Computational design of electrolytes for quasi-solid state Li-ion batteries: post-doctoral fellow (M/F)

Job Description

Missions

The aim of this project is to advance the understanding and design of electrolytes for quasi-solid state batteries through molecular simulation and quantum chemistry methods. The batteries under study are built from porous solid materials, enhancing safety, durability, and miniaturization. Charge transport and interfacial contact are achieved via an electrolyte that impregnates the porous electrode and separator materials. The research will focus on characterizing the behavior of the electrolyte at interfaces and under confinement, targeting key properties such as ionic conductivity, viscosity, lithium-ion solubility, material compatibility, and the elimination of the use of fluorinated compounds.

Activity

The project will employ molecular dynamics simulations with advanced polarizable force fields combined with machine-learning models, to investigate structural, solvation, wetting, and transport properties, which are essential for rationalizing electrolyte performance and guiding its optimization. Key challenges include accurately modeling porous materials and capturing relevant processes on length and time scales of the order of 10 nm and 100 ns, while retaining details of interactions and structures at the atomic level. State-of-the-art GPU computing resources at regional and national centers will support the simulations. Additionally, analysis tools will be developed to extract relevant physical quantities, and quantum chemical calculations will complement the simulations by probing specific molecular features and providing parameters for the atomistic models. Throughout the project, close collaboration with experimental researchers will allow validation of the simulations against experimental data and provide feedback.

Your Profil

Skills

We seek a highly motivated and inquisitive candidate with a background in computational chemistry and physics. Programming skills in Python and familiarity with high-performance computing environments and infrastructure are expected.

Your Work Environment

This project offers a unique opportunity to engage in fundamental research in the Ionic Liquids group of prof.s Agilio Padua and Margarida Costa Gomes, with immediate industrial relevance in energy storage, as part of a broader collaborative effort between academia and industry. The Laboratory of Chemistry at ENS de Lyon provides a dynamic and international research environment, with active collaborations across disciplines, including physics, materials science, and engineering, and partnerships across Europe, Australia, South America, and Asia. Located in one of Europe's major industrial and cultural hubs, Lyon offers great quality of life.

Compensation and benefits

Compensation

From 3071 € per month depending on experience

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

The research professions