Multiscale methods in solvated systems: From interfaces to biosensors

DIPC Seminars

NOTICE THE CHANGE OF DATE!! Alexandre Reily Rocha, Insitute for Theoretical Physics, State University of São Paulo
Donostia International Physics Center
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Multiscale methods in solvated systems: From interfaces to biosensors 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