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[分子科学会速報14-084]  セミナー案内: Mark Tuckerman 先生
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速報発信者:志賀基之(日本原子力研究開発機構)


セミナー案内: Mark Tuckerman 先生

メーリングリストの皆様

6/23 に予定されていた Tuckerman 先生のセミナーですが、都合により、日
時が変更になりました。どなたでも参加できますので、気軽にお越し下さい
。

URL
http://www.issp.u-tokyo.ac.jp/cgi-bin/n1004_detail.cgi?c=society_tabl
e::935

原子力機構
志賀基之

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標題:     理論セミナー:Understanding the mechanisms of proton trans
port in hydrogen bonded media from first-principle molecular dynamics

日時:     2014年7月1日(火)  午後1:30〜午後2:30

場所:     物性研究所本館6階 第5セミナー室(A615)  

講師:     Mark E. Tuckerman

所属:     New York University

要旨:     Proton transport in aqueous and non-aqueous hydrogen-bonde
d
media has long been an area of intense study due to its fundamental
importance in emerging energy technologies such as hydrogen fuel cell
s
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
generally attributed to C. J. T. von Grotthuss. 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 understand
ing of proton transport phenomena in a variety of systems including
aqueous acidic and basic solutions, acid hydrate crystals, and
phosphate based materials including pure phosphoric acid and its
mixtures with heterocycles. 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. Such mechanistic studies
can help inform the process of membrane design for electrochemical
devices such as fuel cells. I will also discuss the role
autodissociation and proton conduction play in the high observed
dielectric constant of phosphoric acid.

世話人:    杉野修 (内線:63290)
e-mail: sugino :at: issp.u-tokyo.ac.jp


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