Related papers: Mechanistic Insights into Temperature Effects for …
Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip…
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
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…
Room-temperature (RT) conductivity of most candidates for solid electrolytes of miniaturized lithium-ion batteries is still 1-2 orders of magnitude below commercial requirements, therefore several approaches are being pursued aiming the…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
Accurate prediction of thermal runaway in lithium-ion batteries is essential for ensuring the safety, efficiency, and reliability of modern energy storage systems. Conventional data-driven approaches, such as Long Short-Term Memory (LSTM)…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
Liquid Metal Batteries (LMBs) are a promising concept for cheap electrical energy storage at grid level. These are built as a stable density stratification of three liquid layers, with two liquid metals separated by a molten salt. In order…
Effective thermal management is critical for lithium-ion battery packs' safe and efficient operations, particularly in applications such as drones, where compact designs and varying airflow conditions present unique challenges. This study…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
Management of heat during charging and discharging of Li-ion batteries is critical for their safety, reliability, and performance. Understanding the thermal conductivity of the materials comprising batteries is crucial for controlling the…
Estimating the temperature distribution within Li-ion batteries during operation is critical for safety and control purposes. Although existing control-oriented thermal models - such as thermal equivalent circuits (TEC) - are…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…
This study presents a comprehensive Multiphysics model for zinc-ion batteries (ZIBs), incorporating electrochemical aspects. The model integrates the mass transport of Zn2+ ions, charge transfer, and solid diffusion to predict performance…