversion of biomass derivatives on platinum, J. Phys. Chem. C 115(38), 18707-18720 (2011).
  • V. Choudhary, A. B. Pinar, S. I. Sandler, D. G. Vlachos and R. F. Lobo, Xylose Isomerization to Xylulose and its Dehydration to Furfural in Aqueous Media, ACS Cat. 1, 1724–1728 (2011).
  • J. A. Federici and D. G. Vlachos, Experimental studies on syngas catalytic combustion on Pt/Al2O3 in a microreactor, Combustion and Flame 158, 2540–2543 (2011).
  • D. Hansgen, D. G. Vlachos and J. G. Chen, Ammonia decomposition activity on monolayer Ni supported on Ru, Pt and WC substrates, Surface Science 605, 2055–2060 (2011).
  • D. A. Hansgen, L. M. Thomanek, J. G. Chen and D. G. Vlachos, Experimental and theoretical studies of ammonia decomposition activity on Fe-Pt, Co-Pt, and Cu-Pt bimetallic surfaces, J. Chem. Phys. 134(No. 184701), 1-7 (2011).
  • W. Hauptmann, M. Votsmeier, H. Vogel and D. G. Vlachos, Modeling the simultaneous oxidation of CO and H2 on Pt – Promoting effect of H2 on the CO-light-off Appl. Cat. A: General 397(1-2), 174–182 (2011).
  • W. W. Lonergan, T. Wang, D. G. Vlachos and J. G. Chen, Effect of Oxide Support Surface Area on Hydrogenation Activity: Pt/Ni Bimetallic Catalysts Supported on Low and High Surface Area Al2O3 and ZrO2, App. Cat. A: General 408, 87–95 (2011).
  • M. S. Mettler, G. D. Stefanidis and D. G. Vlachos, Enhancing Stability in Parallel Plate Microreactor Stacks for Syngas Production, Chemical Engineering Science 66, 1051–1059 (2011).
  • G. Mpourmpakis, M. Stamatakis, S. Herrmann, D. G. Vlachos and A. N. Andriotis, Predicting the Adsorption Behavior in Bulk from Metal Clusters, Chem. Phys. Letters 518, 99–103 (2011).
  • G. Mpourmpakis and D. G. Vlachos, Computational-based catalyst design for thermochemical transformations, MRS Bulletin 36, 211-215 (2011).
  • N. Nikbin, G. Mpourmpakis and D. G. Vlachos, A Combined DFT and Statistical Mechanics Study for the CO Oxidation on the Au10-1 cluster, J. Phys. Chem. C 115, 20192–20200 (2011).
  • M. Salciccioli, Y. Chen and D. G. Vlachos, Microkinetic modeling and reduced rate expressions of ethylene hydrogenation and ethane hydrogenolysis on platinum Ind. Eng. Chem. Res. 50, 28–40 (2011).
  • M. Salciccioli, M. Stamatakis, S. Caratzoulas and D. G. Vlachos, A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior, Chem. Eng. Sci. 66, 4319–4355 (2011).
  • M. Salciccioli and D. G. Vlachos, Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition, ACS Catal. 1(10), 1246-1256 (Correction – 01/25/12: Volume 2, Issue 2, Page 306; DOI: 10.1021/cs300016f) (2011).
  • M. Salciccioli, W. Yu, M. A. Barteau, J. G. Chen and D. G. Vlachos, Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments Journal of American Chemical Society 133(20), 7996-8004 (2011).
  • M. Stamatakis, Y. Chen and D. G. Vlachos, First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water-Gas Shift Reaction on Platinum Surfaces, Journal of Physical Chemistry C 115(50), 24750-24762 (2011).
  • M. Stamatakis and D. G. Vlachos, Equivalence of on-Lattice Stochastic Chemical Kinetics with the Well-Mixed Chemical Master Equation in the Limit of Fast Diffusion, Comput. Chem. Eng. 35(12), 2602-2610 (2011).
  • M. Stamatakis and D. G. Vlachos, A Graph-Theoretical Kinetic Monte Carlo Framework for on-Lattice Chemical Kinetics, Journal of Chemical Physics 134(No. 214115), 1-13 (2011).
  • Z. Ulissi, V. Prasad and D. G. Vlachos, Effect of multiscale model uncertainty on identification of optimal catalyst properties, Journal of Catalysis 281, 339–344 (2011).
  • R. Xiong, S. I. Sandler and D. G. Vlachos, Alcohol Adsorption onto Silicalite from Aqueous Solution, J. Phys. Chem. C 115(38), 18659-18669 (2011).
  • L. Yang, S. I. Sandler, D. G. Vlachos, C. Peng, H. Liu and Y. Hu, Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework, Ind. Eng. Chem. Res. 50, 14084-14089 (2011).