Implementation of parcel method for surface reactions in DSMC

Abstract

The parcel concept in Direct Simulation Monte Carlo method has been added to the reaction algorithm to the DSMC solver in OpenFOAM to reduce computational demand. Parcel per cell is checked for different cell sizes and different parcel sizes to obtain the right cell size for a given system. At this cell size, diffusion of CO in O2 is simulated in a porous structure to ascertain the feasibility of this concept. After adding adsorption and reaction models, concentration profiles are obtained for different temperatures and different time steps. These profiles are compared with the single molecule algorithm written by Pesch et al. [14]. The local surface coverages and reaction rates are evaluated at a parcel size ranging from 10 to 100 to further validate the new approach. Computational time demand reduces by half at maximum parcel size to reach similar steady state results as that of the single molecule approach.