The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations.

Solid-state composite electrolytes have arisen as one of the most promising materials classes for next-generation Li-ion battery technology. These composites mix ceramic and solid-polymer ion conductors with the aim of combining the advantages of each material. The ion-transport mechanisms within such materials, however, remain elusive.

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes.

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion in crystalline inorganic solids, predicting Li-ion diffusion coefficients within 1 order of magnitude of molecular dynamics simulations at the same level of theory while being several orders of magnitude faster. The speed and transferability of our workflow make it well-suited for extensive and efficient screening studies of crystalline solid-state ion conductor candidates and promise to serve as a platform for diffusion prediction even up to the density functional level of theory.

3-(2,2,2-Trifluoroethoxy)propionitrile-based electrolytes for high energy density lithium metal batteries.

In this study, 3-(2,2,2-trifluoroethoxy)-propionitrile (FEON), a fluorinated nitrile compound with high oxidative stability, low volatility and non-flammability, is introduced as an electrolyte solvent for high-energy density Li|NCM batteries. After optimization of the electrolyte as (0.8 M LiTFSI + 0.

Freestanding non-covalent thin films of the propeller-shaped polycyclic aromatic hydrocarbon decacyclene.

Molecularly thin, nanoporous thin films are of paramount importance in material sciences. Their use in a wide range of applications requires control over their chemical functionalities, which is difficult to achieve using current production methods. Here, the small polycyclic aromatic hydrocarbon decacyclene is used to form molecular thin films, without requiring covalent crosslinking of any kind.