Electrolytes for Quasi-Solid State Li-ion Batteries: Computational design using molecular simulation

A fully funded PhD position is available for candidates with a strong background in chemistry, physics, or materials science. The successful candidate will join the Laboratory of Chemistry at the École Normale Supérieure de Lyon (ENS de Lyon), working in the group of Prof. Agilio Padua, in the context of a joint research program with ITEN (www.iten.com), a pioneering company specializing in innovative miniature Li-ion batteries for mobile devices and sensors.

The aim of the PhD project is to advance the understanding and design of electrolytes for quasisolid state batteries through molecular simulation and quantum chemistry methods. ITEN’s batteries are built entirely 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 fluorinated compounds.

The project will employ molecular dynamics simulations with advanced polarizable force fields to investigate structural, solvation, wetting, and transport properties—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 thesis, close collaboration with experimental researchers at the ENS de Lyon and at ITEN will allow validation of the simulations
against experimental data and provide feedback.

This PhD project offers a unique opportunity to engage in fundamental research 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.

We seek a highly motivated and inquisitive candidate with a keen interest in computational chemistry and physics. Programming skills in Python are expected; prior experience in molecular simulation and computational chemistry will be taken into consideration.

A fully funded PhD position is available for candidates with a strong background in chemistry, physics, or materials science. The successful candidate will join the Laboratory of Chemistry at the École Normale Supérieure de Lyon (ENS de Lyon), working in the group of Prof. Agilio Padua, in the context of a joint research program with ITEN (www.iten.com), a pioneering company specializing in innovative miniature Li-ion batteries for mobile devices and sensors.

The aim of the PhD project is to advance the understanding and design of electrolytes for quasisolid state batteries through molecular simulation and quantum chemistry methods. ITEN’s batteries are built entirely 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 fluorinated compounds.

The project will employ molecular dynamics simulations with advanced polarizable force fields to investigate structural, solvation, wetting, and transport properties—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 thesis, close collaboration with experimental researchers at the ENS de Lyon and at ITEN will allow validation of the simulations
against experimental data and provide feedback.

This PhD project offers a unique opportunity to engage in fundamental research 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.

We seek a highly motivated and inquisitive candidate with a keen interest in computational chemistry and physics. Programming skills in Python are expected; prior experience in molecular simulation and computational chemistry will be taken into consideration.

We seek a highly motivated and inquisitive candidate with a strong background in chemistry, physics, or materials science and a keen interest in computational chemistry and physics. Programming skills in Python are expected; prior experience in molecular simulation and computational chemistry will be taken into consideration.