Simulations of electrochemical reactions

A postdoctoral research position is available in the frame of the ERC project “Accounting for Metallicity, Polarization of the Electrolyte, and Redox reactions in computational Electrochemistry (AMPERE)” coordinated by Mathieu Salanne. The postdoc will be one of the key members of the ERC team, and will carry out fundamental research in the development of new methods for simulating electrochemical reactions occuring in liquids. The research will be executed in the PHENIX laboratory of Sorbonne University, and involves a strong collaboration with the Maison de la Simulation (CEA / CNRS / Université Paris Saclay) for the aspects related to code development. Initially a one-year position is offered, however it is anticipated that the position will be extended for a second year to achieve a deep involvement in the ERC project.

The ERC "AMPERE" project

Applied electrochemistry plays a key role in many technologies, such as batteries, fuel cells, supercapacitors or solar cells. It is therefore at the core of many research programs all over the world. Yet, fundamental electrochemical investigations remain scarce. In particular, electrochemistry is among the fields for which the gap between theory and experiment is the largest. From the computational point of view, there is no molecular dynamics (MD) software devoted to the simulation of electrochemical systems while other fields such as biochemistry (GROMACS) or material science (LAMMPS) have dedicated tools. This is due to the difficulty of accounting for complex effects arising from (i) the degree of metallicity of the electrode (i.e. from semimetals to perfect conductors), (ii) the mutual polarization occurring at the electrode/electrolyte interface and (iii) the redox reactivity through explicit electron transfers. Current understanding therefore relies on standard theories that derive from an inaccurate molecular-scale picture. The objective of AMPERE is to fill this gap by introducing a whole set of new methods for simulating electrochemical systems. They will be provided to the computational electrochemistry community as a cutting-edge MD software adapted to supercomputers. First applications will aim at the discovery of new electrolytes for energy storage. Here we will focus on:

(1) ‘‘water-in-salts’’ to understand why these revolutionary liquids enable much higher voltage than conventional solutions

(2) redox reactions inside a nanoporous electrode to support the development of future capacitive energy storage devices.

These selected applications are timely and rely on collaborations with leading experimental partners. The results are expected to shed an unprecedented light on the importance of polarization effects on the structure and the reactivity of electrode/electrolyte interfaces, establishing MD as a prominent tool for solving complex electrochemistry problems.

Objectives

The postdoctoral researcher will:

• carry out fundamental research on the development of new methods for simulating redox reactions;
• monitor the work plan of her/his individual research project and make sure that milestones are achieved and deliverables are finalized in a timely manner;
• actively participate in research meetings with the other ERC team members;
• take part in the research meetings, seminars, etc. in the PHENIX laboratory;
• assist in the supervision of MSc and PhD students.

Selection process