Hi Group,
Here are the details of Prof. Mark Tuckerman's CCB-ITAMP seminar tomorrow.
Following the talk, Mark will be attending our group meeting and then will
be available for further discussion (4-4:45pm).
Seminar Location & Time: Friday April 19, 2pm @ Pfizer
Prof. Mark Tuckerman
Department of Chemistry and Courant Institute of Mathematical Sciences
New York University
https://files.nyu.edu/mt33/public/index.html
“Structure and transport of topological defects in hydrogen bond networks:
Studies of water and phosphates using first-principle molecular dynamics"
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 has contributed to our understanding of proton transport
phenomena in a variety of systems including aqueous acidic and basic
solutions, pure phosphoric acid, and phosphoric acid doped with water or
imidazole. It will be shown that proton transport in aqueous systems
relies largely on local fluctuations in the hydrogen bond network while
phosphate systems, by contrast, transport protons along extended, polarized
chains in a manner much closer to the original picture suggested by von
Grotthuss.
Best,
Cynthia