Automated Multiscale Universal Simulation Environment

Multiscale techniques should allow for the integration of detailed atomistic information on materials and reactions to predict the catalytic performance of full-scale reactors. Although many attempts have been presented in the literature, difficulties still appear. These challenges are grouped into two main groups: catalytic complexity and differences between time and length scales of chemical and transport phenomena. Here, we introduce AMUSE (Automated Multiscale Universal Simulation Environment), which allows for building a seamless Multiscale modeling workflow. Starting from Density Functional Theory (DFT) data and automated analysis of the reaction networks through graph theory, microkinetic modeling is integrated into a standard open-source Computational Fluid Dynamics (CFD) code. We present technologically relevant case studies to demonstrate the capabilities of AMUSE by applying it to the CO2 hydrogenation on In2O3-based catalysts and isopropanol dehydrogenation on two Co facets.