Céline Merlet

Publications

Article dans une revue (53)

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 Quintardet al. Journal of The Electrochemical Society, 2026, 173 (4), pp.040507. ⟨10.1149/1945-7111/ae3527⟩ Article dans une revue hal-05545639v1
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 Quintardet al. Journal of The Electrochemical Society, 2026, 173 (3), pp.030503. ⟨10.1149/1945-7111/ae335f⟩ Article dans une revue hal-05545633v1
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
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
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
Structural disorder determines capacitance in nanoporous carbons Xinyu Liu,Dongxun Lyu,Céline Merlet,Matthew J A Leesmith,Xiao Huaet al. Science, 2024, 384 (6693), pp.321-325. ⟨10.1126/science.adn6242⟩ Article dans une revue hal-04650660v1
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
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
MXene Inks for High‐Throughput Printing of Electronics Sina Abdolhosseinzadeh,René Schneider,Mohammad Jafarpour,Céline Merlet,Frank Nüeschet 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 Gaoet al. APL Materials, 2023, 11 (7), ⟨10.1063/5.0162575⟩ Article dans une revue hal-04303273v1
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
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
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
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
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
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
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
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
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 Griffinet al. Physical Chemistry Chemical Physics, 2021, ⟨10.1039/D1CP02130C⟩ Article dans une revue hal-03290201v1
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
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 Andradeet al. Journal of Physical Chemistry C, 2021, ⟨10.1021/acs.jpcc.0c10417⟩ Article dans une revue hal-03154222v1
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
Computational Insights into Charge Storage Mechanisms of Supercapacitors Kui Xu,Hui Shao,Zifeng Lin,Céline Merlet,Guang Fenget al. ENERGY & ENVIRONMENTAL MATERIALS, 2020, 3 (3), pp.235-246. ⟨10.1002/eem2.12124⟩ Article dans une revue hal-02955559v1
Local Distortions and Dynamics in Hydrated Y-Doped BaZrO3 Amangeldi Torayev,Luke Sperrin,Maria A. Gomez,John A. Kattirtzi,Céline Merletet al. Journal of Physical Chemistry C, 2020, 124 (30), pp.16689-16701. ⟨10.1021/acs.jpcc.0c04594⟩ Article dans une revue hal-03033083v2
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 Tabernaet al. Energy Storage Materials, 2020, ⟨10.1016/j.ensm.2020.08.030⟩ Article dans une revue hal-02933837v1
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
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
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
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
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 Murphyet al. Chemistry of Materials, 2018, 30 (3), pp.817-829. ⟨10.1021/acs.chemmater.7b04314⟩ Article dans une revue hal-01985629v1
Towards an atomistic understanding of disordered carbon electrode materials Volker L Deringer,Céline Merlet,Yuchen Hu,Tae Hoon Lee,John A Kattirtziet al. Chemical Communications, 2018, 54 (47), pp.5988-5991. ⟨10.1039/c8cc01388h⟩ Article dans une revue hal-01985588v1
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 Miaoet al. ChemSusChem, 2018, Interfacing Theory and Experiment, 11 (12), pp.1892-1899. ⟨10.1002/cssc.201702068⟩ Article dans une revue hal-02025131v2
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
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 Andradeet al. Journal of Physical Chemistry Letters, 2018, 9 (4), pp.791-797. ⟨10.1021/acs.jpclett.7b03315⟩ Article dans une revue hal-01986199v1
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 Rajiet al. Nature Energy, 2017, 2 (3) Article dans une revue hal-01985727v1
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
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
NMR Study of Ion Dynamics and Charge Storage in Ionic Liquid Supercapacitors Alexander C Forse,John M Griffin,Céline Merlet,Paul M Bayley,Hao Wanget al. Journal of the American Chemical Society, 2015, 137 (22), pp.7231-7242. ⟨10.1021/jacs.5b03958⟩ Article dans une revue hal-01986010v1
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 Griffinet al. Chemistry of Materials, 2015, 27 (19), pp.6848-6857. ⟨10.1021/acs.chemmater.5b03216⟩ Article dans une revue hal-01985735v1
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 Tabernaet al. Journal of The Electrochemical Society, 2015, vol. 162 (n° 5), pp. A5091-A5095. ⟨10.1149/2.0151505jes⟩ Article dans une revue hal-01446690v1
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
The electric double layer has a life of its own Céline Merlet,David T. Limmer,Mathieu Salanne,René van Roij,Paul A Maddenet al. Journal of Physical Chemistry C, 2014, 118 (32), pp.18291. ⟨10.1021/jp503224w⟩ Article dans une revue hal-00968897v2
On the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors Clarisse Péan,Céline Merlet,Benjamin Rotenberg,Paul Anthony Madden,Pierre-Louis Tabernaet al. ACS Nano, 2014, vol. 8 (n° 2), pp.1576-1583. ⟨10.1021/nn4058243⟩ Article dans une revue hal-01116494v1
Highly confined ions store charge more efficiently in supercapacitors Céline Merlet,Clarisse Péan,Benjamin Rotenberg,Paul Anthony Madden,Barbara Daffoset al. Nature Communications, 2013, vol. 4 (n° 2701), pp. 1-6. ⟨10.1038/ncomms3701⟩ Article dans une revue hal-01157828v1
Charge fluctuations in nano-scale capacitors David T. Limmer,Céline Merlet,Mathieu Salanne,David Chandler,Paul A Maddenet al. Physical Review Letters, 2013, 111, pp.106102. ⟨10.1103/PhysRevLett.111.106102⟩ Article dans une revue hal-00839655v1
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
Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces? Céline Merlet,Clarisse Péan,Benjamin Rotenberg,Paul A Madden,Patrice Simonet al. Journal of Physical Chemistry Letters, 2013, 4 (2), pp.264-268. ⟨10.1021/jz3019226⟩ Article dans une revue hal-00854038v1
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
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
On the molecular origin of supercapacitance in nanoporous carbon electrodes Céline Merlet,Benjamin Rotenberg,Paul Anthony Madden,Pierre-Louis Taberna,Patrice Simonet al. Nature Materials, 2012, vol. 11 (n° 4), pp. 306-310. ⟨10.1038/NMAT3260⟩ Article dans une revue hal-01153072v1
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
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
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

Communication dans un congrès (2)

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

Thèse (1)

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