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TYC@Imperial: Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale

Dr Clotilde S. Cucinotta

Department of Chemistry, Imperial College London

Monday 19th November 2018
Time: 12.00pm
Venue: Room G05, Royal School of Mines, Imperial College London
Contact: Ms Hafiza Bibi
Tel: 0207 594 7252

Abstract:

In this talk I will introduce some issues connected with the simulation of electrified interfaces at the nanoscale focusing in particular on modelling the effect of an applied potential to an electrochemical cell. I will present some recent progress in the simulation of the double layer of the fundamental Pt-water interface and its response to changes of potential applied to the cell. If time allows, I will illustrate how combining the non-equilibrium Green functions formalism and DFT based methodologies to simulate atomic dynamics can lead to a more sophisticated description of EC phenomena.

 

Short Bio

Dr. Clotilde S Cucinotta, EPSRC fellow, early career. Following her Master in theoretical condensed matter physics and her PhD in surface functionalization with organic molecules (2006), dr. Cucinotta spent four years at ETHZ (CH), where she pioneered new molecular dynamics techniques to model mass diffusion processes and chemical transformation in solids, liquids and at their interface. Here she also matured an interest for the energy problem, studying Hydrogen storage in light weight alloys. Subsequently, dr. Cucinotta moved to Trinity College Dublin (IE) where she worked on different electron transport problems as well as on energy conversion in solid oxide fuel cells. There she also developed new models for environmental stability of 2D materials. In May 2018 dr. Cucinotta moved to Imperial College London with an independent fellowship, founded by EPSRC. Here she will establish her research group and will work to develop a new methodology to simulate electrochemical devices - such as electrochemical cells, batteries, memristors and sensors – in operation, including the effect of an applied potential and electric currents. She proposes to use this to study problems like electrochemical corrosion, water splitting, electro-migration, and redox switching.

 

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