Informations générales
Intitulé de l'offre : Postdoctoral position on the coupling between molecular and mesoscopic simulations of electrode / electrolyte interfaces (M/F) (H/F)
Référence : UMR5085-CELMER-004
Nombre de Postes : 1
Lieu de travail : TOULOUSE
Date de publication : vendredi 4 avril 2025
Type de contrat : Chercheur en contrat CDD
Durée du contrat : 12 mois
Date d'embauche prévue : 1 septembre 2025
Quotité de travail : Complet
Rémunération : Between 2991€ and 4345€ euros growth salary depending on experience
Niveau d'études souhaité : Doctorat
Expérience souhaitée : Indifférent
Section(s) CN : 13 - Chimie physique, théorique et analytique
Missions
Many problems in the field of energy storage materials are intrinsically multi-scale. For example, the electronic and ionic transport properties in batteries and supercapacitors cannot be determined at the scale of a few hundreds of atoms. Indeed, some material characteristics (particle size and shape, crystalline structure, nature of the electrolyte, etc.) have a large influence.
In this project, the objective is to simulate electrode / electrolyte interfaces by combining several scale: at the local scale with molecular models and at the micrometric scale with mesoscopic models. The coupling between these two scales has been recently established at the CIRIMAT, in the case of carbon-carbon supercapacitors, via a connection between the LAMMPS [1][2] and LPC3D [3] software. Here, the aim is to improve the computational performance of this coupling and to apply it to specific systems before extending it to other materials, of interest for batteries.
[1] Energy Storage Mater., 73, 103810 (2024)
[2] ACS Central Science, 5, 1813 (2019)
[3] Faraday Discuss., 255, 355 (2025)
Activités
Molecular dynamics simulations, mesoscopic simulations, python programming, presentation of results through oral communications and articles
Compétences
Applicant's profile: the applicant should have a PhD in theoretical chemistry. Experience in programming and molecular simulations is necessary due to the methodological developments expected. Knowledge in the field of energy storage materials is required.
Contexte de travail
The CIRIMAT laboratory in Toulouse is a mixed research unit (UMR CNRS UT INPT 5085) with around 220 staff member, amongst which around 100 are faculty and staff, and around 80 are PhD students. It gathers the activities in Toulouse in the field of science and engineering of materials. The postdoctoral researcher will benefit from interactions with numerous colleagues working on energy storage, either experimentally or theoretically, in particular with Patrice Simon and Pierre-Louis Taberna.
Le poste se situe dans un secteur relevant de la protection du potentiel scientifique et technique (PPST), et nécessite donc, conformément à la réglementation, que votre arrivée soit autorisée par l'autorité compétente du MESR.
Contraintes et risques
No specific risks or constraints.