Related papers: Molecular dynamics study on the microstructure of …
Biomolecular condensates play a central role in the spatial organization of living matter. Their formation is now well understood as a form of liquid-liquid phase separation that occurs very far from equilibrium. For instance, they can be…
Mixtures of several macromolecular species can lead to the formation of higher-order structures that often display non-ideal mixing behavior. In this work, we propose a minimal model of a quaternary system which considers the formation of a…
This paper presents a combined theoretical and experimental investigation of aqueous near-neutral electrolytes based on chloride salts for rechargeable zinc-air batteries (ZABs). The resilience of near-neutral chloride electrolytes in air…
We consider homogeneous crystallisation rates in confocal microscopy experiments on colloidal nearly hard spheres at the single particle level. These we compare with Brownian dynamics simuations by carefully modelling the softness in the…
Recent theories predict that when a supercooled liquid approaches the glass transition, particle clusters with a special "amorphous order" nucleate within the liquid, which lead to static correlations dictating the dramatic slowdown of…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
Lithium--sulfur (Li/S) batteries are regarded as one of the most promising energy storage devices beyond lithium-ion batteries because of their high energy density of 2600 Wh/kg and an affordable cost of sulfur. Meanwhile, some challenges…
We present molecular dynamics results for a two component, two-dimensional Lennard-Jones supercooled liquid near the glass transition. We find that the supercooled liquid is spatially heterogeneous and that there are long-lived clusters…
Concentrated colloidal suspensions are a well-tested model system which has a glass transition. Colloids are suspensions of small solid particles in a liquid, and exhibit glassy behavior when the particle concentration is high; the…
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility with Li metal anodes. Ionic diffusivity in these ceramics is…
We investigate bulk thermodynamic and microscopic structural properties of amorphous solids in the framework of the phase-field crystal (PFC) model. These are metastable states with a non-uniform density distribution having no long-range…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
The dynamics and spectroscopy of the small (H$_2$COO) and large (CH$_3$CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW) and in bulk water are investigated using validated energy…
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere…
High-energy-density lithium metal batteries require electrolytes that enable fast ion transport and form a stable solid-electrolyte interphase (SEI) to sustain high-rate cycling, a process that remains challenging to capture experimentally.…
The recent study of viscoelastic amorphous oxychloride electrolytes has opened up a new field of research for solid-state electrolytes. In this work, we chose Li-Al-O-Cl system containing disordered structures with varying O/Cl ratio and…