(558bo) Reaction Software Ecosystem and Data Hub for Heterogeneous Catalysis

Authors: 
Lym, J., University of Delaware
Wittreich, G. R., University of Delaware
Gupta, U., University of Delaware
Medasani, B., University of Delaware
Vlachos, D. G., University of Delaware
Complex reaction mechanisms are found in a variety of engineered and natural chemical systems ranging from petroleum processing to atmospheric chemistry. A fundamental understanding of these mechanisms is essential for studying newer feedstock and industrial processes, for example in biomass and shale gas processing. Computational tools are a valuable tool for understanding, predicting and optimizing the underlying phenomena in these systems. Furthermore, having a centralized database for catalytic data allows researchers to disseminate their findings to the wider community.

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 users’ 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 species’ 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.