#  Mark Tuckerman 

 



####  calendar\_today Date and Time 

 **April 19, 2013** 

 02:00PM - 03:00PM EDT 

 



 

Professor Mark Tuckerman, Department of Chemistry and Courant Institute of Mathematical Sciences, New York University [https://files.nyu.edu/mt33/public/index.html&nbsp](https://files.nyu.edu/mt33/public/index.html&nbsp); "Structure and transport of topological defects in hydrogen bond networks: Studies of water and phosphates using first-principle molecular dynamics" Pfizer Lecture Hall, 12 Oxford St.

Abstract: 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.



 

 



 

 

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