Lack of a single kinetics software that integrates molecular events into reactor scale and a data-hub to enable MCPI
The proposed software and data-hub will fill in a critical gap across chemical industry. It will catalyze innovation cycles by replacing empiricism and shorten time to market, e.g., by potentially minimizing intermediate scale-up steps, and by accelerating catalyst development. These outcomes can in turn have significant economic benefit. 10 trillion dollars of the worlds’ Gross National Product (GNP) are generated by petroleum, chemicals, energy, and food industries. Combined with the environmental sector, these sectors depend critically on catalysis. The project can, within a short time period, build the cyber-infrastructure-enabled data hub and software to accelerate these economically vital sectors of the US, including emerging distributed resources (e.g., shale gas, CO2 reduction, biogas, bioproducts), with obvious ramifications for job creation.
The University of Delaware team has extensive expertise in and is one of the inventors of modern multiscale modeling in the chemical sciences. This group is one of the very few integrating fundamental kinetic models with processing, including MCPI, with experimental microkinetics, and with fabrication of high temperature microsystems. The Dow Chemical Company will provide user expertise and feedback and evaluation on kinetic modeling and reactors.
We have completed an open source software for chemical kinetics for modeling of homogeneous and heterogeneous catalytic reactions that includes automatic conversion of density functional theory (DFT) output into thermochemistry of stable reactants, products and intermediates, and a group additivity scheme to predict thermochemistry of large compounds and/or large reaction networks from a DFT dataset of small molecules. In addition, we built a reaction mechanism generation with ab initio-based rules and produced a reaction network visualizer application.