MS&E Colloquium - Prof. Mark Tuckerman, New York University
Date: April 23, 2010 from 2:00 pm to 3:00 pm EDT
Location: 214 S. W. Mudd
Contact: For further information regarding this event, please contact Chad Gurley by sending email to cg2029@columbia.edu .
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Proton transport in aqueous and non-aqueous media studied by first-principles molecular dynamics

Prof. Mark Tuckerman, New York University

 

Proton transport in aqueous and non-aqueous hydrogen-bonded media has long been an area of intense study due to its fundamental importance in emerging energy technologies such as hydrogen fuel cells and in biological problems such as proton pumping.  Our understanding of proton transport phenomena is based on the concept structural diffusion of a topological defect in the hydrogen bond network originally proposed by C. J. T. von Grotthuss in 1806.  Within this picture, long-range proton transport is driven by specific structural rearrangements in the local hydrogen bonding environment, however, pinning down the specific microscopic mechanisms in different media remains an immense challenge that has an immediate impact on the problem of designing novel materials for enhancing the proton transport process.  In this talk, I will show how first-principles molecular dynamics, employing a density functional theory description of the electronic structure, has contributed to our understanding of proton transport phenomena in a variety of systems including bulk water, water confined in functionalized carbon nanotubes, liquid and solid acids, and acid hydrates.  I will also explore the complementary problem of hydroxide transport in aqueous media and show that "mirror image" or "proton hole" ideas usually invoked to explain hydroxide mobility do not apply.

Host: Chris Marianetti