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SUMMARY:Exploring the interface between carbon based materials and electro
 lytes: Insights from simulations - Dr Céline Merlet\, Université Toulous
 e 3 Paul Sabatier 
DTSTART:20211201T143000Z
DTEND:20211201T153000Z
UID:TALK160867@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Characterising precisely the structural and dynamical properti
 es of electrolytes at the interface with solids is important for a wide ra
 nge of applications. Here\, we focus on the interface between concentrated
  electrolytes and carbon surfaces\, relevant for energy storage systems su
 ch as carbon-carbon supercapacitors\, devices which store energy through i
 on adsorption at the electrode/electrolyte interface. Molecular dynamics s
 imulations is a very useful tool in this context as it allows one to get a
  microscopic picture of the phenomena at play. Using this type of simulati
 ons\, we investigated the interface between electrolytes and various carbo
 ns: planar and porous\, ordered and disordered\, with or without surface f
 unctional groups. Using coarse-grained models\, complex relationships betw
 een ion size\, pore size\, surface functionalisation\, degrees of confinem
 ent and diffusion coefficients were explored for a range of nanoporous car
 bons. In some cases\, all-atom models are needed to characterise precisely
  ion orientations and configurations\, and ultimately relate molecular sim
 ulations results with experiments (e.g. AFM). In other cases\, interpretin
 g experiments requires simulations on much larger length and time scales t
 han what is accessible with molecular simulations. In such instances mesos
 copic models can be developed. An example for the simulation of capacitanc
 e and NMR spectra will be described.
LOCATION:Zoom and Dept of Chemistry\, Wolfson Lecture Theatre
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