Wavelet-based spatiotemporal multiscaling in diffusion problems with chemically reactive boundary

George N Frantziskonis, Sudib K. Mishra, Sreekanth Pannala, Srdjan Simunovic, C. Stuart Daw, Phani Nukala, Rodney O. Fox, Pierre A Deymier

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Chemically reacting flows over catalytic and noncatalytic surfaces are one of the elementary operations in chemical processing plants. The underlying physical phenomena span time and length scales over several orders of magnitude, which a robust and flexible modeling framework must efficiently account for. With this purpose as the eventual goal, we propose a wavelet-based multiscale numerical framework and demonstrate it on the coupling of two prototype methods for the problem of species generated on a chemically reactive boundary and diffusing through the bulk. The two methods consider different time and length scales. The first method in this coupling, termed "fine," models the chemical reactions on the reactive boundary stochastically by the kinetic Monte Carlo method and the diffusion in the medium deterministically using relatively small time increments and small spatial discretization mesh size. The second method, termed "coarse," models both the reaction and the diffusion deterministically and uses drastically larger time increments and spatial discretization size than the fine model. The two methods are coupled by forming a spatiotemporal compound wavelet matrix that combines information about the time and spatial scales contained in them.

Original languageEnglish (US)
Pages (from-to)755-770
Number of pages16
JournalInternational Journal for Multiscale Computational Engineering
Volume4
Issue number5-6
DOIs
StatePublished - 2006

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Chemical reactions
Monte Carlo methods
Kinetics
Processing

ASJC Scopus subject areas

  • Computational Mechanics
  • Computer Networks and Communications
  • Control and Systems Engineering

Cite this

Wavelet-based spatiotemporal multiscaling in diffusion problems with chemically reactive boundary. / Frantziskonis, George N; Mishra, Sudib K.; Pannala, Sreekanth; Simunovic, Srdjan; Daw, C. Stuart; Nukala, Phani; Fox, Rodney O.; Deymier, Pierre A.

In: International Journal for Multiscale Computational Engineering, Vol. 4, No. 5-6, 2006, p. 755-770.

Research output: Contribution to journalArticle

Frantziskonis, George N ; Mishra, Sudib K. ; Pannala, Sreekanth ; Simunovic, Srdjan ; Daw, C. Stuart ; Nukala, Phani ; Fox, Rodney O. ; Deymier, Pierre A. / Wavelet-based spatiotemporal multiscaling in diffusion problems with chemically reactive boundary. In: International Journal for Multiscale Computational Engineering. 2006 ; Vol. 4, No. 5-6. pp. 755-770.
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