Computational Science
Faculty: Davis, Hrenya, Jayaraman, Medlin, Musgrave, Sani
A significant and broad effort in modeling, simulation and theoretical research within the department reflects the importance of the computational sciences in modern chemical engineering research. Ongoing research covers a wide range of important phenomena investigated using state-of-the-art techniques ranging from classical and quantum atomistic simulations, to statistical mechanics and continuum modeling. Areas under investigation using computational techniques include catalysis, fluid dynamics, nanotechnology, particle technology, photovoltaics, polymers and proteins and specific examples include:
•Computational fluid dynamics design of gasification reactors for clean energy production
•Computational and theoretical studies of functionalized nanoparticles as fillers in polymer nanocomposites
•Computational design and prototyping of novel catalysts for hydrogen storage, methane to methanol conversion and CO2 reduction
•Computational investigations of electrochemical interfaces for fuel cell applications
•Simulations of organic functionalized quantum dots to optimize multiexciton generation for high efficiency solar cells
•Computational studies of DNA-protein binding in the repair of DNA damage
•Simulations of soil trajectories upon launching and landing of spacecraft for design of permanent lunar outpost
