Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

Journal article, 2022

The electrolytes of the today omnipresent lithium-ion batteries (LIBs) have for more than 25 years been based upon 1 M LiPF6 in a 50:50 EC:DMC mixture-commonly known as LP30. The success of the basic design of the LP30 electrolyte, with many variations and additions made over the years, is unchallenged. Yet, some molecular level fundamentals of LP30 are surprisingly elusive: the structure of the first solvation shell of the Li+ cation is still a topic of current debate; the details of the dynamics are not fully understood; the interpretation of structural and dynamic properties is highly dependent on the analysis methods used; the contributions by different species to the ion transport and the energetics involved are not established. We here apply dynamic structure discovery analysis as implemented in CHAMPION to molecular dynamics simulation trajectories to bring new light on the structure and dynamics within LP30 and especially the (Li+) ion transport to rationalize further development of LIB electrolytes.