Date: Friday, September 19, 2014 Location: Pierce 209, 29 Oxford Street, Cambridge, MA 02138---- NEW LOCATION!!! Speaker: Chris Rycroft, Assistant Professor in Applied Mathematics, Harvard SEAS Time: Informal lunch with speaker, 12:30pm. Talk, 1:00pm Title: High-throughput Screening of Crystalline Porous Materials gCal <https://www.google.com/calendar/render?cid=http://www.seas.harvard.edu/calendar/event/77951/feed.icshttp://> iCal<webcal://www.seas.harvard.edu/calendar/event/77951/feed.ics> Abstract: Crystalline porous materials, such as zeolites, contain complex networks of void channels that are exploited in many industrial applications. A key requirement for the success of any nanoporous material is that the chemical composition and pore topology must be optimal for a given application. However, this is a difficult task, since the number of possible pore topologies is extremely large: thousands of materials have been already been synthesized, and databases of millions of hypothetical structures are available. This talk will describe the development of tools for rapid screening of these large databases, to automatically select materials whose pore topology may make them most appropriate for a given application. The methods are based on computing the Voronoi tessellation, which provides a map of void channels in a given structure. This is carried out using the software library Voro++, which has been modified to properly account for three-dimensional non-orthogonal periodic boundary conditions. Algorithms to characterize and screen the databases will be described, and an application of the library to search for materials for carbon capture and storage will be discussed. Speaker bio: Chris Rycroft is an applied mathematician in the School of Engineering and Applied Sciences<http://seas.harvard.edu/> at Harvard University<http://people.seas.harvard.edu/%7Echr/www.harvard.edu>du>. His research focuses on mathematical modeling and scientific computation, particularly for interdisciplinary applications in science and engineering. He works on a variety of problems, and has collaborated in a number of fields including physics, biology, materials science, and mechanical engineering. From 2010–2013, he was a Morrey Assistant Professor in the UC Berkeley Mathematics Department<http://math.berkeley.edu/%7Echr/>r/>, and was involved in the Bay Area Physical Sciences-Oncology<http://bayareapsoc.org/> where he collaborated with several experimental groups at Berkeley and UC San Francisco on using computational modeling to understand the role of mechanical forces between cells and their environment. *********************** UPCOMING SEMINARS 10/3 Nima Dehghani (Wyss Institute, Harvard) 10/10 D.E. Shaw 10/17 Ashish Mahabal (Caltech) 10/31 Chris Miller (Brandeis & HHMI) 11/14 Bill Henshaw (Rensselaer Polytechnic Institute) 11/21 TBA Visit http://iacs.seas.harvard.edu/events to subscribe to our Google calendar, manage your subscription to this mailing list, or access video and audio recordings of previous seminars. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events