1:00 p.m. PhD Candidate Student Lectures (abstracts)
2:00 p.m. Keynote Lecture
3:30 p.m. Poster Judging and Reception
Professor David Sholl
School of Chemical & Biomolecular Engineering
Georgia Institute of Technology, Atlanta
Using High Throughput Computation to Accelerate Development of Materials for Scalable Energy Technologies
David Sholl is the School Chair of Chemical & Biomolecular Engineering at Georgia Tech, where he is also the Michael E. Tennenbaum Family Chair and GRA Eminent Scholar in Energy Sustainability. David’s research uses computational materials modeling to accelerate development of new materials for energy-related applications, including generation and storage of gaseous and liquid fuels and carbon dioxide mitigation. He has published over 260 peer-reviewed papers. He has also written a textbook on Density Functional Theory, a quantum chemistry method that is widely applied through the physical sciences and engineering. David is a Senior Editor of the ACS journal Langmuir. More information on David’s research group is available from www.chbe.gatech.edu/sholl
Computational modeling of materials can be a powerful complement to experimental methods when models with useful levels of predictive ability can be deployed more rapidly than experiments. Achieving this goal involves judicious choices about the level of modeling that is used and the key physical properties of the materials of interest that control performance in practical applications. I will discuss two examples of using high throughput computations to identify new materials for scalable energy applications: the use of metal-organic frameworks in membranes and gas storage and the selection of metal hydrides for high temperature nuclear applications. These examples highlight the challenges of generating sufficiently comprehensive material libraries and the potential advantages and difficulties of using computational methods to examine large libraries of materials.
Dr. Swihart will receive the 2013 Jacob F. Schoellkopf Medal, from the WNY section of the American Chemical Society for his fundamental discoveries in the field of nanoparticle synthesis and processing.
Molecular engineering of novel membrane materials for gas and vapor separations, such as CO2 capture from power plant syngas and flue gas, natural gas purifications, olefin/paraffin separations, and so on.
David Kofke and Andrew Schultz awarded for development of the etomica modules, a community-developed suite of interactive simulations helping students understand molecular origins of macroscopic behaviors. >>
Computational simulation of template-assisted self-assembly of magnetic core-shell nanoparticles into a tapered hexagonal closed-packed multilayed structure compared with corresponding image taken from the literature.