(2ji) Using analytical and computational chemistry to uncover chemical mechanisms of complex systems | AIChE

(2ji) Using analytical and computational chemistry to uncover chemical mechanisms of complex systems


LeClerc, H. - Presenter, Worcester Polytechnic Institute
Research Interests: The world is currently facing a multitude of challenges, including reliance on fossil fuels and never-ending waste production. Current research aims to solve both problems simultaneously, by valorizing waste to chemicals and fuels, thereby diverting waste from landfills and finding fossil fuel alternatives. The issue that remains in these solutions, however, is the sheer complexity of waste-based and bio-based wastes and materials. Solving the world’s environmental problems will take careful analysis and understanding of the fundamental chemistry governing these complex systems.

In my PhD research I have worked to understand the complex chemical mechanisms of waste-based hydrothermal liquefaction using a mixture of computational and analytical techniques. During my PhD I utilized density functional theory (DFT) coupled with microkinetic modeling to understand nitrogen intermediate chemistry in food waste HTL. This work was then compared with experimental results from GC-MS and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) to confirm molecular trends and species. Both one and two-dimensional GC alongside FT-ICR MS have been used extensively in my research to analyze biocrude and aqueous phases to determine the effect of catalyst, feedstock composition, and reaction conditions- all creating a dent in understanding the complex mixture of tens of thousands of biomass-based compounds.

Motivated by these grand challenges, my research aims to utilize kinetic modeling, computational thermodynamics, and advanced spectroscopy and spectrometry techniques to understand the mechanisms governing waste to energy.

Teaching Interests: My teaching interests span the realm of traditional kinetics and reaction engineering as well as dedicated clean energy courses. My interests lie in integrating more fundamental chemistry into traditional chemical engineering. During my PhD I have been the teaching assistant for chemical engineering design, the senior design course at WPI and am currently a co-teacher for the senior unit operations lab-based course. Since my time as a chemistry undergraduate, I have tutored and mentored students in a broad range of chemistry fields that transitioned to research-based mentoring as a graduate student.