Computational modelling of polymer electrolytes: What do 30 years of research efforts provide us today?

Journal article, 2015

The advent of polymer electrolytes was perfectly timed with the enormous increase in computational power and availability in the early 1980's. Thus we could/should expect a pool of knowledge to be available from all modelling efforts; MD or MC simulations, analytical approaches, FEM, ab initio/DFT, etc. This would be especially valuable when (now again) more emphasis is directed towards safer electrolytes in general and all solid-state electrolytes and batteries in particular - where polymer electrolytes has a major role to play. Here the main lines of polymer electrolyte modelling research both historical and current, as well as the balance between fundamentals/materials/applications, and especially what we might be missing to address, are brought forward. As a result the emphasis has historically clearly been on PEO and PPO based polymer electrolytes aimed at Li and Na batteries application. This mini-review is largely based on the plenary lecture delivered at the ISPE-14 conference held in Geelong, Australia during August 2014 and on the ISPE1-13 conference proceedings.