Céline Merlet

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Publications

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Dual-Continuum Models of Lithium-Ion Batteries are Fast and Accurate Alternatives to the Doyle-Fuller-Newman Approach: II. Model Extensions

Isaac B Paten , Martin Petitfrère , Céline Merlet , Romain de Loubens , Michel Quintard et al.

Journal of The Electrochemical Society, 2026, 173 (4), pp.040507. ⟨10.1149/1945-7111/ae3527⟩

Article dans une revue hal-05545639v1
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Dual-Continuum Models of Lithium-Ion Batteries are Fast and Accurate Alternatives to the Doyle-Fuller-Newman Approach: I. Derivation and Validation

Isaac B Paten , Martin Petitfrére , Céline Merlet , Romain de Loubens , Michel Quintard et al.

Journal of The Electrochemical Society, 2026, 173 (3), pp.030503. ⟨10.1149/1945-7111/ae335f⟩

Article dans une revue hal-05545633v1
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Mesoscale simulations of aqueous suspension-based electrophoretic coating process

Mélina Noblesse , Lisa Pin , Sandrine Duluard , Florence Ansart , Céline Merlet

Open Ceramics, 2025, 21, pp.100722. ⟨10.1016/j.oceram.2024.100722⟩

Article dans une revue hal-04870522v1
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Effect of Gold Substrate on the Interface between Graphene Monolayer and an Ionic Liquid

Nicolas Gaudy , Mathieu Salanne , Céline Merlet

ACS Nanoscience Au, 2025, 5 (2), pp.84 - 92. ⟨10.1021/acsnanoscienceau.4c00070⟩

Article dans une revue hal-05060836v1
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Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model

El Hassane Lahrar , Céline Merlet

Faraday Discussions, 2025, 255, pp.355. ⟨10.1039/d4fd00082j⟩

Article dans une revue hal-04759139v1
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Structural disorder determines capacitance in nanoporous carbons

Xinyu Liu , Dongxun Lyu , Céline Merlet , Matthew J A Leesmith , Xiao Hua et al.

Science, 2024, 384 (6693), pp.321-325. ⟨10.1126/science.adn6242⟩

Article dans une revue hal-04650660v1
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Operando tracking of ion population changes in the EDL electrode of a lithium-ion capacitor during its charge/discharge

Andres Parejo-Tovar , Céline Merlet , Paula Ratajczak , François Béguin

Energy Storage Materials, 2024, 73, pp.103810. ⟨10.1016/j.ensm.2024.103810⟩

Article dans une revue hal-04759150v1
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Dynamics and Energetics of Ion Adsorption at the Interface between a Pure Ionic Liquid and Carbon Electrodes

Nicolas Gaudy , Mathieu Salanne , Céline Merlet

Journal of Physical Chemistry B, 2024, 128 (20), pp.5064-5071. ⟨10.1021/acs.jpcb.4c01192⟩

Article dans une revue hal-04650682v1
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MXene Inks for High‐Throughput Printing of Electronics

Sina Abdolhosseinzadeh , René Schneider , Mohammad Jafarpour , Céline Merlet , Frank Nüesch et al.

Advanced Electronic Materials, 2024, pp.2400170. ⟨10.1002/aelm.202400170⟩

Article dans une revue hal-04759094v1

Materials challenges for supercapacitors

Hyun-Kyung Kim , Aiping Yu , Magda Titirici , Céline Merlet , Yihua Gao et al.

APL Materials, 2023, 11 (7), ⟨10.1063/5.0162575⟩

Article dans une revue hal-04303273v1
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On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

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

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

Article dans une revue hal-04131515v1
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Insights into the effect of oxygen functional groups on the heterogeneous electron transfer at activated carbons from scanning electrochemical microscopy

Giovanna Franklin , El-Mahdi Halim , Céline Merlet , Pierre-Louis Taberna , Patrice Simon

Electrochimica Acta, 2023, 465, pp.142944. ⟨10.1016/j.electacta.2023.142944⟩

Article dans une revue hal-04235008v1
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Mieux comprendre l’adsorption dans les matériaux poreux carbonés : modélisation multi-échelle appliquée à la spectroscopie RMN

Céline Merlet

L'Actualité Chimique, 2023

Article dans une revue hal-04268559v1
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Investigating particle size effects on NMR spectra of ions diffusing in porous carbons through a mesoscopic model

Anagha Sasikumar , Céline Merlet

Solid State Nuclear Magnetic Resonance, 2023, 126, pp.101883. ⟨10.1016/j.ssnmr.2023.101883⟩

Article dans une revue hal-04130794v1
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Understanding the Chemical Shifts of Aqueous Electrolyte Species Adsorbed in Carbon Nanopores

Anagha Sasikumar , John Griffin , Céline Merlet

Journal of Physical Chemistry Letters, 2022, 13 (38), pp.8953-8962. ⟨10.1021/acs.jpclett.2c02260⟩

Article dans une revue hal-03792747v1
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Elucidating Curvature-Capacitance Relationships in Carbon-Based Supercapacitors

Jannes Seebeck , Céline Merlet , Robert Meissner

Physical Review Letters, 2022, 128 (8), pp.086001. ⟨10.1103/physrevlett.128.086001⟩

Article dans une revue hal-03588862v1
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NMR studies of adsorption and diffusion in porous carbonaceous materials

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

Progress in Nuclear Magnetic Resonance Spectroscopy, 2021, 124, pp.57. ⟨10.1016/j.pnmrs.2021.03.003⟩

Article dans une revue hal-03206263v1
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Simulations of Ionic Liquids Confined in Surface Functionalized Nanoporous Carbons: Implications for Energy Storage

El Hassane Lahrar , Irena Deroche , Camélia Ghimbeu , Patrice Simon , Céline Merlet

ACS Applied Nano Materials, 2021, 4, pp.4007. ⟨10.1021/acsanm.1c00342⟩

Article dans une revue hal-03187295v1
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Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects

Anagha Sasikumar , Anouar Belhboub , Camille Bacon , Alexander C Forse , John M Griffin et al.

Physical Chemistry Chemical Physics, 2021, ⟨10.1039/D1CP02130C⟩

Article dans une revue hal-03290201v1
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Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance

El Hassane Lahrar , Patrice Simon , Céline Merlet

The Journal of Chemical Physics, 2021, 155, pp.184703. ⟨10.1063/5.0065150⟩

Article dans une revue hal-03388764v1
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Probing and Interpreting the Porosity and Tortuosity Evolution of Li-O2 Cathodes on Discharge through a Combined Experimental and Theoretical Approach

Amangeldi Torayev , Simon Engelke , Zeliang Su , Lauren E Marbella , Vincent de Andrade et al.

Journal of Physical Chemistry C, 2021, ⟨10.1021/acs.jpcc.0c10417⟩

Article dans une revue hal-03154222v1
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Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons

Dimitrios Kilymis , Albert P Bartók , Chris Pickard , Alexander C Forse , Céline Merlet

Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP01705A⟩

Article dans une revue hal-02863990v1
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Computational Insights into Charge Storage Mechanisms of Supercapacitors

Kui Xu , Hui Shao , Zifeng Lin , Céline Merlet , Guang Feng et al.

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

Article dans une revue hal-02955559v1
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Local Distortions and Dynamics in Hydrated Y-Doped BaZrO3

Amangeldi Torayev , Luke Sperrin , Maria A. Gomez , John A. Kattirtzi , Céline Merlet et al.

Journal of Physical Chemistry C, 2020, 124 (30), pp.16689-16701. ⟨10.1021/acs.jpcc.0c04594⟩

Article dans une revue hal-03033083v2
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Effects of functional groups and anion size on the charging mechanisms in layered electrode materials

Kui Xu , Céline Merlet , Zifeng Lin , Hui Shao , Pierre-Louis Taberna et al.

Energy Storage Materials, 2020, ⟨10.1016/j.ensm.2020.08.030⟩

Article dans une revue hal-02933837v1
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On the development of an original mesoscopic model to predict the capacitive properties of carbon-carbon supercapacitors

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

Electrochimica Acta, 2019, 327, pp.135022. ⟨10.1016/j.electacta.2019.135022⟩

Article dans une revue hal-02322514v1
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Carbons with Regular Pore Geometry Yield Fundamental Insights into Supercapacitor Charge Storage

Yifei Michelle Liu , Céline Merlet , Berend Smit

ACS Central Science, 2019, 5 (11), pp.1813. ⟨10.1021/acscentsci.9b00800⟩

Article dans une revue hal-02373268v1
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Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of structure and dynamics in complex porous carbons

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

ACS Applied Materials & Interfaces, 2019, 12 (1), pp.1789-1798. ⟨10.1021/acsami.9b16740⟩

Article dans une revue hal-02863066v1
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Text mining assisted review of the literature on Li-O2 batteries

Amangeldi Torayev , Pieter C M M Magusin , Clare P Grey , Céline Merlet , Alejandro Franco

Journal of Physics: Materials, 2019, 2 (4), pp.044004. ⟨10.1088/2515-7639/ab3611⟩

Article dans une revue hal-02299034v1
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Structural Characterization of the Li-Ion Battery Cathode Materials LiTixMn2– xO4 (0.2 ≤ x ≤ 1.5): A Combined Experimental 7Li NMR and First-Principles Study

Roberta Pigliapochi , Ieuan D Seymour , Céline Merlet , Andrew Pell , Denissa T Murphy et al.

Chemistry of Materials, 2018, 30 (3), pp.817-829. ⟨10.1021/acs.chemmater.7b04314⟩

Article dans une revue hal-01985629v1
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Towards an atomistic understanding of disordered carbon electrode materials

Volker L Deringer , Céline Merlet , Yuchen Hu , Tae Hoon Lee , John A Kattirtzi et al.

Chemical Communications, 2018, 54 (47), pp.5988-5991. ⟨10.1039/c8cc01388h⟩

Article dans une revue hal-01985588v1
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Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study

Kui Xu , Zifeng Lin , Céline Merlet , Pierre-Louis Taberna , Ling Miao et al.

ChemSusChem, 2018, Interfacing Theory and Experiment, 11 (12), pp.1892-1899. ⟨10.1002/cssc.201702068⟩

Article dans une revue hal-02025131v2
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On the importance of Incorporating Explicit 3D-Resolved Electrode Mesostructures in Li–O2 Battery Models

Amangeldi Torayev , Pieter C. M. M. Magusin , Clare P. Grey , Céline Merlet , Alejandro A. Franco

ACS Applied Energy Materials, 2018, 1 (11), pp.6433-6441. ⟨10.1021/acsaem.8b01392⟩

Article dans une revue hal-01999063v1
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Stochasticity of Pores Interconnectivity in Li-O2 Batteries and its Impact on the Variations in Electrochemical Performance

Amangeldi Torayev , Alexis Rucci , Pieter C M M Magusin , Arnaud Demortière , Vincent de Andrade et al.

Journal of Physical Chemistry Letters, 2018, 9 (4), pp.791-797. ⟨10.1021/acs.jpclett.7b03315⟩

Article dans une revue hal-01986199v1
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Direct observation of ion dynamics in supercapacitor electrodes using in situ diffusion NMR spectroscopy

Alexander C Forse , John M Griffin , Céline Merlet , Javier Carretero-Gonzalez , Abdul-Rahman O Raji et al.

Nature Energy, 2017, 2 (3)

Article dans une revue hal-01985727v1
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New Perspectives on the Charging Mechanisms of Supercapacitors

Alexander C Forse , Céline Merlet , John M Griffin , Clare Grey

Journal of the American Chemical Society, 2016, 138 (18), pp.5731-5744. ⟨10.1021/jacs.6b02115⟩

Article dans une revue hal-01985713v1
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Stockage de charge dans les carbones nanoporeux : l’origine moléculaire de la supercapacité

Céline Merlet , Clarisse Péan , Mathieu Salanne , Benjamin Rotenberg

L'Actualité Chimique, 2016, 408-409, pp.43-45

Article dans une revue hal-01929534v1
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NMR Study of Ion Dynamics and Charge Storage in Ionic Liquid Supercapacitors

Alexander C Forse , John M Griffin , Céline Merlet , Paul M Bayley , Hao Wang et al.

Journal of the American Chemical Society, 2015, 137 (22), pp.7231-7242. ⟨10.1021/jacs.5b03958⟩

Article dans une revue hal-01986010v1
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New Insights into the Structure of Nanoporous Carbons from NMR, Raman, and Pair Distribution Function Analysis

Alexander C Forse , Céline Merlet , Phoebe K Allan , Elizabeth K Humphreys , John M Griffin et al.

Chemistry of Materials, 2015, 27 (19), pp.6848-6857. ⟨10.1021/acs.chemmater.5b03216⟩

Article dans une revue hal-01985735v1
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Single Electrode Capacitances of Porous Carbons in Neat Ionic Liquid Electrolyte at 100 C: A Combined Experimental and Modeling Approach

Clarisse Péan , Barbara Daffos , Céline Merlet , Benjamin Rotenberg , Pierre-Louis Taberna et al.

Journal of The Electrochemical Society, 2015, vol. 162 (n° 5), pp. A5091-A5095. ⟨10.1149/2.0151505jes⟩

Article dans une revue hal-01446690v1
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Lattice simulation method to model diffusion and NMR spectra in porous materials

Céline Merlet , Alexander C Forse , John M Griffin , Daan Frenkel , Clare Grey

The Journal of Chemical Physics, 2015, 142 (9), pp.094701

Article dans une revue hal-01985699v1
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The electric double layer has a life of its own

Céline Merlet , David T. Limmer , Mathieu Salanne , René van Roij , Paul A Madden et al.

Journal of Physical Chemistry C, 2014, 118 (32), pp.18291. ⟨10.1021/jp503224w⟩

Article dans une revue hal-00968897v2
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On the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors

Clarisse Péan , Céline Merlet , Benjamin Rotenberg , Paul Anthony Madden , Pierre-Louis Taberna et al.

ACS Nano, 2014, vol. 8 (n° 2), pp.1576-1583. ⟨10.1021/nn4058243⟩

Article dans une revue hal-01116494v1
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Highly confined ions store charge more efficiently in supercapacitors

Céline Merlet , Clarisse Péan , Benjamin Rotenberg , Paul Anthony Madden , Barbara Daffos et al.

Nature Communications, 2013, vol. 4 (n° 2701), pp. 1-6. ⟨10.1038/ncomms3701⟩

Article dans une revue hal-01157828v1
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Charge fluctuations in nano-scale capacitors

David T. Limmer , Céline Merlet , Mathieu Salanne , David Chandler , Paul A Madden et al.

Physical Review Letters, 2013, 111, pp.106102. ⟨10.1103/PhysRevLett.111.106102⟩

Article dans une revue hal-00839655v1
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Influence of solvation on the structural and capacitive properties of electrical double layer capacitors

Céline Merlet , Mathieu Salanne , Benjamin Rotenberg , Paul A Madden

Electrochimica Acta, 2013, 101, pp.262-271. ⟨10.1016/j.electacta.2012.12.107⟩

Article dans une revue hal-00853396v1
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Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

Céline Merlet , Clarisse Péan , Benjamin Rotenberg , Paul A Madden , Patrice Simon et al.

Journal of Physical Chemistry Letters, 2013, 4 (2), pp.264-268. ⟨10.1021/jz3019226⟩

Article dans une revue hal-00854038v1
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Computer simulations of ionic liquids at electrochemical interfaces.

Céline Merlet , Benjamin Rotenberg , Paul A Madden , Mathieu Salanne

Physical Chemistry Chemical Physics, 2013, 15 (38), pp.15781-92. ⟨10.1039/c3cp52088a⟩

Article dans une revue hal-00862346v1
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New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations

Céline Merlet , Mathieu Salanne , Benjamin Rotenberg

Journal of Physical Chemistry C, 2012, 116 (14), pp.7687-7693. ⟨10.1021/jp3008877⟩

Article dans une revue hal-00854033v1
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On the molecular origin of supercapacitance in nanoporous carbon electrodes

Céline Merlet , Benjamin Rotenberg , Paul Anthony Madden , Pierre-Louis Taberna , Patrice Simon et al.

Nature Materials, 2012, vol. 11 (n° 4), pp. 306-310. ⟨10.1038/NMAT3260⟩

Article dans une revue hal-01153072v1
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Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations

Céline Merlet , Mathieu Salanne , Benjamin Rotenberg , Paul A Madden

Journal of Physical Chemistry C, 2011, 115 (33), pp.16613-16618. ⟨10.1021/jp205461g⟩

Article dans une revue hal-00854030v1
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Thermal conductivity of ionic systems from equilibrium molecular dynamics

Mathieu Salanne , Dario Marrocchelli , Céline Merlet , Norikazu Ohtori , Paul A. Madden

Journal of Physics: Condensed Matter, 2011, 23 (10), pp.102101

Article dans une revue hal-01985997v1
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Internal mobilities and diffusion in an ionic liquid mixture

Céline Merlet , Paul A. Madden , Mathieu Salanne

Physical Chemistry Chemical Physics, 2010, 12 (42), pp.14109

Article dans une revue hal-01985971v1

Multi-scale models for a better understanding of the carbon electrode / electrolyte interface and their applications in the field of supercapacitors

Céline Merlet

Carbon 2025 - The world conference on carbon, Jun 2025, Saint-Malo, France

Communication dans un congrès hal-05539545v1

Modelling high power devices across scales

Céline Merlet

76 Annual Meeting of the International Society of Electrochemistry, International Society of Electrochemistry, Sep 2025, Mainz, Germany, Germany

Communication dans un congrès hal-05539535v1
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Modélisation de l'adsorption des ions dans les carbones nanoporeux

Céline Merlet

Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2013. Français. ⟨NNT : ⟩

Thèse tel-00872938v1