Predictive detailed kinetic modeling of complex reacting systems.
The common thread to our diverse research projects is automating the construction of detailed microkinetic models – models comprising dozens, hundreds, thousands, or even hundreds of thousands, of intermediate chemical species and elementary reactions. Most of our projects in some way involve the open-source Reaction Mechanism Generator software “RMG”. We also run Density Functional Theory (DFT) calculations, employ Machine Learning (ML), perform Uncertainty Quantification (UQ), and Global Sensitivity Analysis (GSA). We apply these tools to challenges in fields such as combustion, PFAS remediation, heterogeneous catalysis, and electrochemistry.
- Electrochemical Reduction of CO2
Using green electricity to turn CO2 into renewable fuels and chemicals….