Multiscale Integration Hybrid Algorithms for Homogeneous-Heterogeneous Reactors

AIChE Journal

Volumn 43, Issue 11, 1997, Pages 3031-3041

  Vlachos, D G ^a  

^a UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ALGORITHMS; BOUNDARY CONDITIONS; CHEMICAL OPERATIONS; COMPUTER SIMULATION; MATHEMATICAL MODELS; MONTE CARLO METHODS; MORPHOLOGY; PROCESS CONTROL; SURFACE TREATMENT;

HOMOGENEOUS HETEROGENEOUS REACTORS; MULTISCALE INTEGRATION HYBRID ALGORITHMS;

CHEMICAL REACTORS;

EID: 0031275154     PISSN: 00011541     EISSN: None     Source Type: Journal    
DOI: 10.1002/aic.690431115     Document Type: Article

References (33)

1. Allen, M. P., and D. J. Tildesley, Computer Simulation of Liquids, Oxford Science Publications, Oxford (1989).
2. Aris, R., and A. Varma, eds., The Mathematical Understanding of Chemical Engineering Systems - Selected Papers of Neal R. Amundson, Pergamon Press, Oxford (1980).
3. Baskes, M. I., R. G. Hoagland, and A. Needleman, "Summary Report: Computational Issues in the Mechanical Behavior of Metals and Intermetallics," Mater. Sci. Eng. A, 159, 1 (1992).
4. Binder, K., ed., Monte Carlo Methods in Statistical Physics, Springer-Verlag, Berlin (1986).
5. Bird, R. B., W. E. Stewart, and E. N. Lightfoot, Transport Phenomena, Wiley, New York (1960).
6. Bui, P.-A., D. G. Vlachos, and P. R. Westmoreland, "Homogeneous Ignition of Hydrogen/Air Mixtures over Platinum," Int. Symp. on Combustion, The Combustion Institute, Pittsburgh, p. 1763 (1996).
7. 2/Air Mixtures over Platinum Surfaces," Ind. Eng. Chem. Res., 36(7), 2558 (1997).
8. Canuto, C., and A. Russo, "Self-adaptive Coupling of Mathematical Models and/or Numerical Methods," Contemp. Math., 157, 35 (1994).
9. Callow, C. R. A., R. G. Bell, and J. D. Gale, "Computer Modeling as a Technique in Materials Chemistry," J. Mater. Chem., 4(6), 781 (1994).
10. Chan, T. F., Domain Decomposition Algorithms and Compulation Fluid Dynamics, Research Institute for Advanced Computer Science, NASA Ames Research Center, Moffett Field, CA (1988).
11. Chuan Kang, H., and W. H. Winherg, "Modeling the Kinetics of Heterogeneous Catalysis," Chem. Rev., 95, 667 (1995).
12. Coltrin, M. E., and R. J. Kee, "A Mathematical Model of the Gas-Phase and Surface Chemistry in GaAs MOCVD," Proc. Mater. Res. Soc., 145, 119 (1989).
13. Henderson, R., and G. E. Karniadakis, "Hybrid Spectral Element Methods for Flows over Rough Walls," Proc. Int. Symp. on Domain Decomposition Methods for Partial Differential Equations, D. E. Keyes, T. F. Chan, G. Meurant, J. S. Scroggs, and R. G. Voigt, eds., SIAM, Philadelphia, p. 485 (1991).
14. Kevrekidis, I., L. D. Schmidt, and R. Aris, Surf. Sci., 137, 151 (1984).
15. Keyes, D. E., T. F. Chan, G. Meurant, J. S. Scroggs, and R. G. Voigt, eds., Proc. Int. Symp. on Domain Decomposition Methods for Partial Differential Equations, SIAM, Philadelphia (1991).
16. Lerou, J. J., and K. M. Ng, "Chemical Reaction Engineering: A Multiscale Approach to a Multiobjective Task," Chem. Eng. Sci., 51(10), 1595 (1996).
17. Lombardo, S. J., and A. T. Bell, "A Review of Theoretical Models of Adsorption, Diffusion, Desorption, and Reaction of Gases on Metal-Surfaces," Surf. Sci. Rep., 31(1-2), 1 (1991).
18. Madhukar, A., and S. V. Ghaisas, "The Nature of Molecular-beam Epitaxial-growth Examined via Computer-simulations," CRC Crit. Rev. Solid State Mater. Sci., 14, 1 (1988).
19. Mountziaris, T. J., and K. F. Jensen, "Gas-phase and Surface Reaction Mechanisms in MOCVD of GaAs with Trimethyl-Gallium and Arsine," J. Electrochem. Soc., 138, 2426 (1991).
20. Song, X., L. D. Schmidt, and R. Aris, "Steady States and Oscillations in Homogeneous-Heterogeneous Reaction Systems," Chem. Eng. Sci., 46(5/6), 1203 (1991).
21. Titrowidjodjo, M., and R. Pollard, "Elementary Processes and Rate-limiting Factors in MOVPE of GaAs," J. Cryst. Growth, 93, 108 (1988).
22. van der Eerden, J. P., P. Bennema, and T. A. Cherepanova, "Survey of Monte Carlo Simulations of Crystal Surfaces and Crystal Growth," Prog. Cryst. Growth Charact., 1, 219 (1978).
23. Villermaux, J., "New Horizons in Chemical Engineering," World Congress of Chemical Engineering, San Diego (1996).
24. Vlachos, D. G., "Growth of Elongated Nanostructures," Mater. Sci. Eng. A, 204(1-2), 90 (1995a).
25. Vlachos, D. G., "Instabilities in Homogeneous Nonisothermal Reactors: Comparison of Deterministic with Monte Carlo Simulations," J. Chem. Phys., 102(4), 1781 (1995b).
26. Vlachos, D. G., "Homogeneous-Heterogeneous Oxidation Reactions over Platinum and Inert Surfaces," Chem. Eng. Sci., 51(10), 2429 (1996).
27. Vlachos, D. G., and P.-A. Bui, "Catalytic Ignition and Extinction of Hydrogen: Comparison of Simulations and Experiments," Surf. Sci., 364(3), L625 (1996).
28. Vlachos, D. G., L. D. Schmidt, and R. Aris, "The Effects of Phase Transitions, Surface Diffusion, and Defects on Surface Catalyzed Reactions: Oscillations and Fluctuations," J. Chem. Phys., 93, 8306 (1990).
29. Vlachos, D. G., L. D. Schmidt, and R. Aris, "The Effect of Phase Transitions, Surface Diffusion, and Defects on Heterogeneous Reactions: Multiplicities and Fluctuations," Surf. Sci., 249, 248 (1991).
30. Vlachos, D. G., L. D. Schmidt, and R. Aris, "Spatial and Temporal Patterns in Catalytic Oscillations," Physica A, 188, 302 (1992).
31. Vlachos, D. G., L. D. Schmidt, and R. Aris, "Kinetics of Faceting of Crystals in Growth, Etching, and Equilibrium," Phys. Rev. B, 47, 4896 (1993).
32. Westmoreland, P. R., and K. R. Cox, "Computational Chemistry and Its Industrial Applications," AIChE Meeting, San Francisco (1994).
33. Ziff, R. M., E. Gulari, and Y. Barshad, "Kinetic Phase Transitions in an Irreversible Surface-Reaction Model," Phys. Rev. Lett., 56(24), 2553 (1986).