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Chemistry and Computational Fluid Dynamics Studies of Energy Systems
Chemistry and Computational Fluid Dynamics Studies of Energy Systems
<p>This project will address multiple questions in various systems of relevance to energy with the tools of quantum chemistry, molecular dynamics, computational fluid dynamics (CFD), and finite element modeling. This work will include the following: (1) multiple projects related to quantum mechanical calculations for catalyst design and understanding of chemical reactions relevant to biomass deoxygenation relevant to thermochemical biofuel production, (2) CFD simulations related to process and reactor design for pyrolysis and catalytic upgrading of bio-oil vapors to fuels, and (3) understanding of the plant cell wall and transport of species therein across multiple length and time scales using finite element modeling. Each of these projects will use a wide range of scientific software packages that exhibit good performance on the Nexus resources.</p>
