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.

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 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.

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.