Mixed-Gen Season 3 – Session 4: Simulation and modelling of electrochemical interfaces and capacitors
On-line, hosted by CECAM-HQ
The Mixed-Gen on-line series is aimed mainly at PhD students and researchers in their first post-doc. Our goal is to continue providing a venue for these young scientists to share their work, get expert feedback and have an opportunity to strengthen scientific relations within the CECAM community and beyond.
Sessions consist of two parts. In the first, publicly available on Zoom, an experienced speaker and two/three young scientists present talks. In the second, accessible only to registered participants, posters are presented in a GatherTown room.
More detailed information on the program will appear on this page closer to the date of the event.
Links for the session:
To register use the Participate tab on this page
If you do not have a CECAM account register by clicking here...and welcome to CECAM!
Submission of posters
(Please note that - at least for the time being - we shall accept posters only from PhD students or researchers in their first two post-docs)
Register for the session as described above.
After your application is accepted, you will be able to submit a poster. In the CECAM page for this event, go to “My participation” tab and click on “Add a poster”, providing title and abstract following the recommended format. On the same form you can upload your poster file in png or jpg as soon as it is ready. These formats are strict to enable showing of the poster in the Gather session. If the poster file is not ready at the moment of submitting your abstract, you can upload it later by editing your submission (Go to “My participation” tab and click three vertical dots on “Actions” column on table “My posters”). Please upload your poster as soon as possible to enable a decision from the selection committee - see below.
Please note that posters will be visible in the Gather room associated with this session until the end of the series (June 2023) unless otherwise requested.
DEADLINE FOR SUBMISSION: TEN DAYS BEFORE THE EVENT
Selection of posters
Posters will be selected by the event organisers with the support of our main speaker and experts who will take part in the poster session.
Selection of the talks by PhD or first year postdocs
These contributions, to be broadcasted in the Zoom webinar in the first part of the event, will be selected, after a preliminary screening by the organisers, the main speaker and guest experts, from the posters selected for the Gather session. Please tick “No” to the question “Upgrade to talk?” in your application if you DO NOT WANT your poster to be considered for upgrade to a talk.
THE DECISION ON THE POSTER AND THE OUTCOME OF THE SELECTION OF THE TALKS WILL BE COMMUNICATED AT THE LATEST FOUR DAYS BEFORE THE EVENT
POSTER SUBMISSIONS BEYOND THIS DEADLINE WILL BE ACCEPTED BUT NOT CONSIDERED FOR UPGRADE TO TALK. SUBMISSION WILL BE DEFINITELY CLOSED FOUR DAYS BEFORE THE EVENT.
SESSION 4. Title and abstract of talks
Electrode/electrolyte interfaces: from electronic response to interfacial structure, dynamics and thermodynamics using classical molecular dynamics simulations
Benjamin Rotenberg , Sorbonne University
Many key industrial processes, from electricity production, conversion, and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte solution, summarized by the concept of an electric double layer, with the accumulation/depletion of electrons on the metal side and of ions on the liquid side. While electrostatic interactions play an essential role in the structure, thermodynamics, dynamics, and reactivity of electrode-electrolyte interfaces, these properties also crucially depend on the nature of the ions and solvent, as well as that of the metal itself. Such interfaces pose many challenges for modeling because they are a place where quantum chemistry meets statistical physics. In this presentation I will review recent advances in the description and understanding of electrode-electrolyte interfaces with classical molecular simulations, and discuss in particular how to include some features of the electronic response in such simulations and their consequences on the interfacial properties.
 A. Marin-Laflèche, M. Haefele, L. Scalfi, A. Coretti, T. Dufils, G. Jeanmairet, S. Reed, A. Serva, R. Berthin, C. Bacon, S. Bonella, B. Rotenberg, P. Madden, M. Salanne, JOSS., 5, 2373 (2020)
 L. Scalfi, D. Limmer, A. Coretti, S. Bonella, P. Madden, M. Salanne, B. Rotenberg, Phys. Chem. Chem. Phys., 22, 10480-10489 (2020)
 L. Scalfi, M. Salanne, B. Rotenberg, Annu. Rev. Phys. Chem., 72, 189-212 (2021)
 G. Jeanmairet, B. Rotenberg, M. Salanne, Chem. Rev., 122, 10860-10898 (2022)
First-principles barrier simulations with implicit solvation model and electro-chemical potential
Mouyi Weng, Nicola Marzari, EPFL
Barrier simulation in real electrochemical condition is challenge due to the solvent environment and the electrochemical potential. Implicit solvation model  and Poisson-Boltzmann equations  can be implemented in density functional theory (DFT) for systems in solvent and electrolyte environment. Grand-canonical DFT can be used for a constant potential simulation . With a latest grand-canonical self-consistent charge mixing method , DFT simulation with constant potential condition can be implemented. Here, combining with nudged elastic band (NEB) method , we tried to expand the constant potential DFT to barrier calculation. Formulas for forces and NEB in grand canonical functions are derived. Tests applications in real reactions (HER, ORR) are still in progress.
 O. Andreussi, I. Dabo, N. Marzari, The Journal of Chemical Physics, 136, 064102 (2012)
 G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, S. Goedecker, The Journal of Chemical Physics, 144, 014103 (2016)
[3 ]N. Hörmann, O. Andreussi, N. Marzari, J. Chem. Phys., 150, 041730 (2019)
 R. Sundararaman, W. Goddard, T. Arias, The Journal of Chemical Physics, 146, 114104 (2017)
 G. Henkelman, B. Uberuaga, H. Jónsson, The Journal of Chemical Physics, 113, 9901-9904 (2000)
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane
Geoffrey Monet, Marie-Laure Bocquet, Lydéric Bocquet, ENS Paris
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these systems in terms of nanofluidic and ionic transport. In this work, we introduce a novel unified methodology for Non-Equilibrium classical Molecular Dynamic simulations (NEMD), allowing to apply likewise pressure, chemical potential and voltage drops across nanoporous membranes and quantifying the resulting observables characterizing confined liquid transport under such external stimuli. We apply the NEMD methodology to study a new type of synthetic Carbon NanoMembranes (CNM), which have recently shown outstanding performances for desalination, keeping high water permeability while maintaining full salt rejection. The high water permeance of CNM, as measured experimentally, is shown to originate in prominent entrance effects associated with negligible friction inside the nanopore. Beyond, our methodology allows to fully calculate the symmetric transport matrix and the cross-phenomena such as electro-osmosis, diffusio-osmosis, streaming currents, etc. In particular, we predict a large diffusio-osmotic current across the CNM pore under concentration gradient, despite the absence of surface charges. This suggests that CNMs are outstanding candidates as alternative, scalable membranes for osmotic energy harvesting.
Ignacio Pagonabarraga (University of Barcelona) - Organiser
Sara Bonella (CECAM HQ) - Organiser
Andrea Cavalli (CECAM HQ) - Organiser