2006
DOI: 10.1002/aic.11030
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A multiscale scheme for modeling catalytic flow reactors

Abstract: in Wiley InterScience (www.interscience.wiley.com).A multiscale modeling approach was developed to capture concentration variations in the fluid in two dimensions for catalytic flow reactors. The methodology couples continuum descriptions of the fluid phase and kinetic Monte Carlo simulations of the catalyst domain. A number of catalytic domains, placed as patches along the length of the reactor, were solved using kinetic Monte Carlo (kMC) and linked with a finite difference (FD) solver for the fluid phase. Pa… Show more

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Cited by 31 publications
(42 citation statements)
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“…(1) Another approach is given by Crank [7] and provides two equations, which describe the effective diffusion coefficients in combinations of individual layers of a composite transverse and parallel to the flow direction, resulting in series and parallel formulas (see (2) and (3)):…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…(1) Another approach is given by Crank [7] and provides two equations, which describe the effective diffusion coefficients in combinations of individual layers of a composite transverse and parallel to the flow direction, resulting in series and parallel formulas (see (2) and (3)):…”
Section: Introductionmentioning
confidence: 99%
“…Second, local scale limits are defined and used in multiscale models (see [2][3][4][5]). Analysis of the local mass transfer processes occurring at individual geometric characteristics (pore constrictions, pore openings, and transition from macropores to mesopores) is not possible with either of the two approaches.…”
Section: Introductionmentioning
confidence: 99%
“…simulated. 15,16 In this work we will investigate such a combined multi-scale approach and we intend to simulate reactors of large sizes (i.e., the characteristic lengths of this reactor should be larger than the mean free path of the molecules in the reactor) at steady state conditions with a molecular resolution. In CFD simulations the reaction mixture is viewed as a continuum so that these large length scales can be simulated, but it misses the molecular resolution that is needed to model the reactions on catalysts' surfaces.…”
Section: Introductionmentioning
confidence: 99%
“…In recent studies it was shown that both simulation techniques can be coupled such that the advantages of both are exploited. [3][4][5][6][7][8][9][10][11][12][13][14][15][16] In such a method the concentration of all reactive species are obtained from CFD calculations, which require the reaction rates of these species as a boundary condition. Naturally, the rates depend on the concentrations and have to be obtained from kMC simulations.…”
Section: Introductionmentioning
confidence: 99%
“…[18,19] Averaged over a sufficiently large catalyst surface area the TOF output can then for example be used as input for macroscale simulations of heat and mass transport in a given reactor geometry. [20][21][22][23][24][25][26][27] The traditional and still prevalent microkinetic approach employs a mean-field approximation to solve the master equation, and then only accounts for average surface coverages of the different reaction intermediates at the active surface. In case of heterogeneous arrangement of active sites, strong lateral interactions among the adsorbed species, or diffusion limitations, this approximation is known to break down and lead to qualitatively wrong results [19,28,29].…”
Section: Introductionmentioning
confidence: 99%