Related papers: Emergence of Conduction Channels in Lithium Silica…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
We use classical molecular dynamics simulations to study the dynamics of sodium atoms in amorphous Na$_2$O-4SiO$_2$. We find that the sodium trajectories form a well connected network of pockets and channels. Inside these channels the…
The available sites for ions in a typical disordered ionic conductor are determined. For this purpose we devised a straightforward algorithm which via cluster analysis identifies these sites from long time ionic trajectories below the glass…
We present a detailed analysis of the ion hopping dynamics and the related nearby oxygen dynamics in a lithium meta silicate glass via molecular dynamics simulation. For this purpose we have developed numerical techniques to identify ion…
We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicates. With increasing temperature and decreasing density the…
We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…
To find the origin of the diffusion channels observed in sodium-silicate glasses, we have performed classical molecular dynamics simulations of Na$_2$O--4SiO$_2$ during which the mass of the Si and O atoms has been multiplied by a tuning…
One of the key materials in solid-state lithium batteries is fast ion conductors. However, the Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration…
Ionic liquid gating has become a popular tool for tuning the charge carrier densities of complex oxides. Among these the band insulator SrTiO$_3$ is one of the most extensively studied materials. While experiments have succeeded in inducing…
Lithium electrolytes are commonly described using separate conceptual frameworks for local coordination chemistry, electrostatic screening, and ionic transport. This separation is effective in dilute conditions but breaks down at higher…
We present the results of large scale computer simulations in which we investigate the structural and dynamic properties of silicate melts with the compositions (Na_2O)2(SiO_2) and (Al_2O_3)2(SiO_2). In order to treat such systems on a time…
We have performed long time-scale molecular dynamics simulations of the cubic and tetragonal phases of the solid lithium-ion--electrolyte Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ (LLZO), using a first-principles parameterised interatomic potential.…
Ion conducting $(CaO)_x(SiO_2)_{1-x}$ glasses and melts show a threshold behaviour in dc conductivity near $x=x_t=0.50$, with conductivities increasing linearly at $x>x_t$. We show that the behaviour can be traced to a rigid ($x<0.50$) to…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
From cytoskeletal networks to tissues, many biological systems behave as active materials. Their composition and stress-generation is affected by chemical reaction networks. In such systems, the coupling between mechanics and chemistry…
Liquid diodes are surface structures that facilitate the flow of liquids in a specific direction. When these structures are within the capillary regime, they promote liquid transport without the need for external forces. In nature, they are…
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the use of maximally localized Wannier orbitals to represent the…
A two-dimensional (2D) model is developed to describe the growth of spotty patterns (domains) in the lipid membranes which result from the coagulation of ion channels. It is assumed that the ion channels can coagulate when activated, e.g.…
The simplest cuprate superconductor La2CuO4+y with mobile oxygen interstitials exhibits a clear phase separation, but only recently a bulk multiscale structural phase separation has been observed by using scanning micro X-ray diffraction.…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…