2005-2006

Publications

2005 – 2006

  • S. Caratzoulas, D. G. Vlachos and M. Tsapatsis, On the role of tetramethylammonium cation and effects of solvent dynamics on the stability of the cage-like silicates Si6O15-6 and Si8O20-8 in aqueous solution. A molecular dynamics study, Journal of American Chemical Society 128(2), 596-606 (2006).
  • S. Caratzoulas, D. G. Vlachos and M. Tsapatsis, Potential of mean force for tetramethylammonium binding to cage-like oligosilicates in aqueous solution, Journal of American Chemical Society 128(50), 16138-16147 (2006).
  • Chatterjee and D. G. Vlachos, Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures, Journal of Chemical Physics 124, 0641101-06411016 (2006).
  • Chatterjee and D. G. Vlachos, Temporal acceleration of spatially distributed kinetic Monte Carlo simulations, Journal of Computational Physics 211, 596–615 (2006).
  • J. A. Federici, D. G. Norton, T. Brüggemann, K. W. Voit, E. D. Wetzel and D. G. Vlachos, Catalytic microcombustors with integrated thermoelectric elements for portable power production, J. Power Sources 161, 1469-1478 (2006).
  • J. M. Fedeyko, D. G. Vlachos and R. F. Lobo, Understanding the Differences between Microporous and Mesoporous Synthesis through the Phase Behavior of Silica, Microporous and Mesoporous Materials 90(1-3), 102-111 (2006).
  • J. Ludwig, D. G. Vlachos, A. C. T. v. Duin and W. A. GoddardIII, Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using ReaxFF, Journal of Physical Chemistry B 110, 4274-4282 (2006).
  • K. Mayawala, D. G. Vlachos and J. S. Edwards, Spatial modeling of dimerization reaction dynamics in the plasma membrane: Monte Carlo vs. continuum differential equations, Biophys. Chem. 121, 194–208 (2006).
  • D. G. Norton, E. D. Wetzel and D. G. Vlachos, Thermal management in catalytic microreactors, Ind. Eng. Chem. Res. 45, 76-84 (2006).
  • L. J. Provis and D. G. Vlachos, Silica nanoparticle formation in the system TPAOH-TEOS-H2O: A population balance model, Journal of Physical Chemistry B 110(7), 3098-3108 (2006).
  • J. D. Rimer, J. M. Fedeyko, D. G. Vlachos and R. F. Lobo, Silica Self-Assembly and the Synthesis of Microporous and Mesoporous Silicates, Chem. Eur. J. 12, 2926-2934 (2006).
  • D. G. Vlachos, A. B. Mhadeshwar and N. Kaisare, Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing, Comput. Chem. Eng. 30, 1712-1724 (2006).
  • S. Caratzoulas, D. G. Vlachos and M. Tsapatsis, Molecular dynamics studies on the role of tetramethylammonium cations in the stability of the silica octamers Si8O20-8 in solution, Journal of Physical Chemistry B 109(20), 10429-10434 (2005).
  • Chatterjee, M. A. Katsoulakis and D. G. Vlachos, Spatially adaptive grand canonical ensemble Monte Carlo simulations, Phys. Rev. E 71(No. 026702), 1-6 (2005).
  • Chatterjee, K. Mayawala, J. S. Edwards and D. G. Vlachos, Time accelerated Monte Carlo simulations of biological networks using the binomial t-leap method, Bioinformatics 21(9), 2136-2137 (2005).
  • Chatterjee, D. G. Vlachos and M. Katsoulakis, Numerical assessment of theoretical error estimates in coarse-grained kinetic Monte Carlo simulations: Application to surface diffusion, Int. J. Multiscale Comp. Eng. 3, 59-70 (2005).
  • Chatterjee, D. G. Vlachos and M. A. Katsoulakis, Binomial distribution based t-leap accelerated stochastic simulation, Journal of Chemical Physics 122, 0241121-0241126 (2005).
  • S. R. Deshmukh and D. G. Vlachos, CFD simulations of coupled, counter-current combustor/reformer microdevices for hydrogen production, Ind. Eng. Chem. Res. 44(14), 4982-4992 (2005).
  • S. R. Deshmukh and D. G. Vlachos, Effect of flow configuration on the operation of coupled combustor/reformer microdevices for hydrogen production, Chemical Engineering Science 60(21), 5718-5728 (2005).
  • S. R. Deshmukh and D. G. Vlachos, Novel micromixers driven by flow instabilities: Application to post-reactors, AIChE Journal 51(12), 3193-3204 (2005).
  • J. M. Fedeyko, D. G. Vlachos and R. F. Lobo, Formation and Structure of Self-Assembled Silica Nanoparticles in Basic Solutions of Organic and Inorganic Cations, Langmuir 21, 5197-5206 (2005).
  • P. Liu, Y. Huang, Y. Zhang, M. J. Bonder, G. C. Hadjipanayis, D. Vlachos and S. R. Deshmukh, Magnetic and transport properties of Co nanoparticles embedded in a carbon matrix, Journal of Applied Physics 97(10 No. 10J303), 1-3 (2005).
  • K. Mayawala, D. G. Vlachos and B. J. Edwards, Heterogeneities in EGF receptor density at the cell surface can lead to concave up Scatchard plot of EGF binding, FEBS Letters 579, 3043-3047 (2005).
  • K. Mayawala, D. G. Vlachos and J. S. Edwards, Computational modeling reveals molecular details of epidermal growth factor binding, BMC Cell Biology 6(41), 1-11 (2005).
  • B. Mhadeshwar and D. G. Vlachos, Hierarchical multiscale mechanism development for methane partial oxidation and reforming, and for thermal decomposition of oxygenates on Rh, Journal of Physical Chemistry B 109, 16819-16835 (2005).
  • B. Mhadeshwar and D. G. Vlachos, Hierarchical, multiscale surface reaction mechanism development: CO and H2 oxidation, water-gas shift, and preferential oxidation of CO on Rh, Journal of Catalysis 234(1), 48-63 (2005).
  • B. Mhadeshwar and D. G. Vlachos, Is the water-gas shift reaction on Pt simple? Computer-aided microkinetic model reduction, lumped rate expression, and rate-determining step, Catalysis Today 105(1), 162-172 (2005).
  • B. Mhadeshwar and D. G. Vlachos, A thermodynamically consistent surface reaction mechanism for the CO oxidation on Pt, Combustion and Flame 142, 289–298 (2005).
  • D. G. Norton and D. G. Vlachos, Hydrogen assisted self-ignition of propane/air mixtures in catalytic microburners, Proc. Combust. Inst. 30, 2473-2480 (2005).
  • J. D. Rimer, R. F. Lobo and D. G. Vlachos, Physical Basis for the Formation and Stability of Silica Nanoparticles in Basic Solutions of Monovalent Cations, Langmuir 21, 8960-8971 (2005).
  • J. D. Rimer, D. G. Vlachos and R. F. Lobo, Evolution of Self-Assembled Silica-Tetrapropylammonium Nanoparticles at Elevated Temperatures, Journal of Physical Chemistry B 109(26), 12762-12771 (2005).
  • Samant and D. G. Vlachos, Overcoming stiffness in stochastic simulation stemming from partial equilibrium: A multiscale Monte Carlo algorithm, J. Chem. Phys. 123, 1441141-1441148 (2005).
  • M. A. Snyder, A. Chatterjee and D. G. Vlachos, Net-event kinetic Monte Carlo for overcoming stiffness in spatially homogeneous and distributed systems, Comput. Chem. Eng. 29(4), 701-712 (2005).
  • M. A. Snyder and D. G. Vlachos, Molecular sieve valves driven by adsorbate-adsorbate interactions: Hysteresis in permeation of microporous membranes, Journal of Chemical Physics 122, 204706-1-10 (2005).
  • M. A. Snyder and D. G. Vlachos, Molecular valves actuated by intermolecular forces, Physical Review E 71, Rapid Communications, (Selected also for the July 4, 2005 issue of Virtual J. Nanoscale Sci. Tech., http://www.vjnano.org), 060201 (2005).
  • M. A. Snyder and D. G. Vlachos, The role of molecular interactions and interfaces in diffusion: Permeation through single-crystal and polycrystalline microporous membranes, J. Chem. Phys. 123, 1847081-18470811; also in Nov. 21, 2005 issue of Virtual Journal of Nanoscale Science & Technology (2005).
  • M. A. Snyder and D. G. Vlachos, The role of molecular interactions and interfaces in diffusion: Transport diffusivity and evaluation of the Darken approximation, J. Chem. Phys. 123, 1847071-18470711 (2005).
  • D. G. Vlachos, A review of multiscale analysis: Examples from systems biology, materials engineering, and other fluid-surface interacting systems, Adv. Chem. Eng. 30, 1-61 (2005).