Thursday, February 8, 2018
2:00 - 3:00 pm
Speaker: Dr. Tao Wei, Howard University
Understanding of interfacial phenomena is crucial to the development of functional materials and bio-technologies. We use bottom-up simulations combined with experiments to develop functional materials and biotechnologies. In the first project, we investigated high-temperature hydrocarbon cracking on silicon carbon (SiC) materials. Our simulations showed that the presence of water, typically added in industrial pyrolysis, turns out to be corrosive to the SiC(001) surface, particularly on the C-faces where the temperature is greater than 1500 K. The phase separation between carbonaceous materials and oxidized silicon atoms occurs, leading to the coking formation of crosslinked-graphene-like polycyclic aromatic hydrocarbon. In the second project, a novel and effective method of Transient Induced Molecular Electronic Spectroscopy (TIMES) was developed to measure protein-ligand interactions through the electrode surfaceís electric polarization in relevant physiological condition for applications in drug discovery. Our combined computational fluid dynamics (CFD) and atomistic simulations elucidated that ligand binding affects proteinís structure and stability, producing different adsorption orientations and surface polarizations coupled with transition-state surface mass transfer, to give the characteristic TIMES signals for the measurement of protein-ligand binding affinity.
Tao Wei is an assistant professor in the Chemical Engineering Department at Howard University. Wei received his Ph.D. in Chemical Engineering (CHE) and Materials Science from the University of Southern California. He did his postdoctoral research in the Biomedical Engineering Department at Northwestern University and CHE at the University of Pennsylvania. He has made significant advances in the field of multiscale simulations. Currently, his research focuses on employing quantum and atomistic simulations in the development of functional materials and biotechnologies.