Multiscale methods in solvated systems: From interfaces to biosensors
DIPC Seminars
- Speaker
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NOTICE THE CHANGE OF DATE!! Alexandre Reily Rocha, Insitute for Theoretical Physics, State University of São Paulo
- When
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2019/01/22
13:00 - Place
- Donostia International Physics Center
- Add to calendar
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iCal
Solvated systems appear in a number of applications, from electrochemistry to
biosensors. At the same time it is a complex system from a number of aspects.
In electrochemical cells, the structure and properties of liquid/solid
interfaces is tantamount to a number of processes from catalysis to
photovoltaics. At the same time, in the design of electronic biosensors the
inclusion of complex biomolecules introduces extra degrees of freedom.
Realistic computer simulations of these types of devices is demanding. The
fact that these systems contain a large number of atoms requiring a dynamical
treatment, and including electronic effects are just a few of the challenges.
In this talk I will discuss a few contributions we have made to this field in
general by looking at different approaches to treating, first the issue of
non-equilibrium structure and dynamics at solid/liquid interfaces, and
secondly combining density functional theory and quantum mechanics/molecular
mechanics (QM/MM) to simulate all electronic biosensors.
Host: Thomas Frederiksen