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SUMMARY:Understanding the electric double-layer  from molecular dynamics -
  Mathieu Salanne\, Sorbonne Université
DTSTART:20220214T143000Z
DTEND:20220214T150000Z
UID:TALK167282@talks.cam.ac.uk
CONTACT:Dr M. Simoncelli
DESCRIPTION: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\, this is 
 due to the difficulty of combining a realistic representation of the elect
 rode electronic structure and of the electrolyte structure and dynamics. O
 ver the past decade we have developed a classical molecular dynamics code 
 that allows to simulate electrochemical cells [1]. In a first step\, the e
 lectrodes were modeled as perfectly screening metals with a constant appli
 ed potential between them. Recently\, we have extended this approach in or
 der to account for the degree of metallicity of the electrode (i.e. from s
 emimetals to perfect conductors)\, using a semi-classical Thomas-Fermi mod
 el [2]. In parallel\, we have recently shown that it is possible to replac
 e the constant applied potential method by using the finite field method t
 o a system with a slab geometry [3]. \n\nThese simulations have allowed us
  to gain strong insight on supercapacitors\, which are electrochemical dev
 ices that store the charge at the electrode/electrolyte interface through 
 reversible ion adsorption. From the comparison between graphite and nanopo
 rous carbide-derived carbon electrodes\, we have elucidated the microscopi
 c mechanism at the origin of the increase of the capacitance enhancement i
 n nanoporous carbons [4]. More recently\, we have focused on innovative el
 ectrolytes which involve small amounts of water dissolved in ionic liquids
  or organic solvents for applications in catalysis [5].\n\n\nReferences:\n
 \n[1] Marin-Laflèche\, A. et al.\, J. Open Source Softw.\, 5 (2020)\, 237
 3 https://gitlab.com/ampere2/metalwalls\n\n[2] Scalfi\, L.\, Dufils\, T.\,
  Reeves\, K.G.\, Rotenberg\, B.\, Salanne\, M.\, J. Chem. Phys.\, 153 (202
 0)\, 174704\n\n[3] Dufils\, T.\, Jeanmairet\, G.\, Rotenberg\, B.\, Sprik\
 , M.\, Salanne\, M. Phys. Rev. Lett.\, 123 (2019)\,195501\n\n[4] Salanne\,
  M. et al.\, Nat. Energy\, 1 (2016)\, 16070\n\n[5] Dubouis\, N. et al.\, N
 at. Catal.\, 3 (2020)\, 656\n
LOCATION:Venue to be confirmed
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