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SUMMARY:Molecular Theory of Ion Transport through Liquid-Liquid Interfaces
  - Professor Akihiro Morita\, Tohoku University
DTSTART:20190429T131500Z
DTEND:20190429T141500Z
UID:TALK121441@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION: Ion transport through oil-water interfaces is relevant to var
 ious phenomena \nin analytical and electrochemistry and other related area
 s. However\, detailed \nunderstanding of the molecular mechanism of ion tr
 ansport is still a challenging issue.\nA main difficulty in studying micro
 scopic mechanism of ion transport lies in \nscarcity of experimental probe
  techniques with sufficient selectivity and sensitivity \nto the interface
  region.  Detecting structural fluctuation is even more challenging \nby e
 xperimental techniques\, though it is considered to be quite significant \
 nat liquid-liquid interfaces. Therefore\, molecular dynamics (MD) simulati
 on \ncan play important roles in exploring the details of the ion transpor
 t.  \nHowever\, it is not straightforward to characterize very soft\, dyna
 mic interfaces \nby MD simulation.  A new viewpoint is strongly desirable 
 to understand liquid-liquid\ninterfaces.\n\n  In the present work we discu
 ss the catalytic effect on the ion transport.\nIt has been known that ion 
 transport is facilitated by complex formation with ligand\, \ncalled facil
 itated ion transfer (FIT).  It is experimentally reported that even a trac
 e amount \nof some ligand species can drastically facilitate interfacial i
 on transport of hard ions \nin a catalytic manner\, though detailed molecu
 lar mechanism remained to be elucidated.  \nIn the present work we elucida
 te the mechanism by calculating multi-dimensional free energy \nsurfaces t
 hat allow for treating the ion transport and complex formation simultaneou
 sly.\nThe present work extend the concept of FIT to the system of catalyti
 c shuttling \ninvolving transient formation of local complex at interfaces
 .  \nThe MD results clarify the condition whether the catalytic effect tak
 es place or not\, \ndepending on the species of ions and ligands.
LOCATION:Unilever Lecture Theatre\,  Department of Chemistry
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