Novel Multi-Scale Modeling Framework for Structure and Transport in Complex Battery Electrolytes
This thesis outlines a framework where ab initio molecular dynamics initially is used to simulate small periodic systems (∼100 - 1000 atoms) over relatively short time spans (∼1 ps) to obtain trajectories that subsequently are used to train the parameters of a classical force field by force matching. This optimization is performed over all parameters simultaneously by a genetic algorithm. The force fields developed are then used to simulate larger systems (∼1000 - 100 000 atoms) over longer time scales classically (∼1 ns - 1μs). The resulting trajectories are used to collect statistics for a hierarchical analysis, which resolves the structure in terms of dynamic clusters, and quantifies the life-time distribution, population dynamics, and transport properties of identified clusters and non-covalent bonds. The method is ultimately to be of general use to both qualitatively and quantitatively elucidate the ion transport mechanism in novel types of electrolytes as a function of composition.
force field development
Chalmers, Fysik, Kondenserade materiens fysik
C3SE (Chalmers Centre for Computational Science and Engineering)
Den kondenserade materiens fysik
Opponent: Anders Hellman, Kemisk fysik, Chalmers