Argonne National Laboratory

Upcoming Events

First Principles Multiscale Multiparadigm Methods with Applications to Materials for Catalysis, Fuel Cell, Batteries and Nanotechnology

CSE Colloquium
William A. Goddard III, California Institute of Technology
April 29, 2014 11:00AM to 12:00PM
Building 205
Advances in theoretical chemistry, computational chemistry, materials science, physics, and supercomputers are making it practical to consider first principles (de novo) predictions of important systems and processes in the Materials, Chemical, and Biological Sciences. Our approach is to build a hierarchy of models each based on the results of more fundamental methods but coarsened to make practical the consideration of much larger length and time scales.

Connecting this multi-paradigm multi-scale hierarchy back to quantum mechanics enables the application of first principles to the coarse levels essential for practical simulations of complex systems and applications, such as: Fuel cell catalysts, photovoltaics, CO2 reduction by organometallic catalysts, selective oxidation of butane to maleic anhydride, propane activation and ammoxidation catalysis, organic cathodes for Li batteries, the hydrogen evolution reaction, DNA based self-assembly of Carbon nanotube arrays and devices, and graphene electronics.