2007-2008

Publications

2007 – 2008

  • S. Caratzoulas and D. G. Vlachos, Molecular dynamics study on the stabilization of the silica hexamer Si6O6−15 in aqueous and methanolic solutions, Journal of Physical Chemistry B 112(1), 7-10 (2008).
  • S. Collins, A. Chatterjee and D. G. Vlachos, Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level, Journal of Chemical Physics 129(No. 184101), 1-15 (2008).
  • J. Federici and D. G. Vlachos, A computational fluid dynamics study of propane/air microflame stability in a heat recirculation reactor, Combustion and Flame 153, 258–269 (2008).
  • M.-Y. Hsieh, S. Yang, M. A. Raymond-Stinz, S. Steinberg, D. G. Vlachos, W. Shu, B. Wilson and J. S. Edwards, Stochastic simulations of ErbB homo and heterodimerisation: Potential impacts of receptor conformational state and spatial segregation, IET Systems Biology 2(5), 256-272 (2008).
  • N. S. Kaisare, S. R. Deshmukh and D. G. Vlachos, Stability and performance of catalytic microreactors: Simulations of propane catalytic combustion on Pt, Chemical Engineering Science 63(4), 1098–1116 (2008).
  • M. Karim, J. Federici and D. G. Vlachos, Portable power production from methanol in an integrated thermoelectric/microreactor system, Journal of Power Sources 179, 113–120 (2008).
  • J. Ludwig and D. G. Vlachos, Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface, Journal of Chemical Physics 128(No. 154708), 1-11 (2008).
  • M. Maestri, T. Faravelli, G. Groppi, E. Tronconi and D. G. Vlachos, Two-dimensional detailed modeling of fuel-rich H2 combustion over Rh/Al2O3 catalyst, Chemical Engineering Science 63(10), 2657–2669 (2008).
  • M. Maestri, D. G. Vlachos, A. Beretta, G. Groppi and E. Tronconi, Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models, Journal of Catalysis 259, 211–222 (2008).
  • G. Mpourmpakis and D. G. Vlachos, Insights into the early stages of metal nanoparticle formation via first-principle calculations: The roles of citrate and water, Langmuir 24(14), 7465-7473 (2008).
  • A.-M. S. Niehaus, D. G. Vlachos, J. S. Edwards, P. Plechac and R. Tribe, Microscopic Simulation of Epidermal Growth Factor Receptor Diffusion on Corralled Membrane Surfaces, Biophys. J. 94(5), 1551-1564 (2008).
  • V. Prasad and D. G. Vlachos, Multiscale model and informatics based optimal design of experiments: Application to the catalytic decomposition of ammonia on ruthenium, Industrial & Engineering Chemistry Research 47, 6555–6567 (2008).
  • L. J. Provis, J. D. Gehman, C. E. White and D. G. Vlachos, Modeling silica nanoparticle dissolution in TPAOH-TEOS-H2O solutions, Journal of Physical Chemistry C 112, 14769–14775 (2008).
  • J. D. Rimer, O. Trofymluk, R. F. Lobo, A. Navrotsky and D. G. Vlachos, Thermodynamics of Silica Nanoparticle Self-Assembly in Basic Solutions of Monovalent Cations, Journal of Physical Chemistry C 112, 14754–14761 (2008).
  • G. D. Stefanidis, N. Kaisare and D. G. Vlachos, Modeling ignition in catalytic microreactors, Chem. Eng. Tech. 31(8), 1170-1175 (2008).
  • G. D. Stefanidis, N. S. Kaisare, M. Maestri and D. G. Vlachos, Methane steam reforming at microscales: Operation strategies for variable power output at millisecond contact times, AIChE Journal 55(1), 181-191 (2008).
  • G. D. Stefanidis and D. G. Vlachos, Millisecond Methane Steam Reforming via Process and Catalyst Intensification, Chem. Eng. Tech. 31(8), 1201-1209 (2008).
  • D. G. Vlachos, Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations via t-leaping, Phys. Rev. E 78(4, No. 046713), 1-7 (2008).
  • Chatterjee and D. G. Vlachos, A continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes, J. Chem. Phys. 127(3), 0347051-03470516; (Selected also for the July 30, 2007 issue of Virtual J. Nanoscale Sci. Tech., http://www.vjnano.org.) (2007).
  • Chatterjee and D. G. Vlachos, An overview of spatial microscopic and accelerated kinetic Monte Carlo methods, Journal of Computer-Aided Materials Design 14(2), 253-308, invited (2007).
  • Chatterjee and D. G. Vlachos, Systems tasks in nanotechnology via hierarchical multiscale modeling: Nanopattern formation in heteroepitaxy, Chem. Eng. Sci. 62(18-20), 4852– 4863 (2007).
  • S. Deshmukh and D. G. Vlachos, A reduced mechanism for methane and one-step rate expressions for fuel-lean catalytic combustion of small alkanes on noble metals, Combustion and Flame 149(4), 366-383 (2007).
  • J. M. Fedeyko, H. Egolf-Fox, D. W. Fickel, D. G. Vlachos and R. F. Lobo, Initial Stages of Self-Organization of Silica-Alumina Gels in Zeolite Synthesis, Langmuir 23(8), 4532-4540 (2007).
  • N. S. Kaisare and D. G. Vlachos, Extending the region of stable homogeneous micro-combustion through forced unsteady operation, Proc. Combust. Inst. 31(2), 3293-3300 (2007).
  • N. S. Kaisare and D. G. Vlachos, Optimal reactor dimensions for homogeneous combustion in small channels, Catalysis Today 120(1), 96–106 (2007).
  • J. Ludwig and D. G. Vlachos, Ab-initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling, Journal of Chemical Physics 127, 1547161-15471616 (2007).
  • K. Mayawala, D. G. Vlachos and J. S. Edwards, The role of reaction engineering in cancer biology: Bio-imaging informatics reveals implications of the plasma membrane heterogeneities, Chemical Engineering Science 62(18-20), 5222– 5231 (2007).
  • B. Mhadeshwar and D. G. Vlachos, A catalytic reaction mechanism for methane partial oxidation at short contact times, reforming, and combustion, and for oxygenate decomposition and oxidation on Pt, Ind. Eng. Chem. Res. 46, 5310-5324 (2007).
  • J. D. Rimer, D. D. Roth, D. G. Vlachos and R. F. Lobo, Self-assembly and phase behavior of germanium oxide nanoparticles in basic aqueous solutions, Langmuir 23(5), 2784-2791 (2007).
  • J. D. Rimer, O. Trofymluk, A. Navrotsky, R. F. Lobo and D. G. Vlachos, Kinetic and thermodynamic studies of silica nanoparticle dissolution, Chemistry of Materials 19(17), 4189-4197 (2007).
  • Samant, B. A. Ogunnaike and D. G. Vlachos, A Hybrid Multiscale Monte Carlo Algorithm (HyMSMC) to Cope with Disparity in Time Scales and Species Populations in Well-Mixed Reaction Networks, BMC Bioinformatics 8, No. 175 (2007).
  • M. A. Snyder and D. G. Vlachos, Nano-patterned standards for improving the quantitative capability of laser scanning confocal microscopy for materials characterization, Microporous and Mesoporous Materials 102, 101–110 (2007).
  • M. A. Snyder, D. G. Vlachos and V. Nikolakis, Quantitative analysis of membrane morphology, microstructure, and polycrystallinity via laser scanning confocal microscopy: Application to NaX zeolite membranes, Journal of Membrane Science 290(1-2), 1-18 (2007).