CoMoChEng Home

Welcome to CoMoChEng – the home of Computational Modeling in Chemical Engineering at Northeastern University. The primary focus of our research is the development of detailed microkinetic models for complex reacting systems, like combustion, heterogeneous catalysis, and bio-fuel processing.

Many important systems have very complicated chemistry, with tens of thousands of reactions happening at once. Recent advances allow these complicated reacting systems to be modeled from first principles!

We use quantum calculations to provide data for unknown species and reactions, and write software to automatically build kinetic models based on chemistry rules.
Our approach is to automate the discovery of reaction pathways, and the calculation of key parameters using ab initio quantum chemistry calculations, and novel machine learning techniques.
These first-principles models offer more insight than simple linear models, and are better for extrapolating to new temperatures and pressures.
These kinetic models will link to multi-scale models of the reactor systems so that the overall process can be understood and optimized as a whole.
Our group will automate the quantum calculations, and use them to develop rules for catalytic, heterogeneous, and liquid systems, like making biofuels!
This approach towards microkinetic model development will then contribute to the optimization and understanding of catalytic processes, leading to catalyst design and discovery, as well as combustion processes, leading to safer and greener fire suppressants, refrigerants, and fuels.