Source: https://dion.che.udel.edu/publications/2012-2/
Timestamp: 2019-04-22 00:21:24+00:00

Document:
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).

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