Related papers: How to estimate solid-electrolyte interphase featu…
Electrochemical impedance spectroscopy (EIS) is a widely used experimental technique for characterising materials and electrode reactions by observing their frequency-dependent impedance. Classical EIS measurements require the…
This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, "Simulation of Thermal Emission of…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
The screening properties of fullerene molecules are described by means of a continuum model which uses the electronic wavefunctions of planar graphite as a starting point. The long distance behavior of the system gives rise to a…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
We present a coupled mechanistic approach that elucidates the intricate interplay between stress and electrochemistry, enabling the prediction of the onset of instabilities in Li-metal anodes and the solid electrolyte interphase (SEI) in…
Supercapacitors store energy via the formation of an electric double layer, which generates a strong electric field at the electrode-electrolyte interface. Unlike conventional metallic electrodes, graphene-derived materials suffer from a…
We investigate the thermodynamical properties of nuclear matter in heavy ion collisions, in particular with respect to questions of thermodynamical instability, phase transitions and fragmentation. For this we analyze results of…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
The solid-state diffusion coefficient of the electrode active material is one of the key parameters in lithium-ion battery modelling. Conventionally, this diffusion coefficient is estimated through the galvanostatic intermittent titration…
The strong mixing of close levels with two valence electrons in Be-like xenon greatly complicates ab initio QED calculations beyond the first-order approximation. Due to a strong interplay between the electron-electron correlation and QED…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
Using cryogenic transmission electron microscopy, we revealed three dimensional (3D) structural details of the electrochemically plated lithium (Li) flakes and their solid electrolyte interphase (SEI), including the composite SEI skin-layer…
Charging a Li ion battery requires Li ion transport between the cathode and the anode. This Li ion transport is dependent upon (among other factors) the electrostatic environment the ion encounters within the Solid Electrolyte Interphase…
In this paper we show how single layer graphene can be utilized to study swift heavy ion (SHI) modifications on various substrates. The samples were prepared by mechanical exfoliation of bulk graphite onto SrTiO$_3$, NaCl and Si(111),…
Lithium-ion batteries (LIBs) are crucial for the green economy, powering portable electronics, electric vehicles, and renewable energy systems. The solid-electrolyte interphase (SEI) is vital for LIB operation, performance, and safety. SEI…
We develop an effective field theory (EFT) framework to perform an analytic calculation for energy correlator observables computed on groomed heavy-quark jets. A soft-drop grooming algorithm is applied to a jet initiated by a massive quark…
All-solid-state batteries are seen as promising candidates to replace conventional batteries with liquid electrolytes in many applications. However, they are not yet feasible for many relevant applications. One particular question of…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
A new method to calculate the electric field inside a spherical shell with surface charge in terms of solid angle is presented. The integral can be readily carried out without invoking special functions typically used for this classical…