2003-2004

Publications

2003 – 2004

  • G. Bonilla, I. Diaz, M. Tsapatsis, H.-K. Jeong, Y. Lee and D. G. Vlachos, Zeolite (MFI) crystal morphology control using organic structure-directing agents, Chem. Mater. 16, 5697-5705 (2004).
  • Chatterjee, M. A. Snyder and D. G. Vlachos, Mesoscopic modeling of chemical reactivity (invited), Chemical Engineering Science 59, 5559–5567 (2004).
  • Chatterjee, D. G. Vlachos and M. A. Katsoulakis, Spatially adaptive lattice coarse-grained Monte Carlo simulations for diffusion of interacting molecules, Journal of Chemical Physics 121(22), 11420-11431 (2004).
  • S. G. Davis, A. B. Mhadeshwar, D. G. Vlachos and H. Wang, A new approach to response surface development for detailed gas-phase and surface reaction kinetic model development and optimization, Int. J. Chem. Kinet. 36, 94-106 (2004).
  • S. R. Deshmukh, A. B. Mhadeshwar, M. I. Lebedeva and D. G. Vlachos, From density functional theory to microchemical device homogenization: Model prediction of hydrogen production for portable fuel cells, International Journal on Multiscale Computational Engineering 2(2), 221-238 (2004).
  • S. R. Deshmukh, A. B. Mhadeshwar and D. G. Vlachos, Microreactor modeling for hydrogen production from ammonia decomposition on ruthenium, Ind. Eng. Chem. Res. 43, 2986-2999 (2004).
  • Diaz, G. Bonilla, Z. Lai, O. Terasaki, D. G. Vlachos and M. Tsapatsis, Silicalite-1 crystals with modified morphology: HRTEM imaging and synthesis of b-oriented films, Stud. Surf. Sci. Cat. 154, 1160-1167 (2004).
  • J. M. Fedeyko, J. D. Rimer, R. F. Lobo and D. G. Vlachos, Spontaneous formation of silica nanoparticles in basic solutions of small tetraalkylammonium cations, Journal of Physical Chemistry B 108, 12271-12275 (2004).
  • J. M. Fedeyko, K. Sawant, D. Kragten, D. G. Vlachos and R. F. Lobo, The Structure of Subcolloidal Zeolite Nanoparticle Precursors, Stud. Surf. Sci. Cat. 154, 1267-1273 (2004).
  • M. Gummalla, M. Tsapatsis, J. J. Watkins and D. G. Vlachos, Multiscale hybrid modeling of film deposition within porous substrates, AIChE Journal 50(3), 684-695 (2004).
  • M. I. Lebedeva, D. G. Vlachos and M. Tsapatsis, Bifurcation analysis of Liesegang ring pattern formation, Physical Review Letters 92(8), 0883011-0883014 (2004).
  • M. I. Lebedeva, D. G. Vlachos and M. Tsapatsis, Pattern formation in porous media via the Liesegang ring mechanism, Ind. Eng. Chem. Res. 43, 3073-3084 (2004).
  • J. Ludwig and D. G. Vlachos, First principles modeling of dissociative adsorption at crystal surfaces: Hydrogen on Pt(111), Mol. Sim. 30(11-12), 765-771 (2004).
  • B. Mhadeshwar, J. R. Kitchin, M. A. Barteau and D. G. Vlachos, The role of adsorbate-adsorbate interactions in the rate controlling step and most abundant reaction intermediate of NH3 decomposition on Ru, Cat. Letters 96(1-2), 13-22 (2004).
  • B. Mhadeshwar and D. G. Vlachos, Microkinetic modeling for water-promoted CO oxidation, water-gas shift, and preferential oxidation of CO on Pt, Journal of Physical Chemistry B 108, 15246-15258 (2004).
  • D. G. Norton and D. G. Vlachos, A CFD study for propane/air microflame stability, Combustion and Flame 138, 97–107 (2004).
  • D. G. Norton, E. D. Wetzel and D. G. Vlachos, Fabrication of single-channel catalytic microburners: Effect of confinement on the oxidation of hydrogen/air mixtures, Ind. Eng. Chem. Res. 43(16), 4833-4840 (2004).
  • M. A. Snyder, Z. Lai, M. Tsapatsis and D. G. Vlachos, Combining simultaneous reflectance and fluorescence imaging with SEM for conclusive identification of polycrystalline features of MFI membranes, Microporous and Mesoporous Materials 76(1-3), 29-33 (2004).
  • M. A. Snyder and D. G. Vlachos, Development of thermodynamically consistent, experiment-based molecular models of diffusion through thin microporous membranes, Studies in Surface Science and Catalysis 154(Part A-C), 2062-2069 (2004).
  • M. A. Snyder and D. G. Vlachos, Rational, hierarchical parameterization of complex zeolite-guest molecular models, Mol. Sim. 30(9), 561-577 (2004).
  • P. Aghalayam, Y. K. Park, N. E. Fernandes, V. Papavassiliou, A. B. Mhadeshwar and D. G. Vlachos, A C1 mechanism for methane oxidation on platinum, Journal of Catalysis 213, 23-38 (2003).
  • M. Bhattacharya, D. G. Vlachos and M. Tsapatsis, Periodic patterning in materials deposition by self-regulating diffusion-reaction processes, Appl. Phys. Letters 82(19), 3357-3359 (2003).
  • M. Gummalla, M. Tsapatsis, J. J. Watkins and D. G. Vlachos, The roles of transients and nucleation in film deposition within a support, Ind. Eng. Chem. Res. 42, 1321-1328 (2003).
  • M. Katsoulakis, A. J. Majda and D. G. Vlachos, Coarse-grained stochastic processes for microscopic lattice systems, Proc. Natl. Acad. Sci. 100(3), 782-787 (2003).
  • M. A. Katsoulakis, A. J. Majda and D. G. Vlachos, Coarse-grained stochastic processes and Monte Carlo simulations in lattice systems, J. Comp. Phys. 186, 250-278 (2003).
  • M. A. Katsoulakis and D. G. Vlachos, Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles, J. Chem. Phys. 119(18), 9412-9428 (2003).
  • D. D. Kragten, J. M. Fedeyko, K. R. Sawant, J. D. Rimer, D. G. Vlachos, R. F. Lobo and M. Tsapatsis, The structure of the silica phase extracted from silica/TPAOH solutions containing nanoparticles, Journal of Physical Chemistry B 107, 10006-10016 (2003).
  • Z. Lai, G. Bonilla, I. Diaz-Carretero, K. Sujaoti, M. A. Amat, E. Kokkoli, O. Terasaki, R. W. Thompson, M. Tsapatsis and D. G. Vlachos, Microstructural optimization of a zeolite membrane for organic vapor separation, Science 300, 456-460 (2003).
  • B. Mhadeshwar, P. Aghalayam, V. Papavassiliou and D. G. Vlachos, Surface reaction mechanism development for platinum catalyzed oxidation of methane, Proc. Combust. Inst. 29, 997-1004 (2003).
  • B. Mhadeshwar, H. Wang and D. G. Vlachos, Thermodynamic consistency in microkinetic development of surface reaction mechanisms, Journal of Physical Chemistry B 107, 12721-12733 (2003).
  • V. Nikolakis, M. Tsapatsis and D. G. Vlachos, Physicochemical characterization of silicalite-1 surface and its implications on crystal growth, Langmuir 19, 4619-4626 (2003).
  • D. G. Norton and D. G. Vlachos, Combustion characteristics and flame stability at the microscale: A CFD study of premixed methane/air mixtures, Chemical Engineering Science 58, 4871-4882 (2003).
  • S. Raimondeau, P. Aghalayam, A. B. Mhadeshwar and D. G. Vlachos, Parameter optimization in molecular models: Application to surface kinetics, Ind. Eng. Chem. Res. 42, 1174-1183 (2003).
  • S. Raimondeau, D. G. Norton, D. G. Vlachos and R. I. Masel, Modeling of high temperature microburners, Proc. Combust. Inst. 29, 901-907 (2003).
  • S. Raimondeau and D. G. Vlachos, Front propagation at low temperatures and multiscale modeling for the catalytic combustion of H2 on Pt, Chemical Engineering Science 58, 657-663 (2003).
  • M. A. Snyder, D. G. Vlachos and M. A. Katsoulakis, Mesoscopic modeling of transport and reaction in microporous crystalline membranes, Chemical Engineering Science 58, 895-901 (2003).