Výsledky vyhledávání - "Céline Merlet"

On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Autor: Camille Bacon, Alessandra Serva, Céline Merlet, Patrice Simon, Mathieu Salanne

Publikováno v: Electrochimica Acta
Electrochimica Acta, 2023, 455, pp.142380. ⟨10.1016/j.electacta.2023.142380⟩

International audience; The performance of supercapacitors is governed by the structure and dynamics of ions at the solid/liquid interface. At the molecular scale, these properties result from a subtle combination of electrolyte-electrolyte and elect

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e01cef34c6cfba75852b13408d1d3654
https://doi.org/10.26434/chemrxiv-2022-v2sm6

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NMR studies of adsorption and diffusion in porous carbonaceous materials

Autor: Clare P. Grey, Céline Merlet, John M. Griffin, Alexander C. Forse

Publikováno v: Progress in Nuclear Magnetic Resonance Spectroscopy
Progress in Nuclear Magnetic Resonance Spectroscopy, Elsevier, In press, 124, pp.57. ⟨10.1016/j.pnmrs.2021.03.003⟩
Progress in Nuclear Magnetic Resonance Spectroscopy, In press, 124, pp.57. ⟨10.1016/j.pnmrs.2021.03.003⟩

Porous carbonaceous materials have many important industrial applications including energy storage, water purification, and adsorption of volatile organic compounds. Most of their applications rely upon the adsorption of molecules or ions within the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1436e8d7115ad52d10d47d062bcac8c
https://doi.org/10.1016/j.pnmrs.2021.03.003

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Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance

Autor: Céline Merlet, Patrice Simon, El Hassane Lahrar

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155, pp.184703. ⟨10.1063/5.0065150⟩
The Journal of Chemical Physics
Journal of Chemical Physics, 2021, 155, pp.184703. ⟨10.1063/5.0065150⟩

International audience; Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbon

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44a65abc176fa238a57fc768a88df49b
https://hal.archives-ouvertes.fr/hal-03388764/document

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Mesoscopic simulations of the

Autor: Anagha, Sasikumar, Anouar, Belhboub, Camille, Bacon, Alexander C, Forse, John M, Griffin, Clare P, Grey, Patrice, Simon, Céline, Merlet

Publikováno v: Physical chemistry chemical physics : PCCP. 23(30)

In situ NMR spectroscopy is a powerful technique to investigate charge storage mechanisms in carbon-based supercapacitors thanks to its ability to distinguish ionic and molecular species adsorbed in the porous electrodes from those in the bulk electr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::8cec5625c137445a8591fc71dfb28eba
https://pubmed.ncbi.nlm.nih.gov/34286771

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Probing and Interpreting the Porosity and Tortuosity Evolution of Li-O 2 Cathodes on Discharge through a Combined Experimental and Theoretical Approach

Autor: Pieter C. M. M. Magusin, Lauren E. Marbella, Clare P. Grey, Arnaud Demortière, Zeliang Su, Simon Engelke, Vincent De Andrade, Amangeldi Torayev, Céline Merlet, Alejandro A. Franco

Publikováno v: The Journal of Physical Chemistry C
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2021, ⟨10.1021/acs.jpcc.0c10417⟩
Journal of Physical Chemistry C, 2021, ⟨10.1021/acs.jpcc.0c10417⟩
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces

International audience; Li-O2 batteries offer a high theoretical discharge capacity due to the formation of light discharged species such as Li2O2 , which fill the porous positive electrode. However, in practice, it is challenging to reach the theore

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8867bc2ca9b249c25513cfd2dfb9ff0a

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Computational Insights into Charge Storage Mechanisms of Supercapacitors

Autor: Jixin Zhu, Céline Merlet, Guang Feng, Zifeng Lin, Patrice Simon, Kui Xu, Hui Shao

Publikováno v: ENERGY & ENVIRONMENTAL MATERIALS
ENERGY & ENVIRONMENTAL MATERIALS, 2020, 3 (3), pp.235-246. ⟨10.1002/eem2.12124⟩

Computational modeling methods, including molecular dynamics (MD) and Monte Carlo (MC) simulations, and density functional theory (DFT), are receiving booming interests for exploring charge storage mechanisms of electrochemical energy storage devices

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::185d7593645c209c6ccfffddce793597
https://hal.archives-ouvertes.fr/hal-02955559/document

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Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons

Autor: Chris J. Pickard, Dimitrios Kilymis, Albert P. Bartók, Céline Merlet, Alexander C. Forse

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, In press, ⟨10.1039/D0CP01705A⟩
Physical Chemistry Chemical Physics, In press, ⟨10.1039/D0CP01705A⟩

International audience; Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity of the systems under investigation usually requ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22a8a002cc5f2e27fe4fdf359ccce743
https://pubmed.ncbi.nlm.nih.gov/32537616

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Ionic Liquids under Confinement: From Systematic Variations of the Ion and Pore Sizes toward an Understanding of the Structure and Dynamics in Complex Porous Carbons

Autor: Céline Merlet, Anouar Belhboub, Patrice Simon, El Hassane Lahrar

Publikováno v: ACS Applied Materials & Interfaces
ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2019, 12 (1), pp.1789-1798. ⟨10.1021/acsami.9b16740⟩
ACS Applied Materials & Interfaces, 2019, 12 (1), pp.1789-1798. ⟨10.1021/acsami.9b16740⟩

We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients increase wit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d39158b16a01b5c2a81cb9fcf54dd75
https://oatao.univ-toulouse.fr/26441/

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