(558bo) Reaction Software Ecosystem and Data Hub for Heterogeneous Catalysis
Due to the absence of a comprehensive multiscale chemical kinetics software suite, we propose an industrial standards software and datahub ecosystem for chemical kinetics and materials prediction. The software ecosystem includes multiple well-integrated modules to perform thermodynamic, kinetic and error analysis of a chemical reaction system. The software modules are integrated with the datahub to significantly enhance end usersâ productivity. The first-principles-based reaction mechanism generator identifies reactive fragments and active sites by learning the possible transformations based on published mechanisms. The thermochemistry estimator uses data from experiments or quantum mechanics based simulations to parameterize speciesâ thermodynamic properties and kinetic properties of reactions. The multiscale chemical kinetics module implements various reactor models commonly used in the academia and industry. The reaction path visualizer generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction. The database hosts multiple collections of catalytic data coming from variety of sources including the results from the aforementioned software modules, experiments, and literature. The utility of the proposed software ecosystem is demonstrated through multiple case studies.