Automated MUltiscale simulation environment
Albert Sabadell‐Rendón, Kamila Kaźmierczak, Santiago Morandi, Florian Euzenat, Daniel Curulla‐Ferré, Núria López
Abstract
hydrogenation to methanol. The results show that AMUSE allows the computational investigation of heterogeneous catalytic reactions in a comprehensive way, providing essential information for catalyst design from the atomistic to the reactor scale level.
Topics & Concepts
Computer scienceMachine Learning in Materials ScienceZeolite Catalysis and SynthesisCatalysis and Oxidation Reactions