Surface Chemistry Implementation in SPPARKS
- Wednesday, 11 Aug 2021
11:09 - 11:12 EDT
- Prerecorded Video
SPPARKS is a parallel kinetic Monte Carlo (KMC) code developed by Sandia National Laboratories. Using the included 3-dimensional erbium lattice application as a template, we have developed a surface chemistry application on a 2-dimensional lattice with hopping, 1- and 2-site reactions, as well as adsorption / desorption events. For adsorption and desorption events, we have the option of coupling SPPARKS with a fluctuating hydrodynamics (FHD) code through the Multiscale Universal Interface (MUI) library. In this lightning talk, we explain our implementation and then present preliminary simulation results of CO oxidation on a Pd(100) surface.