2012

Publications

2012

  • C. Bramsiepe, S. Sievers, T. Seifert, G. D. Stefanidis, D. G. Vlachos, H. Schnitzer, B. Muster, C. Brunner, J. P. M. Sanders, M. E. Bruins and G. Schembecker, Low-cost small scale processing technologies for production applications in various environments—Mass produced factories, Chem. Eng. Processing: Process Intensification 51, 32– 52 (2012).
  • R. C. Catapan, A. A. M. Oliveira, Y. Chen and D. G. Vlachos, DFT Study of the Water-Gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces, J. Phys. Chem. C 116(38), 20281–20291 (2012).
  • Y. Chen and D. G. Vlachos, Density Functional Theory Study of Methane Oxidation and Reforming on Pt(111) and Pt(211), Ind. Eng. Chem. Res. 51(38), 12244-12252 (2012).
  • V. Choudhary, R. Burnett, D. G. Vlachos and S. I. Sandler, Dehydration of Glucose to 5-(Hydroxymethyl)furfural and Anhydroglucose: Thermodynamic Insights, J. Phys. Chem. C 116, 5116-5120 (2012).
  • V. Choudhary, S. I. Sandler and D. G. Vlachos, Conversion of Xylose to Furfural using Lewis and Brønsted Acid Catalysts in Aqueous Media, ACS Catal. 2(9), 2022−2028 (2012).
  • M. A. Christiansen and D. G. Vlachos, Microkinetic modeling of Pt-catalyzed ethylene glycol steam reforming, App. Cat. A: General 431–432, 18–24 (2012).
  • T. D. Courtney, V. Nikolakis, G. Mpourmpakis, J. G. Chen and D. G. Vlachos, Liquid-Phase Dehydration of Propylene Glycol Using Solid-Acid Catalysts, Appl. Catal. A: General 449, 59-68 (2012).
  • N. Guo, S. Caratzoulas, D. J. Doren, S. I. Sandler and D. G. Vlachos, A Perspective on the Modeling of Biomass Processing, Energy Environ. Sci. 5, 6703-6716 (2012).
  • Y. Huang, F. Deng, C. Ni, J. G. Chen and D. G. Vlachos, Synthesis of Mesoporous Silica Nanobamboo with Highly Dispersed Tungsten Carbide Nanoparticles, Dalton Trans. 41, 6914-6918 (2012).
  • Y. Huang, D. G. Vlachos and J. G. Chen, Synthesis of rigid and stable large-inner-diameter multiwalled carbon nanotubes, RSC Advances 2, 2685-2687 (2012).
  • N. Kaisare and D. G. Vlachos, A review on microcombustion: Fundamentals, devices and applications, Prog. Energy Comb. Sci. 38(3), 321-359 (2012).
  • E. Kalligiannaki, M. Katsoulakis, P. Plechac and D. G. Vlachos, Multilevel coarse graining and nano-pattern discovery in many particle stochastic systems, J. Comp. Phys. 231(6), 2599-2620 (2012).
  • J. S. Kruger, V. Nikolakis and D. G. Vlachos, Carbohydrate dehydration using porous catalysts, Current Opinion Chem. Eng. 1(3), 312–320 (2012).
  • J. McGill, B. Ogunnaike and D. G. Vlachos, Efficient gradient estimation using finite differencing and likelihood ratios for kinetic Monte Carlo simulations, J. Comp. Phys. 231, 7170–7186 (2012).
  • J. R. McManus, M. Salciccioli, W. T. Yu, D. G. Vlachos, J. G. G. Chen and J. M. Vohs, Correlating the Surface Chemistry of C-2 and C-3 Aldoses with a C-6 Sugar: Reaction of Glucose, Glyceraldehyde, and Glycolaldehyde on Pd(111), J. Phys. Chem. C 116(35), 18891-18898 (2012).
  • J. R. McManus, W. Yu, M. Salciccioli, D. G. Vlachos, J. G. Chen and J. M. Vohs, Biomass-derived oxygenate reforming on Pt(111): A demonstration of surface science using D-glucose and its model surrogate glycolaldehyde, Surf. Sci. 606(23-24), L91–L94 (2012).
  • M. S. Mettler, S. H. Mushrif, A. D. Paulsen, A. D. Javadekar, D. G. Vlachos and P. J. Dauenhauer, Revealing pyrolysis chemistry for biofuels production: Conversion of cellulose to furans and small oxygenates, Energy Environ. Sci. 5(1), 5414-5424 (2012).
  • M. S. Mettler, A. D. Paulsen, D. G. Vlachos and P. J. Dauenhauer, The chain length effect in pyrolysis: bridging the gap between glucose and cellulose, Green Chemistry 14(5), 1284-1288 (2012).
  • M. S. Mettler, A. D. Paulsen, D. G. Vlachos and P. J. Dauenhauer, Pyrolytic conversion of cellulose to fuels: levoglucosan deoxygenation via elimination and cyclization within molten biomass, Energy & Environmental Science 5(7), 7864-7868 (2012).
  • M. S. Mettler, D. G. Vlachos and P. J. Dauenhauer, Top ten fundamental challenges of biomass pyrolysis for biofuels, Energy & Environmental Science 5(7), 7797-7809 (2012).
  • S. H. Mushrif, S. Caratzoulas and D. G. Vlachos, Understanding solvent effects in the selective conversion of fructose to 5-hydroxymethyl-furfural: A molecular dynamics investigation, Phys. Chem. Chem. Phys. 14(8), 2637–2644 (2012).
  • N. Nikbin, S. Caratzoulas and D. G. Vlachos, A First Principles-Based Microkinetic Model for the Conversion of Fructose to 5-Hydroxymethylfurfural, ChemCatChem 4(4), 504-511 (2012).
  • V. Nikolakis, S. H. Mushrif, B. Herbert, K. S. Booksh and D. G. Vlachos, Fructose-Water-Dimethylsulfoxide Interactions by Vibrational Spectroscopy and Molecular Dynamics Simulations, J. Phys. Chem. B 116(36), 11274–11283 (2012).
  • N. R. Peela, I. C. Lee and D. G. Vlachos, Design and Fabrication of a High-Throughput Microreactor and Its Evaluation for Highly Exothermic Reactions, Ind. Eng. Chem. Res. 51(50), 16270-16277 (2012).
  • S. Roy, G. Mpourmpakis, D.-Y. Hong, D. G. Vlachos, A. Bhan and R. J. Gorte, Mechanistic Study of Alcohol Dehydration on γ-Al2O3, ACS Catal. 2(9), 1846–1853 (2012).
  • M. Salciccioli, S. M. Edie and D. G. Vlachos, Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-Based Group Additivity Methods, J. Phys. Chem. C 116(2), 1873–1886 (2012).
  • M. Salciccioli and D. G. Vlachos, Kinetic modeling of Pt-catalyzed glycolaldehyde decomposition to syngas, J. Phys. Chem. A 116(18), 4621-4628 (2012).
  • M. Stamatakis, M. Christiansen, G. Mpourmpakis and D. G. Vlachos, Multiscale Modeling Reveals Poisoning Mechanisms on MgO-supported Au Catalysts in CO Oxidation, Nano Letters 12, 3621−3626 (2012).
  • M. Stamatakis and D. G. Vlachos, Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers, ACS Catal. 2(12), 2648-2663 (2012).
  • J. E. Sutton and D. G. Vlachos, A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies, ACS Catal. 2(8), 1624-1634 (2012).
  • S. Tupy, A. M. Karim, C. Bagia, W. Deng, Y. Huang, D. G. Vlachos and J. G. Chen, Correlating ethylene glycol reforming activity with in-situ EXAFS detection of Ni segregation in supported NiPt bimetallic catalysts, ACS Catal. 2, 2290–2296 (2012).
  • D. G. Vlachos, Multiscale Modeling for Emergent Behavior, Complexity, and Combinatorial Explosion, Perspective: AIChE 2011 R. H. Wilhelm Award in Chemical Reaction Engineering, AIChE J. 58(5), 1314-1325 (2012).
  • V. Vorotnikov, G. Mpourmpakis and D. G. Vlachos, A DFT study of furfural conversion to furan, furfuryl alcohol, and 2-methylfuran on Pd(111), ACS Catal. 2, 2496-2504 (2012).
  • C. L. Williams, C. C. Chang, P. Do, N. Nikbin, S. Caratzoulas, D. G. Vlachos, R. F. Lobo, W. Fan and P. J. Dauenhauer, Cycloaddition of Biomass-Derived Furans for Catalytic Production of Renewable p-Xylene, ACS Catal. 2(6), 935-939 (2012).
  • R. Xiong, S. I. Sandler and D. G. Vlachos, Molecular Screening of Alcohol and Polyol Adsorption onto MFI-type Zeolites, Langmuir 28, 4491-4499 (2012).