Publications
44. 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 (preprint)
E. H. Lahrar, C. Merlet, Faraday Discuss., just accepted
43. Dynamics and energetics of ion adsorption at the interface between a pure ionic liquid and carbon electrode (preprint, HAL)
N. Gaudy, M. Salanne, C. Merlet, J. Phys. Chem. B, 128, 5064 (2024)
42. Structural disorder determines capacitance in nanoporous carbon (preprint, HAL)
X. Liu, D. Lyu, C. Merlet, M. Leesmith, X. Hua, Z. Xu, C. P. Grey, A. C. Forse, Science, 384, 321 (2024)
41. Insights into the effect of oxygen functional groups on the heterogeneous electron transfer at activated carbons from Scanning Electrochemical Microscopy (preprint, HAL)
G. Franklin, E.-M. Halim, C. Merlet, P.-L. Taberna, P. Simon, Electrochim. Acta, 465, 142944 (2023)
40. Investigating particle size effects on NMR spectra of ions diffusing in porous carbons through a mesoscopic model (preprint, HAL)
A. Sasikumar, C. Merlet, Solid State Nucl. Mag., 126, 101883 (2023)
39. On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors (preprint, HAL)
C. Bacon, A. Serva, C. Merlet, P. Simon, M. Salanne, Electrochim. Acta, 455, 142380 (2023)
38. Understanding the chemical shifts of aqueous electrolyte species adsorbed in carbon nanopores (preprint, HAL, cover)
A. Sasikumar, J. M. Griffin, C. Merlet, J. Phys. Chem. Lett., 13, 8953 (2022)
37. Elucidating curvature-capacitance relationships in carbon-based supercapacitors (HAL, cover)
J. Seebeck, C. Merlet, R. H. Meißner, Phys. Rev. Lett., 128, 086001 (2022)
36. Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance (preprint, HAL)
E. H. Lahrar, P. Simon, C. Merlet, J. Chem. Phys., 155, 184703 (2021)
35. Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects (preprint, HAL)
A. Sasikumar, A. Belhboub, C. Bacon, A. C. Forse, J. M. Griffin, C. P. Grey, P. Simon, C. Merlet, Phys. Chem. Chem. Phys., 23, 15925 (2021)
34. NMR studies of adsorption and diffusion in porous carbonaceous materials (preprint, HAL)
A. C. Forse, C. Merlet, C. P Grey, J. M. Griffin, Prog. Nucl. Mag. Res. Sp., 124, 57 (2021)
33. Simulations of ionic liquids confined in surface-functionalized nanoporous carbons: Implications for energy storage (preprint, HAL)
E. H. Lahrar, I. Deroche, C. Matei Ghimbeu, P. Simon, C. Merlet, ACS Appl. Nano Mater., 4, 4007 (2021)
32. "Probing and interpreting the porosity and tortuosity evolution of Li-O2 cathodes on discharge through a combined experimental and theoretical approach" (HAL)
A. Torayev, S. Engelke, Z. Su, L. Marbella, V. De Andrade, A. Demortière, P. C. M. M. Magusin, C. Merlet, A. A. Franco and C. P. Grey, J. Phys. Chem. C, 125, 4955 (2021)
31. "Computational insights into charge storage mechanisms of supercapacitors" (HAL)
K. Xu, H. Shao, Z. Lin, C. Merlet, G. Feng, J. Zhu and P. Simon, Energy Environ. Mater., 3, 235 (2020)
30. "Effects of functional groups and anion size on the charging mechanisms in layered electrode materials" (HAL)
K. Xu, C. Merlet, Z. Lin, H. Shao, P.-L. Taberna, L. Miao, J. Jiang, J. Zhu, P. Simon, Energy Storage Mater., 33, 460 (2020)
29. "Local distortions and dynamics in hydrated Y-doped BaZrO3" (preprint, HAL)
A. Torayev, L. Sperrin, M. A. Gomez, J. Kattirtzi, C. Merlet and C. P. Grey, J. Phys. Chem. C, 124, 16689 (2020)
28. "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons" (preprint, HAL)
D. Kilymis, A. P. Bartók, C. J. Pickard, A. C. Forse and C. Merlet, Phys. Chem. Chem. Phys., 22, 13746 (2020)
27. "Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of the structure and dynamics in complex porous carbons" (arXiv, HAL)
E. H. Lahrar, A. Belhboub, P. Simon and C. Merlet, ACS Appl. Mater. Inter., 12, 1789 (2020)
26. "Carbons with regular pore geometry yield fundamental insights into supercapacitor charge storage" (HAL)
Y. M. Liu, C. Merlet and B. Smit, ACS Central Science, 5, 1813 (2019)
25. “On the development of an original mesoscopic model to predict the capacitive properties of carbon-carbon supercapacitors" (arXiv, HAL)
A. Belhboub, E. H. Lahrar, P. Simon and C. Merlet, Electrochim. Acta, 327, 135022 (2019)
24. “Text mining assisted review of the literature on Li-O2 batteries" (HAL)
A. Torayev, P. C. M. M. Magusin, C. P. Grey, C. Merlet and A. A. Franco, J. Phys. Materials, 2, 044004 (2019)
23. “Importance of incorporating explicit 3D-resolved electrode mesostructures in Li-O2 models" (HAL)
A. Torayev, P. C. M. M. Magusin, C. P. Grey, C. Merlet and A. A. Franco, ACS Appl. Energy Mater., 1, 6433 (2018)
22. “Towards an atomistic understanding of disordered carbon electrode materials" (HAL)
V. L. Deringer, C. Merlet, Y. Hu, T. H. Lee, J. A. Kattirtzi, O. Pecher, G. Csányi, S. R. Elliott and C. P. Grey, Chem. Commun., 54, 5988 (2018)
21. “Stochasticity of pores interconnectivity in Li-O2 batteries and its impact on the variations in electrochemical performance" (HAL)
A. Torayev, J. A. Rucci, P. C. M. M. Magusin, A. Demortière, V. De Andrade, C. P. Grey, C. Merlet, A. A. Franco, J. Phys. Chem. Lett., 9, 791 (2018)
20. “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" (HAL)
R. Pigliapochi, I. D. Seymour, C. Merlet, A. J. Pell, D. T. Murphy, S. Schmid, C. P. Grey, Chem. Mater., 30, 817 (2018)
19. “Tracking ionic rearrangements and interpreting dynamic volumetric changes in two-dimensional metal carbide supercapacitors: A molecular dynamics simulation study” (HAL, cover profile, cover)
K. Xu, Z. Lin, C. Merlet, P.-L. Taberna, L. Miao, J. Jiang, P. Simon, ChemSusChem, 11, 1892 (2018)
18. “Direct observation of ion dynamics in supercapacitor electrodes using in situ diffusion NMR spectroscopy” (HAL)
A. C. Forse, J. M. Griffin, C. Merlet, J. Carretero-González, A.-R. O. Raji, N. M. Trease, C. P. Grey, Nature Ener., 2, 16216 (2017)
17. “New perspectives on the charging mechanisms of supercapacitors” (HAL)
A. C. Forse, C. Merlet, J. M. Griffin, C. P. Grey, J. Am. Chem. Soc., 138, 5731 (2016)
16. “New insights into the structure of nanoporous carbons from NMR, Raman and pair distribution function analysis” (HAL)
A. C. Forse, C. Merlet, P. K. Allan, E. K. Humphreys, J. M. Griffin, M. Aslan, M. Zeiger, V. Presser, Y. Gogotsi, C. P. Grey, Chem. Mater., 27, 6848 (2015)
15. “NMR study of ion dynamics and charge storage in ionic liquid supercapacitors” (HAL)
A. C. Forse, J. M. Griffin, C. Merlet, P. M. Bayley, H. Wang, P. Simon, C. P. Grey, J. Am. Chem. Soc., 137, 7231 (2015)
14. “Lattice simulation method to model diffusion and NMR spectra in porous materials” (arXiv, HAL, cover)
C. Merlet, A. C. Forse, J. M. Griffin, D. Frenkel, C. P. Grey, J. Chem. Phys., 142, 094701 (2015)
13. “Single electrode capacitances of porous carbons in neat ionic liquid electrolyte at 100°C: a combined experimental and modeling approach” (HAL)
C. Péan, B. Daffos, C. Merlet, B. Rotenberg, P.-L. Taberna, P. Simon, M. Salanne, J. Electrochem. Soc., 162, A5091 (2015)
12. “The electric double layer has a life of its own” (arXiv, HAL, cover)
C. Merlet, D. T. Limmer, M. Salanne, R. van Roij, P. A. Madden, D. Chandler, B. Rotenberg, J. Phys. Chem. C, 118, 18291 (2014).
11. “On the dynamics of charging in nanoporous carbon based supercapacitors” (HAL)
C. Péan, C. Merlet, B. Rotenberg, P. A. Madden, P.-L. Taberna, B. Daffos, M. Salanne, P. Simon, ACS Nano, 8, 1576 (2014).
10. “Highly confined ions store charge more efficiently in supercapacitors” (HAL)
C. Merlet, C. Péan, B. Rotenberg, P. A. Madden, B. Daffos, P.-L. Taberna, P. Simon, M. Salanne, Nature Commun., 4, 2701 (2013).
9. “Charge fluctuations in nanoscale capacitors” (arXiv, HAL)
D. T. Limmer, C. Merlet, M. Salanne, D. Chandler, P. A. Madden, R. van Roij, B. Rotenberg, Phys. Rev. Lett., 111, 106102 (2013).
8. “Computer simulations of ionic liquids at electrochemical interfaces” (arXiv, HAL)
C. Merlet, B. Rotenberg, P.A. Madden and M. Salanne, Phys. Chem. Chem. Phys., 15, 15781 (2013).
7. “Influence of solvation on the structural and capacitive properties of electrical double layer capacitors” (arXiv, HAL)
C. Merlet, M. Salanne, B. Rotenberg and P.A. Madden, Electrochim. Acta, 101, 262 (2013).
6. “Simulating supercapacitors: Can we model electrodes as constant charge surfaces” (HAL)
C. Merlet, C. Péan, B. Rotenberg, P.A. Madden, P. Simon, M. Salanne, J. Phys. Chem. Lett., 4, 264 (2013).
5. “New coarse-grained models of imidazolium ionic liquids for bulk and interfacial molecular simulations” (HAL)
C. Merlet, M. Salanne and B. Rotenberg, J. Phys. Chem. C, 116, 7687 (2012).
4. “On the molecular origin of supercapacitance in nanoporous carbon electrodes” (HAL)
C. Merlet, B. Rotenberg, P.A. Madden, P.-L. Taberna, P. Simon, Y. Gogotsi and M. Salanne, Nature Mater., 11, 306 (2012).
3. “Imidazolium ionic liquid interfaces with vapor and graphite: Interfacial tension and capacitance from coarse-grained molecular simulations” (HAL)
C. Merlet, M. Salanne, B. Rotenberg, P. A. Madden, J. Phys. Chem. C, 115, 16613 (2011)
2. “Thermal conductivity of ionic systems from equilibrium molecular dynamics” (HAL)
M. Salanne, D. Marrocchelli, C. Merlet, N. Ohtori and P. A. Madden, J. Phys.: Condens. Matter, 23, 102101 (2011).
1. “Internal mobilities and diffusion in an ionic liquid mixture” (HAL)
C. Merlet, P. A. Madden and M. Salanne, Phys. Chem. Chem. Phys., 12, 14109 (2010).