Missions

The 'Mesoscopic Modelling and Theoretical Chemistry' team at the Institut de Chimie Séparatives de Marcoule (ICSM) is recruiting a post-doctoral researcher for the molecular modelling of flotation in the context of recycling strategic metals. In collaboration with the ICSM's experimentalists, the aim will be to study the foams used in this process to separate ionic species. The work will implement a molecular description of water/air interfaces in the presence of surfactants that selectively adsorb cations.

Activités

IThe first step will be to model an aqueous solution confined between two interfaces covered with polyethoxycarboxylate surfactants using classical molecular dynamics. The work will therefore involve defining a model and then carrying out all-atom simulations to understand and predict the properties of the confined solution. We will be particularly interested in the distribution of ions in the medium, since this is what controls the separation. Using a biased simulation procedure, the distribution coefficients will be studied and compared with experiments. Secondly, a mesoscopic model of the system will be established using a continuous solvent approach. Particular attention will also be paid to describing the hydrodynamic properties that control foam drainage.

Compétences

PhD in chemistry or physics with a focus on modelling
Knowledge of molecular simulation (classical and/or quantum) and/or theory to describe complex liquid systems.
Knowledge of solution chemistry is desirable.
Curiosity, autonomy and the ability to work as part of a team are three essential qualities for this study. Knowledge of computing tools (simulation code, programming (Python and/or C/Fortran) and English is obviously required.

Contexte de travail

This work will be carried out in the ICSM's LMCT team, which will help to develop the modelling methodologies needed to ensure the project's success. The ICSM is a joint research unit (UMR 5257) between the Centre National de la Recherche Scientifique (CNRS), the Commissariat à l'Energie Atomique et aux Energies Alternatives (CEA), the University of Montpellier (UM) and the Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM). The Institute aims to develop high-level fundamental research in separative chemistry applied to the development of low-carbon energies in a global context of increasing scarcity of natural resources. Applied to the recycling of strategic materials, the ICSM balances its research between 'understanding' - i.e. demonstrating the predictive capacity of models built on known principles - and 'optimising' - i.e. demonstrating the feasibility of new chemical systems for selective extraction, sometimes implemented in breakthrough technological processes. It brings together around a hundred scientists.
The post is located in a sector covered by the protection of scientific and technical potential (PPST), and therefore requires, in accordance with the regulations, that your arrival be authorised by the competent authority of the MESR.

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

The ability to work on a unifying project as part of a team, while at the same time carrying out personal research into high-level modelling, is the key to the success of this project