Molecular dynamics simulation of the LiPF₆·PEO₆structure

Molecular Modeling of Electrolytes

“…MD simulations were used to study a number of electrolytes of potential interest to lithium battery applications: EC:DMC/LiPF 6 [52], EC/LiTFSI [53,54], DMC/ LiTFSI [55], GBL/LiTFSI [55], and acetonitrile doped with LiPF 6 , LiClO 4 , LiBF 4 , LiDFOB, LiTFSI [56][57][58], oligoethers/Li salts [59][60][61], acetamide/LiTFSI [62], EC/LiBF 4 [63], PC/LiBF 4 [63,64], PC/LiPF 6 [64], DMC/LiBF 4 [63], oligoethers/ LiPF 6 [65][66][67], and PC/LiTFSI [54]. Most simulations focused on understanding the lithium cation coordination by solvent molecules and cation-anion aggregation.…”

Coordination polymer networks with s-block metal ions

“…alkali cations to form single or double helical structures with the metal ions in the center of a channel-like feature [4]. The mobility of lithium ions was studied by molecular dynamics simulations, where experimental and calculated X-ray diffractograms are compared for a good fit [5]. Other polyelecctrolytes derived from PEO, such as polyether poly(urethane)urea have been studied in a similar context [6].…”

Polymer Electrolytes

“…[136,137] Modelling studies, especially based on molecular dynamics, have been used to probe ion transport in the crystalline state. [138][139][140][141][142][143] These highlight the significance of the chain ends and doping in the conduction process. The modifications described above have, in a few years, raised the conductivity of crystalline complexes by two orders of magnitude, to levels comparable with the best amorphous polymer electrolytes that have been reported over the last few decades.…”