Related papers: Mechanistic Insights into Temperature Effects for …
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
Inter-terminal capacitances (ITCs) have major influence on the dynamic performance of power SiC MOSFETs. Knowledge of the exact values for the ITCs is required in order to perform accurate and predictive compact model simulations of their…
In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis…
Lithium-salt-based deep eutectic solvents, where the only cation is Li+, are promising candidates as electrolytes in electrochemical energy-storage devices like batteries. We have performed broadband dielectric spectroscopy on three such…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
Lithium-ion batteries are extensively utilized as the primary power source for electric vehicles due to their high energy density, environmental friendliness and lightweight nature. However, their performance and safety are highly dependent…
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
The reliability and safety of Lithium-ion batteries (LiBs) are of great concern in the energy storage industry. Nevertheless, the real-time monitoring of their degradation remains challenging due to limited quantitative metrics available…
Lithium-ion batteries exhibit nonlinear voltage dynamics across varying operating conditions and aging states, making accurate modeling essential for estimation, control, and health monitoring. This work compares two data-driven frameworks…
Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…
Battery geometry (shape and size) is one of the important parameters which governs the battery capacity and thermal behavior. In the dynamic conditions or during the operation, the performance of batteries become much more complex. Herein,…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
This study experimentally investigates the temperature distribution and behavior of a 48V Lithium-Ion (Li-ion) battery pack during two charge-discharge cycles using 25 thermocouples. Results indicate that better convective heat transfer…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…
Lithium-ion batteries are widely used in electric vehicles and grid energy storage systems. Compared to cylindrical batteries, prismatic cells are the primary choice because of their advantage for dense packing. However, thermal runaway and…
In this work, we have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. Within the wider context of water dynamics in soils, and with a particular…
We study the dynamical correlation functions and heat conduction for the simplest model of quasi one-dimensional (1d) dielectric crystal i.e. a chain of classical particles coupled by quadratic and cubic intersite potential. Even in the…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…