Reaction network-centric microkinetics for a cross-disciplinary community
Minttu Smith
Microkinetic modeling plays an increasingly important role in connecting experimental observations and computational predictions in the field of catalysis. The talk will outline the basics of microkinetic modeling with the help of simple cases.
Results from a microkinetic model are often reported as figures, equations and supplementary information, and the model itself is shared (if at all) as custom scripts or as files with software-specific input formats. Thus, the underlying assumptions and modeling choices may remain difficult to inspect and interpret. This hinders the integration of experimentally measured parameters and those derived from electronic structure calculations within a common mechanistic framework, creating barriers to collaboration across disciplines and catalytic domains.
So how can mechanistic knowledge be represented in a format interpretable by researchers across disciplines while remaining rigorous and reusable?
In order to facilitate model development, comparison of competing mechanisms, and interdisciplinary collaboration in catalysis, the reaction network, rather than its numerical implementation, parametrization, or results, should be treated as the central scientific object. Furthermore, the framework itself should support data provenance and transparency in documenting results. Both goals can be achieved by adopting concepts from the Chemical Reaction Network Theory and FAIR data principles.
