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 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.
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 two separate areas of catalytic materials research: the understanding of flame aerosol catalyst synthesis, and the optimization and understanding of catalytic processes, leading to catalyst design and discovery.