Towards a particle based approach for multiscale modeling of heterogeneous catalytic reactors

Particle based approaches are one of the recent modeling techniques to overcome the computational limitation in multiscale modeling of complex processes, for example a heterogeneous catalytic reactor. We propose an efficient model for a chemical reactor where hydrodynamics of the solvent is determined by Stochastic Rotation Dynamics and a...

Deactivation kinetics of solid acid catalyst with laterally interacting protons

Particle-based modeling of heterogeneous chemical kinetics including mass transfer

Connecting the macroscopic world of continuous fields to the microscopic world of discrete molecular events is important for understanding several phenomena occurring at physical boundaries of systems. An important example is heterogeneous catalysis, where reactions take place at active surfaces, but the effective reaction rates are...