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SUMMARY:Investigating the properties of the electrode-electrolyte interfac
 e in porous carbon based supercapacitors using  idealised coarse-grained m
 odels
DTSTART:20180626T160000
DTEND:20180626T170000
DTSTAMP:20260428T182157Z
UID:7b3ac1aac8aa3eec9abef5e5cd6553e8c540a67baa1db658a16adb23
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr Céline Merlet\nCIRIMAT\, Université de Toulouse\, CNRS\nL
 ocal fluid structure and ion transport in porous materials are relevant fo
 r a number of applications including energy conversion and storage\, heter
 ogeneous catalysis and drug delivery. In all these cases\, the performance
  of the systems is highly related to the specific properties of the fluid 
 under confinement. In order to understand fundamentally the macroscopic pr
 operties of such systems\, it is essential to characterise finely the poro
 us materials used and the structural and dynamic properties of the fluid a
 dsorbed. In this presentation\, I will focus on carbon-carbon supercapacit
 ors which store energy at the\nelectrolyte/carbon interface through revers
 ible ion adsorption. I will show how molecular dynamics simulations can be
  used get a microscopic picture of the phenomena at play. In the past\, th
 ese simulations have proven useful in explaining the large capacitance inc
 rease observed when nanoporous carbons are used as electrode materials1 or
  in characterising the desolvation of ions upon confinement in the electro
 de2. Nevertheless\, the relationship between the carbon structure\, the el
 ectrolyte nature and the electrochemical performance is still unclear. In 
 the present work\, we use molecular dynamics simulations to investigate th
 e structural and dynamic properties of concentrated electrolytes in contac
 t with various porous carbons (ordered3 and disordered4). The concentrated
  electrolyte is represented using a simple coarse-grained model which allo
 ws us to tune its characteristics (e.g. ion size\, ion charge) and analyse
  the effect of such variations on the properties of the system. In particu
 lar\, we determine the radial distribution functions of the ions inside th
 e carbon and the diffusion coefficients of the various species. I will als
 o introduce the lattice models we are developing to bridge the gap between
  molecular simulations and experiments. These models\, versatile and very 
 computationnally efficient\, allow us to reach experimental length and tim
 escales and predict useful quantities such as quantities of adsorbed ions\
 , NMR spectra or tortuosities5\,6.\n\n1 C. Merlet\, B. Rotenberg\, P. A. M
 adden\, P.-L. Taberna\, P. Simon\, Y. Gogotsi\, and M. Salanne\, Nature Ma
 ter. 11 (2012) 306.\n2 C. Merlet\, C. Péan\, B. Rotenberg\, P. A. Madden\
 , B. Daffos\, P.-L. Taberna\, P. Simon\, and M. Salanne\, Nature Commun. 4
  (2013) 2701.\n3 V. L. Deringer\, C. Merlet\, Y. Hu\, T. H. Lee\, J. A. Ka
 ttirtzi\, O. Pecher\, G. Csányi\, S. R. Elliott and C. P. Grey\, Chem. Co
 mmun. in press.\n4 J. C. Palmer\, A. Llobet\, S.-H. Yeon\, J. E. Fischer\,
  Y. Shi\, Y. Gogotsi\, and K. E. Gubbins\, Carbon 48 (2010) 1116.\n5 C. Me
 rlet\, A. C. Forse\, J. M. Griffin\, D. Frenkel\, and C. P. Grey\, J. Chem
 . Phys. 142 (2015) 094701.\n6 A. C. Forse\, C. Merlet\, P. K. Allan\, E. K
 . Humphreys\, J. M. Griffin\, M. Aslan\, M. Zeiger\, V. Presser\, Y. Gogot
 si and C. P. Grey\, Chem. Mater. 27 (2015) 6848.
LOCATION:I17 4 K2 https://plan.epfl.ch/?room==I17%204%20K2
STATUS:CONFIRMED
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