Related papers: Mechanistic Insights into Temperature Effects for …
Using a nonperturbative classical model for ionic motion through one-dimensional (1D) solids, we explore how thermal lattice vibrations affect ionic transport properties. Based on analytic and numerical calculations, we find that the mean…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
This study examines the discharge behaviour of a cylindrical LiFeS2 cell to evaluate the parameters that can be used to predict and estimate the nonlinear dynamic response of a battery. A linear model is developed to simulate the discharge…
The intercalation of alkali ions into layered materials has played an essential role in battery technology since the development of the first lithium-ion electrodes. Coulomb repulsion between the intercalants leads to ordering of the…
We have studied low-temperature magnetic properties as well as high-temperature lithium ion diffusion in the battery cathode materials LixNi1/3Co1/3Mn1/3O2 by the use of muon spin rotation/relaxation. Our data reveal that the samples enter…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
Transmission lines, crucial to the power grid, are subjected to diverse environmental conditions such as wind, temperature, humidity, and pollution. While these conditions represent a consistent impact on the transmission lines, certain…
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…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
Understanding how the mechanism of charge transport through molecular tunnel junctions depends on temperature is crucial to control electronic function in molecular electronic devices. With just a few systems investigated as a function of…
Batteries play a critical role in microgrid energy management by ensuring power balance, enhancing renewable utilization, and reducing operational costs. However, battery degradation poses a significant challenge, particularly under extreme…
Combining experimental data, numerical transport calculations, and theoretical analysis, we study the temperature-dependent resistivity of high-mobility 2D Si MOSFETs to search for signatures of weak localization induced quantum corrections…
The proper disposal and repurposing of end-of-life electric vehicle batteries are critical for maximizing their environmental benefits. This study introduces a robust model predictive control (MPC) framework designed to optimize the battery…
The rolling pad instability is caused by electromagnetic interactions in systems of horizontal layers with strongly different electric conductivities. We analyze the instability for a simplified model of a liquid metal battery (LMB), a…
Ternary Li halides, such as Li$_3$MeX$_6$ with, e.g., Me = In, Sc, Y and X = Cl, Br, are in the center of attention for battery applications as these materials might serve as ionic electrolytes. To fulfill their function, such electrolytes…
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition levels (CTLs) can depend on temperature, requiring accurate…
Accurate forecasting of state-of-health (SOH) is essential for ensuring safe and reliable operation of lithium-ion cells. However, existing models calibrated on laboratory tests at specific conditions often fail to generalize to new cells…
Degradation prognosis for lithium-ion cells requires forecasting the state-of-health (SOH) trajectory over future cycles. Existing data-driven approaches can produce trajectory outputs through direct regression, but lack a mechanism to…