RAPID Reaction Software Ecosystem

Intensified processes are spatially and/or temporally coupled systems needing new modeling tools that go beyond systems analysis, and integrate reactor models with molecular scale models of chemical reactions. Current software at the quantum scale (density functional theory (DFT)) and the reactor scale (e.g., CFD) are widespread. In contrast, kinetics codes, especially for heterogeneous catalysis are at the proof-of-concept level due to outstanding technical barriers. This project will overcome these barriers by integrating existing software components and building missing ones from available prototypes. It will develop an open-source chemical kinetics software and data hub (OpenCK) as a transformative, cross cutting platform to address one of the most pressing gaps in process intensification (PI) and modular chemical process intensification (MCPI), namely the lack of a kinetics multiscale modeling software to plug and play (i.e., analyze, design, optimize, control), along with an associated hub of documented and validated models and data, a catalyst discovery ‘engine’, and toolkits for error analysis and assimilation of experimental data.