TOPIC #21
Understanding the Physicochemistry of Interactions between Cathode Materials using Multiscale Modelling
Research area: Battery Manufacturing & Recycling
Keywords: Lithium ion battery, electrode formulation, manufacturing, multiscale modeling
Supervising team: Alejandro A. FRANCO (Université de Picardie Jules Verne) & Nicolas UGUEN (Arkema)
Abstract
Lithium ion battery electrode microstructure is determined by the manufacturing process parameters and interactions between the implicated materials.
This PhD thesis will focus on understanding the interactions between materials in LIB electrodes, which are critical for battery cell manufacturing and performance. This will be achieved using an innovative multiscale modeling framework based on Coarse-Grained Molecular Dynamics and the ARTISTIC manufacturing simulation framework published by Prof. Alejandro A. Franco’s group (CNRS & UPJV). This approach will reveal how processing conditions and material chemistry impact both electrode manufacturing process (slurry rheology) and electrode microstructure features like the interfaces between active material, carbon additive and binder, particle arrangement, porosity, conductivity, and tortuosity factor. The results of the CGMD simulations will be coupled with the existing ARTISTIC manufacturing simulation framework developed by to predict the influence of manufacturing parameters (e.g., formulation, drying, calendering) on the overall 3D electrode microstructures and electrochemical performance. The models will be calibrated and validated against experimental data from ARKEMA.
Interest for the student
Expected mobility: The doctoral candidate's training program will feature significant mobility, integral to the Marie Sklodowska-Curie COFUND objectives. A key component will be a secondment of 3 months at ARKEMA's industrial research facilities in Pierre-Bénite, France. This will provide invaluable hands-on experience in industrial R&D, bridge the gap between academic research and real-world application, and facilitate the crucial validation of the computational models against ARKEMA's experimental data. Beyond the industry secondment, the student's mobility will include active participation in leading international scientific conferences relevant to lithium-ion batteries, computational materials science, and materials for energy, such as Electrochemical Society Meetings and Material Research Society conferences. This will offer opportunities to present research findings, engage with the broader scientific community, and establish valuable networking connections. Furthermore, the student will attend relevant scientific training schools organized by DESTINY, in particular those focusing on advanced computational techniques.
Career opportunities: This PhD project is exceptionally well-suited to launch a strong career, both in academia and industry, for several key reasons. Firstly, the focus on computational modeling of lithium-ion battery (LIB) manufacturing addresses a critical need in a rapidly expanding sector (electric vehicles). The skills gained in multiscale modeling and in particular molecular dynamics and discrete element methods are highly sought after by battery manufacturers, research institutions, and technology companies developing next-generation energy storage solutions. Secondly, the close collaboration between an academic lab (LRCS) and an industry leader (ARKEMA) offers a unique dual perspective. The student will gain rigorous scientific training from the academic side, mastering fundamental principles and cutting-edge simulation techniques. Simultaneously, the industry secondment will provide invaluable exposure to industrial R&D processes, material scale-up challenges, and the practical demands of battery production. This blend of academic depth and industrial relevance is highly attractive to future employers. Finally, the project emphasizes transferable skills beyond technical expertise. The student will develop strong analytical thinking, problem-solving, project management, and scientific communication skills (through publications and conference presentations). The requirement for mobility, including international conferences and training, will also foster a global network and adaptability, further enhancing career prospects.
