(11j) Unified Multiscale Modeling for Catalysis: From Atomistic Insights to Reactor Design

In recent decades, complex screening studies have emerged to better understand structure-activity relationships for a wide array of materials and molecules. Not only can our multiscale modeling strategy optimize reaction processes, but it can also accelerate the discovery of novel catalysts.

Under the framework of the EU-funded ReaxPro project (https://www.reaxpro.eu), we have developed a multiscale modeling workflow that combines the versatility of the Amsterdam Modeling Suite (AMS) for atomic-scale simulations (including density functional theory (DFT) and machine learning potentials), automated energy landscape explorations with EON (https://theory.cm.utexas.edu/eon/), and Zacros (https://zacros.org) for dynamic modeling of heterogeneous catalysis. This seamless workflow is enhanced by an intuitive graphical interface and automatic search methodologies for transition states at different levels of theory. In particular, our recent integration of Quantum Espresso (https://www.quantum-espresso.org) with AMS allows us to leverage its advanced DFT capabilities, enabling highly accurate energy barrier calculations.

Our strategy enables the exploration of vast chemical spaces using accurate atomistic simulations. We aim to create a user-friendly platform that provides a comprehensive multiscale modeling framework, from atomistic level to continuum modeling of catalytic materials and reactors. This workflow has the potential to revolutionize the catalysis industry by significantly reducing the time and cost of discovering optimal conditions and materials. We will present illustrative examples of different catalytic processes and the current status of integration with the Computational Fluid Dynamics code CatalyticFoam (https://www.catalyticfoam.polimi.it) to bridge the gap to reactor-scale modeling.