Missions

The postdoctoral position is dedicated to the development and implementation of advanced molecular dynamics models for confined ionic liquids, within the framework of the MI6 project ("Modelling Ionic liquid Ionogel Interface Interactions"). The scientific focus lies at the interface of physical chemistry, materials science, and molecular modeling, with a particular emphasis on the rational design of ionogels for energy storage applications.

The recruited researcher will be responsible for designing, coding, and validating large-scale models of ionic liquids and their confinement in host matrices, using both coarse-grained and atomistic approaches. The work will involve close collaboration with both theoretical and experimental partners of the MI6 project, aiming to bridge simulation and experiment for the understanding and optimization of ionogel properties.

The position is based at the Institut des Matériaux Jean Rouxel (IMN, CNRS & Nantes Université), within the Physics of Materials and Nanostructures (PMN) group. The project is led by Dr. Yann Claveau (project PI), in collaboration with experts in molecular modeling, DFT (Chris Ewels), and experimental synthesis of ionogels (Jean Le Bideau).

Activités

The postdoctoral researcher will carry out a range of activities at the interface of physical chemistry, materials science, and molecular modeling. The work is highly interdisciplinary, involving both theoretical and computational approaches, and close collaboration with experimentalists.

- Develop and implement coarse-grained models (ellipsoid/ionophore) for ionic liquids in the LAMMPS simulation package, including the extension and adaptation of interaction potentials (e.g., Gay-Berne, Everaers-Ejtehadi) to account for charge, dipole, and polarisability effects.
- Simulate the behavior of ionic liquids under confinement (in silica and polymer matrices) and analyze their structural and dynamic properties (diffusion, clustering, conductivity).
- Validate the developed models by comparison with all-atom molecular dynamics simulations and experimental data (e.g., diffusivity, conductivity, coordination numbers).
- Explore the influence of key physical parameters (ion size, shape, charge distribution, host matrix properties) on the behavior of confined ionic liquids.
- Use DFT for parameterization and collaborate with experimentalists for model validation and interpretation of results.
- Disseminate research findings through scientific publications, presentations at conferences, and contributions to open-source code and databases.

The position requires strong interdisciplinary skills, as the researcher will interact with experts in molecular modeling, quantum chemistry, and experimental synthesis, and will contribute to bridging simulation and experiment within the MI6 project.

Compétences

- PhD in physics, chemistry, materials science, or a related field.
- Strong command of mathematical physics as applied to molecular systems, with the ability to develop force field and/or implement physical models (e.g., long-range charge screening) in simulation code.
- Background in molecular dynamics simulations, with practical experience, using LAMMPS or an equivalent simulation package, in coarse-grained or mesoscopic modeling, ideally applied to ionic liquids, soft matter, or liquid crystals.
- Solid programming skills (Python, C/C++, or Fortran) for code development, simulation workflows, and data analysis.
- Familiarity with DFT calculations is highly desirable.
- Experience in analyzing structural and dynamic properties of complex fluids (e.g., diffusion, clustering, conductivity) is a plus.
- Ability to work independently and efficiently in a multidisciplinary and collaborative research environment.
- Excellent scientific writing and communication skills in English.
- Previous experience in collaborative projects at the interface of theory and experiment will be valued.

Contexte de travail

the duration of the contract is one year, renewable.
The postdoctoral position is based at the Institut des Matériaux Jean Rouxel (IMN, CNRS & Nantes Université), one of France's largest materials science laboratories, bringing together over 120 researchers and engineers. IMN's research covers the design and characterization of new materials for applications in energy storage, photovoltaics, nanotechnologies, and optical devices, with a strong emphasis on interdisciplinarity and collaboration between chemists, physicists, and materials scientists.

The successful candidate will join the Physics of Materials and Nanostructures (PMN) group, which brings together expertise in solid-state physics, chemistry, and materials science. The PMN group is recognized for its work on nano-objects, nanopores, and confined ionic liquids, combining advanced experimental and modeling approaches.

The MI6 project is an ANR JCJC project led by Dr. Yann Claveau, with no formal external partners, but benefits from the expertise of the IMN's experimental and modeling teams (notably Chris Ewels for DFT and Jean Le Bideau for ionogel synthesis). The postdoc will have access to local (IMN cluster), regional (GLiCID), and national (GENCI) high-performance computing resources as needed.

The working environment is dynamic and collaborative, with opportunities for training, mentoring, and participation in conferences and scientific schools. The postdoc will benefit from a dedicated budget for missions and dissemination activities, as described in the MI6 project.

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 position is primarily theoretical and computational, requiring significant time on high-performance computing (HPC) clusters (local, regional, and national). The researcher may need to adapt to evolving project priorities or integrate new modeling approaches as the project progresses. Occasional travel may be required for conferences or collaborations. The ambitious and innovative nature of the MI6 project may require flexibility and adaptability in research strategies.