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Accounting for Metallicity, Polarization of the Electrolyte, and Redox reactions in computational Electrochemistry

Total Cost €


EC-Contrib. €






 AMPERE project word cloud

Explore the words cloud of the AMPERE project. It provides you a very rough idea of what is the project "AMPERE" about.

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Project "AMPERE" data sheet

The following table provides information about the project.


Organization address
city: PARIS
postcode: 75006
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country France [FR]
 Total cost 1˙588˙768 €
 EC max contribution 1˙588˙768 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2017-COG
 Funding Scheme ERC-COG
 Starting year 2018
 Duration (year-month-day) from 2018-04-01   to  2023-03-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    SORBONNE UNIVERSITE FR (PARIS) coordinator 1˙588˙768.00


 Project objective

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. My objective 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 I 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.


List of deliverables.
Data Management Plan Open Research Data Pilot 2020-02-27 14:54:34

Take a look to the deliverables list in detail:  detailed list of AMPERE deliverables.


year authors and title journal last update
List of publications.
2020 Laura Scalfi, David T. Limmer, Alessandro Coretti, Sara Bonella, Paul A. Madden, Mathieu Salanne, Benjamin Rotenberg
Charge fluctuations from molecular simulations in the constant-potential ensemble
published pages: , ISSN: 1463-9076, DOI: 10.1039/c9cp06285h
Physical Chemistry Chemical Physics 2020-02-19
2019 Thomas Dufils, Guillaume Jeanmairet, Benjamin Rotenberg, Michiel Sprik, Mathieu Salanne
Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode
published pages: , ISSN: 0031-9007, DOI: 10.1103/physrevlett.123.195501
Physical Review Letters 123/19 2019-12-16
2019 Trinidad Méndez-Morales, Nidhal Ganfoud, Zhujie Li, Matthieu Haefele, Benjamin Rotenberg, Mathieu Salanne
Performance of microporous carbon electrodes for supercapacitors: Comparing graphene with disordered materials
published pages: 88-92, ISSN: 2405-8297, DOI: 10.1016/j.ensm.2018.11.022
Energy Storage Materials 17 2019-10-07
2019 Guillaume Jeanmairet, Benjamin Rotenberg, Daniel Borgis, Mathieu Salanne
Study of a water-graphene capacitor with molecular density functional theory
published pages: 124111, ISSN: 0021-9606, DOI: 10.1063/1.5118301
The Journal of Chemical Physics 151/12 2019-10-07
2019 Nicolas Dubouis, Chanbum Park, Michaël Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, Benjamin Rotenberg
Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/H 2 O Phase Diagram
published pages: 640-643, ISSN: 2374-7943, DOI: 10.1021/acscentsci.8b00955
ACS Central Science 5/4 2019-10-07
2019 Guillaume Jeanmairet, Benjamin Rotenberg, Maximilien Levesque, Daniel Borgis, Mathieu Salanne
A molecular density functional theory approach to electron transfer reactions
published pages: 2130-2143, ISSN: 2041-6520, DOI: 10.1039/c8sc04512g
Chemical Science 10/7 2019-10-07
2018 Zhujie Li, Guillaume Jeanmairet, Trinidad Méndez-Morales, Benjamin Rotenberg, Mathieu Salanne
Capacitive Performance of Water-in-Salt Electrolytes in Supercapacitors: A Simulation Study
published pages: 23917-23924, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b07557
The Journal of Physical Chemistry C 122/42 2019-10-07

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