Publications

1. D. G. Vlachos, L. D. Schmidt and R. Aris (1990) "The Effects of Phase-Transitions, Surface-Diffusion, and Defects on Surface Catalyzed-Reactions - Fluctuations and Oscillations", Journal of Chemical Physics 93(11), 8306.
2. D. G. Vlachos, L. D. Schmidt and R. Aris (1991) "The Effect of Phase-Transitions, Surface-Diffusion, and Defects on Heterogeneous Reactions - Multiplicities and Fluctuations", Surface Science 249(1-3), 248.
3. D. G. Vlachos, F. Schuth, R. Aris and L. D. Schmidt (1992) "Spatial and Temporal Patterns in Catalytic Oscillations", Physica A 188(1-3), 302.
4. D. G. Vlachos, L. D. Schmidt and R. Aris (1992) "Structure of Small Catalyst Particles", Chemical Engineering Science 47(9-11), 2769.
5. D. G. Vlachos, L. D. Schmidt and R. Aris (1992) "Structures of Small Metal-Clusters .1. Low-Temperature Behavior", Journal of Chemical Physics 96(9), 6880.
6. D. G. Vlachos, L. D. Schmidt and R. Aris (1992) "Structures of Small Metal-Clusters .2. Phase-Transitions and Isomerization", Journal of Chemical Physics 96(9), 6891.
7. D. G. Vlachos and K. F. Jensen (1992) "The Roles of Supersaturation, Terrace Width, and Impurities on the Formation of Macrosteps on Crystal-Surfaces Using the Terrace-Ledge-Kink Model", Surface Science 262(3), 359.
8. D. G. Vlachos, L. D. Schmidt and R. Aris (1993) "Comparison of Small Metal-Clusters - Ni, Pd, Pt, Cu, Ag, Au", Zeitschrift Fur Physik D-Atoms Molecules and Clusters 26, S156.
9. D. G. Vlachos, L. D. Schmidt and R. Aris (1993) "Ignition and Extinction of Flames near Surfaces - Combustion of H-2 in Air", Combustion and Flame 95(3), 313.
10. D. G. Vlachos, L. D. Schmidt and R. Aris (1993) "Kinetics of Faceting of Crystals in Growth, Etching, and Equilibrium", Physical Review B 47(9), 4896.
11. D. G. Vlachos, L. D. Schmidt and R. Aris (1994) "Ignition and Extinction of Flames near Surfaces - Combustion of Ch4 in Air", Aiche Journal 40(6), 1005.
12. D. G. Vlachos, L. D. Schmidt and R. Aris (1994) "Products in Methane Combustion near Surfaces", Aiche Journal 40(6), 1018.
13. S. Kalamatianos and D. G. Vlachos (1995) "Bifurcation behavior of premixed hydrogen/air mixtures in a continuous stirred tank reactor", Combustion Science and Technology 109(1-6), 347.
14. D. G. Vlachos (1995) "Growth of elongated nanostructures", Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing 204(1-2), 90.
15. D. G. Vlachos (1995) "The Interplay of Transport, Kinetics, and Thermal Interactions in the Stability of Premixed Hydrogen-Air Flames near Surfaces", Combustion and Flame 103(1-2), 59.
16. D. G. Vlachos (1995) "Instabilities in Homogeneous Nonisothermal Reactors - Comparison of Deterministic and Monte-Carlo Simulations", Journal of Chemical Physics 102(4), 1781.
17. D. G. Vlachos and P. A. Bui (1996) "Catalytic ignition and extinction of hydrogen: Comparison of simulations and experiments", Surface Science 364(3), L625.
18. D. G. Vlachos (1996) "Reduction of detailed kinetic mechanisms for ignition and extinction of premixed hydrogen/air flames", Chemical Engineering Science 51(16), 3979.
19. D. G. Vlachos (1996) "Homogeneous-heterogeneous oxidation reactions over platinum and inert surfaces", Chemical Engineering Science 51(10), 2429.
20. P. A. Bui, E. A. Wilder, D. G. Vlachos and P. R. Westmoreland (1997) "Hierarchical reduced models for catalytic combustion: H-2/air mixtures near platinum surfaces", Combustion Science and Technology 129(1-6), 243.
21. P. A. Bui, D. G. Vlachos and P. R. Westmoreland (1997) "Catalytic ignition of methane/oxygen mixtures over platinum surfaces: comparison of detailed simulations and experiments", Surface Science 385(2-3), L1029.
22. P. A. Bui, D. G. Vlachos and P. R. Westmoreland (1997) "Modeling ignition of catalytic reactors with detailed surface kinetics and transport: Oxidation of H-2/air mixtures over platinum surfaces", Industrial & Engineering Chemistry Research 36(7), 2558.
23. Y. K. Park and D. G. Vlachos (1997) "Kinetically driven instabilities acid selectivities in methane oxidation", Aiche Journal 43(8), 2083.
24. D. G. Vlachos (1997) "Multiscale integration hybrid algorithms for homogeneous-heterogeneous reactors", Aiche Journal 43(11), 3031.
25. D. G. Vlachos (1997) "Growth of nanophase clusters and potential energy minima: Hysteresis, oscillations, and phase transitions", Journal of Global Optimization 11(1), 69.
26. M. Ziauddin, A. Balakrishna, D. G. Vlachos and L. D. Schmidt (1997) "Ignition of methane flames in oxygen near inert surfaces: Effects of composition, pressure, preheat, and residence time", Combustion and Flame 110(3), 377.
27. P. Aghalayam, P. A. Bui and D. G. Vlachos (1998) "The role of radical wall quenching in flame stability and wall heat flux: hydrogen-air mixtures", Combustion Theory and Modelling 2(4), 515.
28. P. Aghalayam and D. G. Vlachos (1998) "Roles of thermal and radical quenching in emissions of wall-stabilized hydrogen flames", Aiche Journal 44(9), 2025.
29. S. Kalamatianos, Y. K. Park and D. G. Vlachos (1998) "Two-parameter continuation algorithms for sensitivity analysis, parametric dependence, reduced mechanisms, and stability criteria of ignition and extinction", Combustion and Flame 112(1-2), 45.
30. R. J. Olsen, Y. K. Park and D. G. Vlachos (1998) "Reaction set reduction at oscillatory ignition points", Abstracts of Papers of the American Chemical Society 215, U232.
31. Y. K. Park, P. A. Bui and D. G. Vlachos (1998) "Operation regimes in catalytic combustion: H-2/Air mixtures near Pt", Aiche Journal 44(9), 2035.
32. Y. K. Park and D. G. Vlachos (1998) "Isothermal chain-branching, reaction exothermicity, and transport interactions in the stability of methane/air mixtures", Combustion and Flame 114(1-2), 214.
33. Y. K. Park and D. G. Vlachos (1998) "Chemistry reduction and thermokinetic criteria for ignition of hydrogen-air mixtures at high pressures", Journal of the Chemical Society-Faraday Transactions 94(6), 735.
34. D. G. Vlachos (1998) "Stochastic modeling of chemical microreactors with detailed kinetics - induction times and ignitions of H-2 in air", Chemical Engineering Science 53(1), 157.
35. P. A. Bui, D. G. Vlachos and P. R. Westmoreland (1999) "On the local stability of multiple solutions and oscillatory dynamics of spatially distributed flames", Combustion and Flame 117(1-2), 307.
36. N. E. Fernandes, Y. K. Park and D. G. Vlachos (1999) "The autothermal behavior of platinum catalyzed hydrogen oxidation: Experiments and modeling", Combustion and Flame 118(1-2), 164.
37. V. Nikolakis, D. G. Vlachos and M. Tsapatsis (1999) "Modeling of zeolite L crystallization using continuum time Monte Carlo simulations", Journal of Chemical Physics 111(5), 2143.
38. R. J. Olsen and D. G. Vlachos (1999) "Complete pressure-temperature diagram for air oxidation of hydrogen in a continuous-flow stirred tank reactor", Journal of Physical Chemistry A 103(40), 7990.
39. Y. K. Park, P. Aghalayam and D. G. Vlachos (1999) "A generalized approach for predicting coverage-dependent reaction parameters of complex surface reactions: Application to H-2 oxidation over platinum", Journal of Physical Chemistry A 103(40), 8101.
40. Y. K. Park, N. E. Fernandes and D. G. Vlachos (1999) "Effect of dilution on catalytic oxidation: model validation through experiments and predictions of operation regimes", Chemical Engineering Science 54(15-16), 3635.
41. S. Raimondeau, M. Gummalla, Y. K. Park and D. G. Vlachos (1999) "Reaction network reduction for distributed systems by model training in lumped reactors: Application to bifurcations in combustion", Chaos 9(1), 95.
42. D. G. Vlachos (1999) "The role of macroscopic transport phenomena in film microstructure during epitaxial growth", Applied Physics Letters 74(19), 2797.
43. P. Aghalayam, Y. K. Park and D. G. Vlachos (2000) "A detailed surface reaction mechanism for CO oxidation on Pt", Proceedings of the Combustion Institute 28, 1331.
44. P. Aghalayam, Y. K. Park and D. G. Vlachos (2000) "Construction and optimization of complex surface-reaction mechanisms", Aiche Journal 46(10), 2017.
45. M. Gummalla and D. G. Vlachos (2000) "Complex dynamics of combustion flows by direct numerical simulations", Physics of Fluids 12(2), 252.
46. M. Gummalla, D. G. Vlachos and M. A. Delichatsios (2000) "Bifurcations and structure of surface interacting methane-air diffusion flames", Combustion and Flame 120(3), 333.
47. M. Gummalla, P. A. Bui and D. G. Vlachos (2000) "Nonlinear dynamics of surface stabilized premixed and diffusion flames: current trends and future directions", Chemical Engineering Science 55(2), 311.
48. M. A. Katsoulakis and D. G. Vlachos (2000) "From microscopic interactions to macroscopic laws of cluster evolution", Physical Review Letters 84(7), 1511.
49. V. Nikolakis, E. Kokkoli, M. Tirrell, M. Tsapatsis and D. G. Vlachos (2000) "Zeolite growth by addition of subcolloidal particles: Modeling and experimental validation", Chemistry of Materials 12(3), 845.
50. S. Raimondeau and D. G. Vlachos (2000) "Low-dimensional approximations of multiscale epitaxial growth models for microstructure control of materials", Journal of Computational Physics 160(2), 564.
51. M. Tsapatsis, D. G. Vlachos, S. Kim, H. Ramanan and G. R. Gavalas (2000) "Spontaneous formation of periodically patterned deposits by chemical vapor deposition", Journal of the American Chemical Society 122(51), 12864.
52. D. G. Vlachos and M. A. Katsoulakis (2000) "Derivation and validation of mesoscopic theories for diffusion of interacting molecules", Physical Review Letters 85(18), 3898.
53. G. Bonilla, M. Tsapatsis, D. G. Vlachos and G. Xomeritakis (2001) "Fluorescence confocal optical microscopy imaging of the grain boundary structure of zeolite MFI membranes made by secondary (seeded) growth", Journal of Membrane Science 182(1-2), 103.
54. G. Bonilla, D. G. Vlachos and M. Tsapatsis (2001) "Simulations and experiments on the growth and microstructure of zeolite MFI films and membranes made by secondary growth", Microporous and Mesoporous Materials 42(2-3), 191.
55. N. E. Fernandes, S. M. Fisher, J. C. Poshusta, D. G. Vlachos, M. Tsapatsis and J. J. Watkins (2001) "Reactive deposition of metal thin films within porous supports from supercritical fluids", Chemistry of Materials 13(6), 2023.
56. D. J. Horntrop, M. A. Katsoulakis and D. G. Vlachos (2001) "Spectral methods for mesoscopic models of pattern formation", Journal of Computational Physics 173(1), 364.
57. R. Lam, T. Basak, D. G. Vlachos and M. A. Katsoulakis (2001) "Validation of mesoscopic theory and its application to computing concentration dependent diffusivities", Journal of Chemical Physics 115(24), 11278.
58. R. Lam and D. G. Vlachos (2001) "Multiscale model for epitaxial growth of films: Growth mode transition", Physical Review B 6403(3),
59. V. Nikolakis, G. Xomeritakis, A. Abibi, M. Dickson, M. Tsapatsis and D. G. Vlachos (2001) "Growth of a faujasite-type zeolite membrane and its application in the separation of saturated/unsaturated hydrocarbon mixtures", Journal of Membrane Science 184(2), 209.
60. J. S. Reese, S. Raimondeau and D. G. Vlachos (2001) "Monte Carlo algorithms for complex surface reaction mechanisms: Efficiency and accuracy", Journal of Computational Physics 173(1), 302.
61. R. Lam, D. G. Vlachos and M. A. Katsoulakis (2002) "Homogenization of mesoscopic theories: Effective properties of model membranes", Aiche Journal 48(5), 1083.
62. A. B. Mhadeshwar, P. Aghalayam, V. Papavassiliou and D. G. Vlachos (2002) "Surface reaction mechanism development for partial oxidation of methane to synthesis gas", Abstracts of Papers of the American Chemical Society 223, U566.
63. S. Raimondeau and D. G. Vlachos (2002) "Recent developments on multiscale, hierarchical modeling of chemical reactors", Chemical Engineering Journal 90(1-2), 3.
64. S. Raimondeau and D. G. Vlachos (2002) "The role of adsorbate-layer nonuniformities in catalytic reactor design: multiscale simulations for CO oxidation on Pt", Computers & Chemical Engineering 26(7-8), 965.
65. M. A. Snyder, D. G. Vlachos and M. A. Katsoulakis (2002) "Novel approach to molecular modeling of transport through inorganic nanoporous membranes", Abstracts of Papers of the American Chemical Society 223, U571.
66. P. Aghalayam, Y. K. Park, N. Fernandes, V. Papavassiliou, A. B. Mhadeshwar and D. G. Vlachos (2003) "A C1 mechanism for methane oxidation on platinum", Journal of Catalysis 213(1), 23.
67. M. Bhattacharya, D. G. Vlachos and M. Tsapatsis (2003) "Periodic patterning in materials deposition by self-regulating diffusion-reaction processes", Applied Physics Letters 82(19), 3357.
68. M. Gummalla, M. Tsapatsis, J. J. Watkins and D. G. Vlachos (2003) "Roles of transients and nucleation in film deposition within a support", Industrial & Engineering Chemistry Research 42(7), 1321.
69. M. A. Katsoulakis and D. G. Vlachos (2003) "Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles", Journal of Chemical Physics 119(18), 9412.
70. M. A. Katsoulakis, A. J. Majda and D. G. Vlachos (2003) "Coarse-grained stochastic processes and Monte Carlo simulations in lattice systems", Journal of Computational Physics 186(1), 250.
71. M. A. Katsoulakis, A. J. Majda and D. G. Vlachos (2003) "Coarse-grained stochastic processes for microscopic lattice systems", Proceedings of the National Academy of Sciences of the United States of America 100(3), 782.
72. D. D. Kragten, J. M. Fedeyko, K. R. Sawant, J. D. Rimer, D. G. Vlachos, R. F. Lobo and M. Tsapatsis (2003) "Structure of the silica phase extracted from silica/(TPA)OH solutions containing nanoparticles", Journal of Physical Chemistry B 107(37), 10006.
73. Z. P. Lai, G. Bonilla, I. Diaz, J. G. Nery, K. Sujaoti, M. A. Amat, E. Kokkoli, O. Terasaki, R. W. Thompson, M. Tsapatsis and D. G. Vlachos (2003) "Microstructural optimization of a zeolite membrane for organic vapor separation", Science 300(5618), 456.
74. A. B. Mhadeshwar, H. Wang and D. G. Vlachos (2003) "Thermodynamic consistency in microkinetic development of surface reaction mechanisms", Abstracts of Papers of the American Chemical Society 226, U530.
75. A. B. Mhadeshwar and D. G. Vlachos (2003) "Microreactor design for hydrogen production from ammonia: Microkinetic modeling and CFD simulations", Abstracts of Papers of the American Chemical Society 226, U576.
76. A. B. Mhadeshwar, H. Wang and D. G. Vlachos (2003) "Thermodynamic consistency in microkinetic development of surface reaction mechanisms", Journal of Physical Chemistry B 107(46), 12721.
77. A. B. Mhadeshwar, P. Aghalayam, V. Papavassiliou and D. G. Vlachos (2003) "Surface reaction mechanism development for platinum-catalyzed oxidation of methane", Proceedings of the Combustion Institute 29, 997.
78. V. Nikolakis, M. Tsapatsis and D. G. Vlachos (2003) "Physicochemical characterization of silicalite-1 surface and its implications on crystal growth", Langmuir 19(11), 4619.
79. D. G. Norton and D. G. Vlachos (2003) "Role of fuel in the stability of exothermic microchemical systems", Abstracts of Papers of the American Chemical Society 226, U43.
80. D. G. Norton and D. G. Vlachos (2003) "Combustion characteristics and flame stability at the microscale: a CFD study of premixed methane/air mixtures", Chemical Engineering Science 58(21), 4871.
81. S. Raimondeau, D. Norton, D. G. Vlachos and R. I. Masel (2003) "Modeling of high-temperature microburners", Proceedings of the Combustion Institute 29, 901.
82. S. Raimondeau, P. Aghalayam, A. B. Mhadeshwar and D. G. Vlachos (2003) "Parameter optimization of molecular models: Application to surface kinetics", Industrial & Engineering Chemistry Research 42(6), 1174.
83. S. Raimondeau and D. G. Vlachos (2003) "Front propagation at low temperatures and multiscale modeling for the catalytic combustion of H-2 on Pt", Chemical Engineering Science 58(3-6), 657.
84. M. A. Snyder, D. G. Vlachos and M. A. Katsoulakis (2003) "Mesoscopic modeling of transport and reaction in microporous crystalline membranes", Chemical Engineering Science 58(3-6), 895.
85. D. G. Vlachos, D. G. Norton, S. R. Deshmukh and A. B. Mhadeshwar (2003) "Fuel processing at the microscale for portable fuel cells", Abstracts of Papers of the American Chemical Society 226, U47.
86. S. G. Davis, A. B. Mhadeshwar, D. G. Vlachos and H. Wang (2004) "A new approach to response surface development for detailed gas-phase and surface reaction kinetic model optimization", International Journal of Chemical Kinetics 36(2), 94.
87. M. Gummalla, M. Tsapatsis, J. J. Watkins and D. G. Vlachos (2004) "Multiscale hybrid modeling of film deposition within porous substrates", Aiche Journal 50(3), 684.
88. M. I. Lebedeva, D. G. Vlachos and M. Tsapatsis (2004) "Bifurcation analysis of Liesegang ring pattern formation", Physical Review Letters 92(8)
89. A. B. Mhadeshwar and D. G. Vlachos (2003) "Microreactor design for hydrogen production from ammonia: Microkinetic modeling and CFD simulations", Abstracts of Papers of the American Chemical Society 226: U576-U576 201-FUEL Part 1
90. A. B. Mhadeshwar, H. Wang, and D. G. Vlachos (2003) "Thermodynamic consistency in microkinetic development of surface reaction mechanisms", Abstracts of Papers of the American Chemical Society 226: U530-U530 201-FUEL Part 1
91. D. G. Vlachos, D. G. Norton, S. R. Deshmukh, et al. (2003) "Fuel processing at the microscale for portable fuel cells", Abstracts of Papers of the American Chemical Society 226: U47-U47 201-FUEL Part 1
92. D. G. Norton and D. G. Vlachos (2003) "Role of fuel in the stability of exothermic microchemical systems", Abstracts of Papers of the American Chemical Society 226: U43-U43 201-FUEL Part 1
93. M. Gummalla, M. Tsapatsis, J. J. Watkins, et al (2004) "Multiscale hybrid modeling of film deposition within porous substrates", AIChE Journal 50(3)
94. A. B. Mhadeshwar, J. R. Kitchin, M. A. Barteu, et al (2004) "The role of adsorbate-adsorbate interactions in the rate controlling step and the most abundant abundant reaction intermediate of NH3 decomposition" Catalysis Letters 96 (1-2)
95. I. Diaz, G. Bonilla, Z. Lai, et al. (2004) "Silicalite-1 crystals with modified morphology: HRTEM imaging and synthesis of B-oriented films" in Recent Advances in the Science and Technology of Zeolites and Related Materials, Pts a - C. 1160-1167.
96. M. A. Snyder and D. G. Vlachos (2004) "Development of thermodynamically consistent, experiment-based molecular models of diffusion through thin microporous membranes" in Recent Advances in the Science and Technology of Zeolites and Related Materials, Pts a - C. 2062-2069.
97. D. G. Vlachos (2004) "Multiscale simulations for zeolite nanoparticle and membrane growth" Abstracts of Papers of the American Chemical Society 227(U878-U878.
98. A. B. Mhadeshwar, J. Ludwig, A. Chatterjee, et al. (2004) "Surface reactivity as a many body multiscale problem" Abstracts of Papers of the American Chemical Society 227(U1087-U1087.
99. A. Chatterjee, M. A. Snyder, and D. G. Vlachos (2004) "Mesoscopic modeling of chemical reactivity" Chemical Engineering Science 59(22-23), 5559-5567.
100. G. Bonilla, I. Diaz, M. Tsapatsis, et al. (2004) "Zeolite (MFI) crystal morphology control using organic structure-directing agents" Chemistry of Materials 16(26), 5697-5705.
101. A. Chatterjee, D. G. Vlachos, and M. A. Katsoulakis (2004) "Spatially adaptive lattice coarse-grained Monte Carlo simulations for diffusion of interacting molecules" Journal of Chemical Physics 121(22), 11420-11431.
102. M. A. Snyder, Z. Lai, M. Tsapatsis, et al. (2004) "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.
103. J. Ludwig and D. G. Vlachos (2004) "First principles modeling of dissociative adsorption at crystal surfaces: Hydrogen on Pt(111)" Molecular Simulation 30(11-12), 765-771.
104. A. B. Mhadeshwar and D. G. Vlachos (2004) "Microkinetic modeling for water-promoted CO oxidation, water-gas shift, and preferential oxidation of CO on pt" Journal of Physical Chemistry B 108(39), 15246-15258.
105. J. M. Fedeyko, J. D. Rimer, R. F. Lobo, et al. (2004) "Spontaneous formation of silica nanoparticles in basic solutions of small tetraalkylammonium cations" Journal of Physical Chemistry B 108(33), 12271-12275.
106. D. G. Norton, E. D. Wetzel, and D. G. Vlachos (2004) "Fabrication of single-channel catalytic microburners: Effect of confinement on the oxidation of hydrogen/air mixtures" Industrial & Engineering Chemistry Research 43(16), 4833-4840.
107. M. A. Snyder and D. G. Vlachos (2004) "Rational, hierarchical parameterization of complex zeolite-guest molecular models" Molecular Simulation 30(9), 561-577.
108. D. G. Norton and D. G. Vlachos (2004) "A CFD study of propane/air microflame stability" Combustion and Flame 138(1-2), 97-107.
109. S. R. Deshmukh, A. B. Mhadeshwar, and D. G. Vlachos (2004) "Microreactor modeling for hydrogen production from ammonia decomposition on ruthenium" Industrial & Engineering Chemistry Research 43(12), 2986-2999.
110. M. I. Lebedeva, D. G. Vlachos, and M. Tsapatsis (2004) "Pattern formation in porous media via the Liesegang ring mechanism" Industrial & Engineering Chemistry Research 43(12), 3073-3084.
111. A. Chatterjee, D. G. Vlachos, and M. A. Katsoulakis (2005) "Binomial distribution based tau-leap accelerated stochastic simulation" Journal of Chemical Physics 122(2).
112. A. Chatterjee, M. A. Katsoulakis, and D. G. Vlachos (2005) "Spatially adaptive grand canonical ensemble Monte Carlo simulations" Physical Review E 71(2).
113. B. J. Feist, D. G. Vlachos and J. Lauterbach (2005) "High-throughput experimentation and microkinetic modeling of ammonia decomposition on Ru supported catalysts" Abstrats of Papers of the American Chemical Society 229 (U600-U600 087-PETR Part 2.
114. M. A. Snyder, A. Chatterjee, and D. G. Vlachos (2005) "Net-event kinetic Monte Carlo for overcoming stiffness in spatially homogeneous and distributed systems" Computers & Chemical Engineering 29(4), 701-712.
115. A. Chatterjee, K. Mayawala, J. S. Edwards, et al. (2005) "Time accelerated Monte Carlo simulations of biological networks using the binomial tau-leap method" Bioinformatics 21(9), 2136-2137.
116. J. M. Fedeyko, D. G. Vlachos, and R. F. Lobo (2005) "Formation and structure of self-assembled silica nanoparticles in basic solutions of organic and inorganic cations" Langmuir 21(11), 5197-5206.
117. S. Caratzoulas, D. G. Vlachos, and M. Tsapatsis (2005) "Molecular dynamics studies on the role of tetramethylammonium cations in the stability of the silica octamers Si8O208- in solution" Journal of Physical Chemistry B 109(20), 10429-10434.
118. M. A. Snyder and D. G. Vlachos (2005) "Molecular sieve valves driven by adsorbate-adsorbate interactions: Hysteresis in permeation of microporous membranes" Journal of Chemical Physics 122(20)
119. K. Mayawala, D. G. Vlachos, and J. S. Edwards (2005) "Heterogeneities in EGF receptor density at the cell surface can lead to concave up scatchard plot of EGF binding" Febs Letters 579(14), 3043-3047.
120. D. G. Norton and D. G. Vlachos (2005) "Hydrogen assisted self-ignition of propane/air mixtures in catalytic microburners" Proceedings of the Combustion Institute 30(2473-2480.
121. J. Rimer, J. Fedeyko, R. F. Lobo, et al. (2005) "Structural evolution of silica-tetrapropylammonium nanoparticles in the synthesis of silicalite-1" Abstracts of Papers of the American Chemical Society 229(U735-U735.
122. R. F. Lobo, J. Fedeyko, J. Rimer, et al. (2005) "Self-assembly of silica nanoparticles in basic solutions of tetraalkylammonium cations" Abstracts of Papers of the American Chemical Society 229(U721-U721.
123. P. Liu, Y. Huang, Y Zhang, et al. (2005) "Magnetic and transport properties of Co nanoparticles embedded in a carbon matrix" Journal of Applied Physics 97(10), Art. No. 10J303 Part 3.
124. J. D. Rimer, D. G. Vlachos, and R. F. Lobo (2005) "Evolution of self-assembled silica-tetrapropylammonium nanoparticles at elevated temperatures" Journal of Physical Chemistry B 109(26), 12762-12771.
125. M. A. Snyder and D. G. Vlachos (2005) "Molecular valves actuated by intermolecular forces" Physical Review E 71(6)
126. S. R. Deshmukh and D. G. Vlachos (2005) "CFD simulations of coupled, countercurrent combustor/reformer microdevices for hydrogen production" Industrial & Engineering Chemistry Research 44(14), 4982-4992.
127. A. B. Mhadeshwar and D. G. Vlachos (2005) "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.
128. A. B. Mhadeshwar and D. G. Vlachos (2005) "A thermodynamically consistent surface reaction mechanism for CO oxidation on Pt" Combustion and Flame 142(3), 289-298.
129. S. R. Deshmukh and D. G. Vlachos (2005) "Effect of flow configuration on the operation of coupled combustor/reformer microdevices for hydrogen production" Chemical Engineering Science 60(21), 5718-5728.
130. A. B. Mhadeshwar and D. G. Vlachos (2005) "Hierarchical, multiscale surface reaction mechanism development: CO and H-2 oxidation, water-gas shift, and preferential oxidation of CO on Rh" Journal of Catalysis 234(1), 48-63.
131. A. B. Mhadeshwar and D. G Vlachos (2005) "Hierarchical multiscale mechanism development for methane partial oxidation and reforming and for thermal decomposition of oxygenates on Rh" Journal of Physical Chemistry B 109(35), 16819-16835.
132. J. D. Rimer, R. F. Lobo and D. G. Vlachos (2005) "Physical basis for the formation and stability of silica nanoparticles in basic solutions of monovalent cations" Langmuir 21(19), 8960-8971.
133. A. Samant and D. G. Vlachos (2005) "Overcoming stiffness in stochastic simulation stemming from partial equilibrium: A multiscale Monte Carlo algorithm" Journal of Chemical Physics 123(14), Art. No. 144114.
134. M. A. Snyder and D. G. Vlachos (2005) "The role of molecular interactions and interfaces in diffusion: Transport diffusivity and evaluation of the Darken approximation" Journal of Chemical Physics 123(18), Art. No. 184707.
135. M. A. Snyder and D. G. Vlachos (2005) "The role of molecular interactions and interfaces in diffusion: Permeation through single-crystal and polycrystalline microporous membranes" Journal of Chemical Physics 123(18), Art. No. 184708.
136. K. Mayawala, D. G. Vlachos and J. S. Edwards (2005) "Computational modeling reveals molecular details of epidermal growth factor binding" BMC Cell Biology 6, Art. No. 41.
137. S. R. Deshmukh and D. G. Vlachos (2005) "Novel micromixers driven by flow instabilities: Application to post-reactors" AICHE Journal 51(12), 3193-3204.
138. A. G. Norton, S. R. Deshmukh, E. D. Wetzel, et al. (2005) "Downsizing chemical processes for portable hydrogen production" ACS Symposium Series 914, 179-193.
139. A. Chatterjee, D. G. Vlachos and M. A. Katsoulakis (2005) "Numerical assessment of theoretical error estimates in coarse-grained kinetic Monte Carlo simulations: Application to surface diffusion" International Journal for Multiscale Computational Engineering 3(1), 59-70.
140. D. G. Norton, E. D. Wetzel, and D. G. Vlachos (2006) "Thermal Management in Catalytic Microreactors" Industrial & Engineering Chemistry Research 45(1), 76-84
141. S. Caratzoulas, D. G. Vlachos and M. Tsapatsis (2006) "On the role of tetramethylammonium cation and effects of solvent dynamics on the stability of the cage-like silicates Si6O156- and Si8O208- in aqueous solution. A molecular dynamics study" Journal of the American Chemical Society 128(2), 596-606.
142. A. Chatterjee and D. G. Vlachos (2006) "Temporal acceleration of spatially distributed kinetic Monte Carlo simulations" Journal of Computational Physics 211(2), 296-615.
143. A. Chatterjee and D. G. Vlachos (2006) "Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures" Journal of Chemical Physics 124(6), Art. No.064110.
144. J. L. Provis and D. G. Vlachos (2006) "Silica nanoparticle formation in the TPAOH-TEOS-H2O system: A population balance model" Journal of Physical Chemistry B 110(7), 3098-3108.
145. J. Ludwig, D. G. Vlachos, A. C. T. vanDuin, et al. (2006) "Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field" Journal of Physical Chemistry B 110(9), 4274-4282.
146. J. M. Fedeyko, D. G. Vlachos and R. F. Lobo (2006) "Understanding the differences between microporous and mesoporous synthesis through the phase behavior of silica" Microporous and Mesoporous Materials 90(1-3), 102-111.
147. J. D. Rimer, J. M. Fedeyko, D. G. Vlachos, et al. (2006) "Silica self-assembly and the synthesis of microporous and mesoporous silicates" Chemistry-A European Journal 12(11), 2926-2934.
>S. Caratzoulas, D. G. Vlachos and M. Tsapatsis (2006) "Potential of mean force for tetramethylammonium binding to cagelike oligosilicates in aqueous solution" Journal of the American Chemical Society 128(50), 16138-16147.
148. J. A. Federici, D. G. Norton, T. Bruggemann, K. W. Voit, E. D. Wetzel and D. G. Vlachos (2006) "Catalytic microcombustors with integrated thermoelectric elements for portable power production" Journal of Power Sources 161(2), 1469-1478.
149. J. M. Fedeyko, R. F. Lobo and D. G. Vlachos (2006) "Self-assembly of aluminosilicate solutions: The role of nanoparticles in zeolite synthesis" Abstracts of Papers of the American Chemical Society 231(
150. K. Mayawala, D. G. Vlachos and J. S. Edwards (2006) "Spatial modeling of dimerization reaction dynamics in the plasma membrane: Monte Carlo vs. continuum differential equations" Biophysical Chemistry 121(3), 194-208.
151. D. G. Vlachos, A. B. Mhadeshwar and N. S. Kaisare (2006) "Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing" Computers & Chemical Engineering 30(10-12), 1712-1724.
152. A. Chatterjee and D. G. Vlachos (2007) "Systems tasks in nanotechnology via hierarchical multiscale modeling: Nanopattern formation in heteroepitaxy" Chemical Engineering Science 62(18-20), 4852-4863.
153. A. Chatterjee and D. G. Vlachos (2007) "Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes" Journal of Chemical Physics 127(3),
154. A. Chatterjee and D. G. Vlachos (2007) "An overview of spatial microscopic and accelerated kinetic Monte Carlo methods" Journal of Computer-Aided Materials Design 14(2), 253-308.
155. S. R. Deshmukh and D. G. Vlachos (2007) "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.
156. J. M. Fedeyko, H. Egolf-Fox, D. W. Fickel, D. G. Vlachos and R. F. Lobo (2007) "Initial stages of self-organization of silica-alumina gels in zeolite synthesis" Langmuir 23(8), 4532-4540.
157. N. S. Kaisare and D. G. Vlachos (2007) "Optimal reactor dimensions for homogeneous combustion in small channels" Catalysis Today 120(1), 96-106.
158. N. S. Kalsare and D. G. Vlachos (2007) "Extending the region of stable homogeneous micro-combustion through forced unsteady operation" Proceedings of the Combustion Institute 31(3293-3300).
159. J. Ludwig and D. G. Vlachos (2007) "Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling" Journal of Chemical Physics 127(15).
160. K. Mayawala, D. G. Vlachos and J. S. Edwards (2007) "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.
161. A. B. Mhadeshwar and D. G. Vlachos (2007) "A catalytic reaction mechanism for methane partial oxidation at short contact times, reforming, and combustion, and for oxygenate decomposition and oxidation on platinum" Industrial & Engineering Chemistry Research 46(16), 5310-5324.
162. J. D. Rimer, D. D. Roth, D. G. Vlachos and R. F. Lobo (2007) "Self-assembly and phase behavior of germanium oxide nanoparticles in basic aqueous solutions" Langmuir 23(5), 2784-2791.
163. J. D. Rimer, O. Trofymluk, A. Navrotsky, R. F. Lobo and D. G. Vlachos (2007) "Kinetic and thermodynamic studies of silica nanoparticle dissolution" Chemistry of Materials 19(17), 4189-4197.
164. A. Samant, B. A. Ogunnaike and D. G. Vlachos (2007) "A hybrid multiscale Monte Carlo algorithm (HyMSMC) to cope with disparity in time scales and species populations in intracellular networks" Bmc Bioinformatics 8,175.
165. M. A. Snyder and D. G. Vlachos (2007) "Nano-patterned standards for improving the quantitative capability of laser scanning confocal microscopy for materials characterization" Microporous and Mesoporous Materials 102(1-3), 101-110.
166. M. A. Snyder, D. G. Vlachos and V. Nikolakis (2007) "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.
167. S. Caratzoulas and D. G. Vlachos (2008) "Molecular dynamics study of the stabilization of the silica hexamer Si6O156- in aqueous and methanolic solutions" Journal of Physical Chemistry B 112(1), 7-10.
168. S. D. Collins, A. Chatterjee and D. G. Vlachos (2008) "Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level" Journal of Chemical Physics 129,184101.
169. J. A. Federici and D. G. Vlachos (2008) "A computational fluid dynamics study of propane/air microflame stability in a heat recirculation reactor" Combustion and Flame 153(1-2), 258-269.
170. M. Y. Hsieh, S. Yang, M. A. Raymond-Stinz, S. Steinberg, D. G. Vlachos, W. Shu, B. Wilson and J. S. Edwards (2008) "Stochastic simulations of ErbB homo and heterodimerisation: potential impacts of receptor conformational state and spatial segregation" IET Systems Biology 2(5), 256-272.
171. N. S. Kaisare, S. R. Deshmukh and D. G. Vlachos (2008) "Stability and performance of catalytic microreactors: Simulations of propane catalytic combustion on Pt" Chemical Engineering Science 63(4), 1098-1116.
172. A. M. Karim, J. A. Federici and D. G. Vlachos (2008) "Portable power production from methanol in an integrated thermoeletric/microreactor system" Journal of Power Sources 179(1), 113-120.
173. J. Ludwig and D. G. Vlachos (2008) "Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface" Journal of Chemical Physics 128(15).
174. M. Maestri, A. Beretta, T. Faravelli, G. Groppi, E. Tronconi and D. G. Vlachos (2008) "Two-dimensional detailed modeling of fuel-rich H-2 combustion over Rh/Al2O3 catalyst" Chemical Engineering Science 63(10), 2657-2669.
175. M. Maestri, D. G. Vlachos, A. Beretta, G. Groppi and E. Tronconi (2008) "Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" Journal of Catalysis 259(2), 211-222.
176. G. Mpourmpakis and D. G. Vlachos (2008) "Insights into the early stages of metal nanoparticle formation via first-principle calculations: the roles of citrate and water" Langmuir 24(14), 7465-7473.
177. A. M. S. Niehaus, D. G. Vlachos, J. S. Edwards, P. Plechac and R. Tribe (2008) "Microscopic simulation of membrane molecule diffusion on corralled membrane surfaces" Biophysical Journal 94(5), 1551-1564.
178. V. Prasad and D. G. Vlachos (2008) "Multiscale model and informatics-based optimal design of experiments: Application to the catalytic decomposition of ammonia on ruthenium" Industrial & Engineering Chemistry Research 47(17), 6555-6567.
179. J. L. Provis, J. D. Gehman, C. E. White and D. G. Vlachos (2008) "Modeling silica nanoparticle dissolution in TPAOH-TEOS-H2O solutions" Journal of Physical Chemistry C 112(38), 14769-14775.
180. J. D. Rimer, O. Trofymluk, R. F. Lobo, A. Navrotsky and D. G. Vlachos (2008) "Thermodynamics of silica nanoparticle self-assembly in basic solutions of monovalent cations" Journal of Physical Chemistry C 112(38), 14754-14761.
181. G. D. Stefanidis, N. S. Kaisare and D. G. Vlachos (2008) "Modeling ignition in catalytic microreactors" Chemical Engineering & Technology 31(8), 1170-1175.
182. G. D. Stefanidis and D. G. Vlachos (2008) "Millisecond methane steam reforming via process and catalyst intensification" Chemical Engineering & Technology 31(8), 1201-1209.
183. D. G. Vlachos (2008) "Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations via tau leaping" Physical Review E 78,046713.
184. J. A. Federici, E. D. Wetzel, B. R. Geil and D. G. Vlachos (2009) "Single channel and heat recirculation catalytic microburners: An experimental and computational fluid dynamics study" Proceedings of the Combustion Institute 32,3011-3018.
185. N. S. Kaisare, G. D. Stefanidis and D. G. Vlachos (2009) "Millisecond Production of Hydrogen from Alternative, High Hydrogen Density Fuels in a Cocurrent Multifunctional Microreactor" Industrial & Engineering Chemistry Research 48(4), 1749-1760.
186. M. Maestri, D. G. Vlachos, A. Beretta, G. Groppi and E. Rronconi (2009) "A C-1 Microkinetic Model for Methane Conversion to Syngas on Rh/Al2O3" AIChe Journal 55(4), 993-1008.
187. G. Mpourmpakis and D. G. Vlachos (2009) "Growth Mechanisms of Metal Nanoparticles via First Principles" Physical Review Letters 102,155505.
188. G. Mpourmpakis and D. G. Vlachos (2009) "The Effects of the MgO Support and Alkali Doping on the CO Interaction with Au" Journal of Physical Chemistry C 113(17), 7329-7335.
189. A. Scarpa, R. Pirone, G. Russo and D. G. Vlachos (2009) "Effect of heat recirculation on the self-sustained catalytic combustion of propane/air mixtures in a quartz reactor" Combustion and Flame 156(5), 947-953.
190. G. D. Stefanidis, D. G. Vlachos, N. S. Kaisare and M. Maestri (2009) "Methane Steam Reforming at Microscales: Operation Strategies for Variable Power Output at Millisecond Contact Times" Aiche Journal 55(1), 180-191.