The overarching goal of our group is to develop new methods to extract sustainable fuels and chemicals from plants. Our approach has been to develop and apply computational tools to both biological and chemical conversion processes as part of an iterative ‘model-validate-predict’ design process for de novo catalysts. With its high carbon and hydrogen content, lignocellulosic biomass presents an alternative to petroleum as a nearly carbon-neutral precursor to upgraded liquid fuels. I will present some representative results in designing new catalysts for biological and chemocatalytic processes of biomass.

Our group has introduced a “Fuel property first” design approach to reduce emissions and increase performance. Traditional approaches for developing these mechanistic models require many years for each new molecule, a pace that is poorly suited to the large-scale search for new bioderived blendstocks. We have developed a quantitative structure-property relationship (QSPR) model for sooting tendency based on the experimental yield sooting index (YSI), developed by collaborators at Yale (Prof. L. Pfefferle and Dr. C. McEnally). This is the first fuel property predictive tool using ML (Machine Learning) approaches in combustion research. We have started to build kinetic mechanisms of soot precursor formation during combustion using DFT and flow reactor experiments (collaboration with Dr. R. McCormick, NREL) to show how the fundamental chemistry affects this practical engineering problem..

 

Raul visited our group in 2021 summer, and he has joined our group as a postdoc since October 2022! Welcome back, Raul!

Raul was born in Granada, Spain. He finished his undergrad studies in chemical engineering in 2016. He then moved to the Universitat Rovira i Virgili (URV) and the Institut Català d’Investigació Química (ICIQ) where he carried out his M.S. and PhD studies focusing on computational chemistry. Under the supervision of Prof. Feliu Maseras and Dr. Maria Besora he successfully defended his PhD in 2022. His PhD focused on the study of the formation mechanism of organic cage compounds, specifically the CC1 Imine cage. In his spare time, he enjoys learning new languages and reading.