Prof. Amir Natan
Department of Physical Electronics, Tel-Aviv University, Tel-Aviv, Israel
Li-Air and Na-Air batteries show big promise for future electric transportation and are therefore the subject of intense research efforts in both experiment and theory. A major goal is to produce devices with the promised energy capacity, many cycles of operation, and proven safety. Modelling of materials and processes in such systems is a challenge as it requires simulations at different scales – quantum atomistic, classical atomistic, and also continuum level simulations. Furthermore, as those systems are still in development, the models should adapt to changes in the experimental design. In this talk I will present few examples and challenges – molecular dynamics simulations of solvents for optimization of diffusion and solubility of O2, Li+ and reaction products, classical and quantum modeling of electrode surfaces and interfaces, and Finally the possible use of data assisted methods (e.g. Materials Genome) to find and optimize new materials.