Effects of Knudsen diffusivity on the effective reactivity of nanoporous catalyst media

•Non-equilibrium effects on the reactivity of nano-catalytic samples are investigated.•Non-equilibrium effects enhance the diffusivity of the medium.•The approach provides effective reactive lengths for catalytic devices. We investigate the non-equilibrium hydrodynamic effects on the reactivity of a...

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Veröffentlicht in:Journal of computational science 2016-11, Vol.17 (P2), p.377-383
Hauptverfasser: Montessori, A., Prestininzi, P., La Rocca, M., Falcucci, G., Succi, S., Kaxiras, E.
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Sprache:eng
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Zusammenfassung:•Non-equilibrium effects on the reactivity of nano-catalytic samples are investigated.•Non-equilibrium effects enhance the diffusivity of the medium.•The approach provides effective reactive lengths for catalytic devices. We investigate the non-equilibrium hydrodynamic effects on the reactivity of a nanoporous catalytic sample. Numerical simulations using the Lattice Boltzmann Method (LBM) show that non-equilibrium effects enhance the reactivity of the porous sample, in agreement with theoretical predictions [1]. In addition, we provide a quantitative assessment of the reactivity in terms of the thickness of the reactive layer inside the nanoporous catalytic sample. Such an assessment constitutes a first step towards integrated simulations encompassing nanoscale reactivity and transport coefficients within a macroscale description of experimental relevance.
ISSN:1877-7503
1877-7511
DOI:10.1016/j.jocs.2016.04.006