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ChBE Seminar Series: Simulations Studies of Surface Reactions
Tuesday, September 29, 2020
11:00 a.m.
via Zoom
For More Information:
Taylor Woehl

Speaker: Tao WeiAssociate Professor, Dept of Chemical Engineering, Howard University


Understanding interfacial phenomena is crucial to the development of functional materials and bio-technologies. My lab focuses on fundamental studies of interfacial phenomena and materials’ phase behavior. To achieve structure-function design, we apply multiscale simulation framework (quantum, atomistic and mesoscopic) at the interface between chemistry, physics and biology. Three projects will be presented to illustrate how we approach the different aspects of interfacial phenomena using different simulation approaches: 1) polymer membrane; 2) abiotic-biotic interfacial electron transfer (ET) and Redox; 3) silicon carbon surfaces upon pyrolysis. In the first work, molecular dynamics simulations were performed to show the relationship of crosslinked polymer membrane's microstructure, water diffusive behavior, salt-water separation and membrane surface’s biofouling. In the second project, our first-principle kinetic Monte Carlo simulations combined with atomistic simulations revealed that the interfacial behavior (orientation and structure) of outer-membrane multiple-heme protein of dissimilatory metal-reducing bacteria is key to extracellular ET and redox. In the third project, reactive forcefield molecular dynamics simulations were used to demonstrate that silicon carbon surfaces undergo hydrothermal corrosion accompanied with coking formation at high temperature during the course of pyrolysis.


Tao Wei is an associate professor of Chemical Engineering at Howard University, Washington, D.C. He joined Howard in 2017, after being a chemical engineering faculty at Lamar University, Texas. Dr. Wei got his PhD degree in Chemical Engineering from University of Southern California, and trained as a postdoctoral researcher at both Northwestern University and University of Pennsylvania. Dr. Wei’s research focuses on fundamental studies of materials interfaces, especially bio-nano hybrids, for the purpose of developing functional materials and biotechnologies to tackle challenges in health, energy and environment. To achieve optimal functional design, he combines multiscale simulation frameworks (quantum, atomistic, mesoscopic and continuum scales), theories (Statistical Mechanics and quantum), machine learning with experiments at the interface between chemistry, physics and biology. His research works have been given media highlights by NSF, XSEDE and Texas Advanced Computing Center (TACC). Dr. Wei is the recipient of NSF CAREER award in 2020. His projects on biosensor development (surface enhance Raman and dielectric spectroscopy spectrum), bio-nano interactions, abiotic-biotic interfacial Redox, and antibiofouling and fouling release materials are currently funded by NSF, NASA/JPL and ONR. To learn more, visit Dr. Wei's website:

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