Group theory is a set of RS2E chemists with expertise ranging from quantum chemistry methods (microscopic) methods of continuum (macroscopic) via Molecular Dynamics methods or methods known to "Coarse" (mesoscale). It aims to unite the French theorists - now located in seven different regions of France - around common projects, in line with the experimental research carried out in other clusters of the network. It meets regularly to review the progress of ongoing research activities, but also to establish new projects and initiate new collaborations.
Its scientific objectives are to assist, guide, refer experimenters and industrial network in their quest for new more efficient electrochemical devices - via coupling theory / experiment - but also to understand, interpret, predict electrochemical mechanisms brought into play in these systems complex. In addition to the economic and ecological issues related to storage devices electrochemical energy, the issues raised by the experimental RS2E pose new challenges for theorists to develop tools to (i) describe the systems closer to the experimental conditions (ii) to establish correlations between structure and properties, (iii) to understand the phenomena redox different spatial and temporal scales, or (iv) to propose new concepts to consider other forms of electrochemical storage energy. Research group naturally revolve around an axis and an axis methodological application, both broken down into three main themes:
- Coupling theory / Experience: This theme is particularly important since it validates the calculation methods used to reproduce the experimental data and, if necessary, to improve by developments adapted. It also allows a quantitative analysis of data obtained for complex systems such as point defects, the reactivity of surfaces / interfaces, redox mechanisms, diffusion phenomena etc. ... The confrontation theory / experiment are due to the calculation of thermodynamic quantities and / or kinetic simulations and various spectroscopies (NMR, XPS, XRD, Mössbauer, etc ...). The evolution of systems is also planned through the dynamic approaches, time-dependent.
- The "Genome to the French" to develop increasingly efficient materials, combinatorial methods are placed at the heart of international competition. Another approach, more intuitive, is to establish a set of specifications which the electrode materials are submitted, and transcribe the key concepts that will be introduced in the procedures for structural prediction.
- Approaches Multi-Scales: Understanding the process of degradation of the different elements of a battery is a challenge for theorists. One strategy is to identify indicators of failure, genuine signatures of the health status of these devices in order to prevent degradation of battery and why not, to propose alternatives to this degradation. The multi-scale (spatial and temporal) are only able to respond to this need. They allow to translate, at a macroscopic level, all the basic mechanisms occurring at the atomic scale.