Seminars & Events

CELS Seminar
"Virtual High Throughput Screening of Materials"

DATE: December 4, 2012
TIME: 1:30 PM - 2:30 PM
SPEAKER: John Low, STA - Computational Scientist
LOCATION: TCS 240, Room 4301, Argonne National Laboratory
HOST: Ray Bair

Description:
The development of improved materials is an expensive and risky venture. Although qualitative models are useful for understanding how materials perform, they cannot rank performance. It is difficult to justify the expense of an exploratory synthesis effort when the improved performance cannot be estimated. Virtual High Throughput Screening (VHTS) uses quantitative atomistic models estimate properties that correlate with experiment to rapidly screen candidate materials. VHTS will focus effort, increase efficiency, and lower the risk of a materials development effort. This talk will present results from the VHTS of zeolites for air separation and metal organic frameworks for carbon sequestration. Current efforts in the dissolution of Li-ion batteries, electrolytes for Li-Air batteries and catalysts for biomass to fuels will also be discussed.

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