Mapping Reactive Flow Patterns in Monolithic Nanoporous Catalysts
  The development of high-efficiency porous catalyst membranes critically depends on our understanding of where the majority of the chemical conversions occur within the porous structure. This requires mapping of chemical reactions and mass transport inside the complex nano-scale architecture of porous catalyst membranes which is a multiscale problem in both the temporal and spatial domain. To address this problem, we developed a multi-scale mass transport computational framework based on the Lattice Boltzmann Method (LBM) that allows us to account for catalytic reactions at the gas-solid interface by introducing a new boundary condition. In good agreement with experiments, the simulations reveal that most catalytic reactions occur near the gas-flow facing side of the catalyst membrane if chemical reactions are fast compared to mass transport within the porous catalyst membrane. 
Giacomo Falcucci and Sauro Succi and Andrea Montessori and Simone   Melchionna and Pietro Prestininzi and Cedric Barroo and ...
physics.flu-dyn cond-mat.mtrl-sci physics.chem-ph physics.comp-ph