{"id":394,"date":"2023-09-11T16:43:33","date_gmt":"2023-09-11T14:43:33","guid":{"rendered":"https:\/\/perso.ens-lyon.fr\/mathieu.cancade\/?page_id=394"},"modified":"2026-01-27T11:03:30","modified_gmt":"2026-01-27T10:03:30","slug":"publications","status":"publish","type":"page","link":"https:\/\/perso.ens-lyon.fr\/mathieu.cancade\/publications\/","title":{"rendered":"Publications et communications"},"content":{"rendered":"\n

2026<\/strong><\/p>\n\n\n\n

Cancade, M.; Ers, H.; Zavadil A.; Pelgrin-Morvan, C.; Serva, A.; Vuilleunier, R.; P\u00e1dua, A.A.H. (2026<\/strong>, January 14-15) Solvation and Transport in Divalent Cation Electrolytes<\/em> [Poster communication]. PEPR Batteries Day 2026, Grenoble, France. (hal-05479205<\/a>)<\/p>\n\n\n\n

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2025<\/strong><\/p>\n\n\n\n

Cancade, M.; Ers, H.; Costa Gomes, M.; P\u00e1dua, A.A.H. (2025<\/strong>, September 15-16) Electrolytes for Divalent Ion Batteries: Bridging Polarizable Molecular Simulations and Experimental Characterization<\/em> [Conference presentation]. ELLIPSE Conference, Ulm, Germany. (hal-05425732<\/a>)<\/p>\n\n\n\n

Cancade, M.; Ers, H.; Costa Gomes, M.; P\u00e1dua, A.A.H. (2025<\/strong>, July 18) Electrolytes for Divalent Ion Batteries: Bridging Polarizable Molecular Simulations and Experimental Characterization<\/em> [Conference presentation]. Th\u00e9MoSiA South-East Scientific Day, Marseille, France. (hal-05426072<\/a>)<\/p>\n\n\n\n

P\u00e1dua, A.A.H.; Cancade, M. (2025<\/strong>, March 26) Electrolytes for divalent cation (Mg, Ca, Zn) batteries<\/em> [Conference presentation]. ACS Spring 2025, San Diego, CA, United-States. (hal-05426074<\/a>)<\/p>\n\n\n\n

Cancade, M.; Pelgrin-Morvan, C.; Serva, A.; Vuilleunier, R.; P\u00e1dua, A.A.H. (2025<\/strong>, January 22) Electrolytes for divalent cation batteries: development of simulation methods and study of solvation environments<\/em> [Poster communication]. PEPR Batteries Day 2025, Paris, France. (hal-04919152<\/a>)<\/p>\n\n\n\n

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2024<\/strong><\/p>\n\n\n\n

Cancade, M.; Costa Gomes, M.; P\u00e1dua, A.A.H. (2024<\/strong>, June 04) Investigating electrolytes for divalent ion batteries: from molecular dynamics to experiments<\/em> [Poster communication]. SCF Rh\u00f4ne-Alpes Spring Day, Grenoble, France. (hal-04734964<\/a>)<\/p>\n\n\n\n

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2023<\/strong><\/p>\n\n\n\n

Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations<\/a><\/p>\n\n\n\n

Mathieu Cancade, Thomas Thiebault, Pierre Mignon. Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations. International Journal of Molecular Sciences<\/em>, 2023<\/strong>, 24 (19), pp.14781. (10.3390\/ijms241914781<\/a>) (hal-04223671<\/a>)<\/p>\n\n\n\n

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Abstract<\/strong>

In this study, atomistic simulations were carried out to study the difference in the adsorption process between two similar molecules, diazepam and oxazepam, on Na+<\/sup>-montmorillonite. Kinetic and XRD measurements showed a contrasting adsorption mechanism of these two molecules, differing only by the presence\/absence of methyl and hydroxyl groups, with a larger adsorption amount and intercalation for the oxazepam. The structural characterization of these molecules was investigated through DFT calculations and showed the vicinity of hydroxyl and carbonyl groups for only the chair conformation of oxazepam compared to the boat conformation. Classical molecular dynamics simulations of diazepam and the two forms of oxazepam on the external surface of Na+<\/sup>-montmorillonite highlighted the better coordination of the oxazepam-chair conformation, compared to its boat counterpart and diazepam. This has been confirmed through DFT calculations, from which a coordination energy that is greater by 10 kcal\u00b7mol\u22121<\/sup> is observed. This strongly suggests that the experimentally observed intercalation of oxazepam occurs only in the chair form because of the strong coordination with the Na+<\/sup> cation present in the Na-Mt interlayer. Classical MD simulations of the intercalated oxazepam chair molecule in the Na-Mt interlayer allowed the evaluation of the interlayer spacing d001, which was in very good agreement with the experimental XRD measurement.<\/p>\n\n\n\n

Keywords: organic pollutants; adsorption; clay; molecular simulations; DFT<\/p>\n","protected":false},"excerpt":{"rendered":"

2026 Cancade, M.; Ers, H.; Zavadil A.; Pelgrin-Morvan, C.; Serva, A.; Vuilleunier, R.; P\u00e1dua, A.A.H. (2026, January 14-15) Solvation and Transport in Divalent Cation Electrolytes [Poster communication]. PEPR Batteries Day 2026, Grenoble, France. (hal-05479205) 2025 Cancade, M.; Ers, H.; Costa Gomes, M.; P\u00e1dua, A.A.H. (2025, September 15-16) Electrolytes for Divalent Ion Batteries: Bridging Polarizable Molecular … <\/p>\n

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