Analysis of Diffusion in Solid-State Electrolytes through MD Simulations, Improvement of the Li-Ion Conductivity in β‑Li3PS4 asan Examplede Klerk, N.J.J. (author), van der Maas, E.L. (author), Wagemaker, M. (author)Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte andelectrode materials. From molecular dynamics simulations, manyproperties relevant to diffusion can be obtained, including thejournal article 2018
diffusion path, amplitude of vibrations, jump rates, radial distribution functions, and collective diffusion...
Charge carrier transport at the nanoscale: Electron and hole transport in self-assembled discotic liquid crystals: Mobile ionic charges in nanocomposite solid electrolytesHaverkate, L.A. (author)This thesis explores some fundamental aspects of charge carrier transport at the nanoscale. The study is divided in two parts. In the first part, the structural, dynamical and vibrational properties of discotic liquid crystals are studied in relation to the potential of these self-assembled ‘mesophases’ to form molecular conducting wires....doctoral thesis 2013