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 . 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.
Montessori, A., Prestininzi, P., LA ROCCA, M., Falcucci, G., Succi, S., Kaxiras, E. (2016). Effects of Knudsen diffusivity on the effective reactivity of nanoporous catalyst media. JOURNAL OF COMPUTATIONAL SCIENCE [10.1016/j.jocs.2016.04.006].