Related papers: Corrosion rates under charge-conservation conditio…
We present a phase field modeling framework for hydrogen assisted cracking. The model builds upon a coupled mechanical and hydrogen diffusion response, driven by chemical potential gradients, and a hydrogen-dependent fracture energy…
This paper is devoted to study the electrochemical behavior of Pt catalyst in a polymer electrolyte fuel cell at various operating conditions and at different electric potential difference (also known as voltage) cycling applied in…
We discuss the electromagnetic properties of both a charged free particle, and a charged particle bounded by an harmonic potential, within collapse models. By choosing a particularly simple, yet physically relevant, collapse model, and…
Corrosion testing is slow, labor-intensive, and sensitive to operator technique, limiting the generation of large, high-quality datasets for data-driven materials discovery. The Materials Acceleration Platform for Electrochemistry (MAP-E)…
Understanding the oxidation and reduction mechanisms of catalytically active transition metal nanoparticles is important to improve their application in a variety of chemical processes. In nanocatalysis the nanoparticles can undergo…
Cathode particle fracture is widely recognised as a major degradation mechanism in lithium-ion batteries, yet cracking also permits electrolyte wetting of newly exposed internal surfaces, modifying interfacial reaction pathways. The…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
Modeling lithium-ion battery (LIB) degradation offers significant cost savings and enhances the safety and reliability of electric vehicles (EVs) and battery energy storage systems (BESS). Whilst data-driven methods have received great…
We numerically investigate the erosion potential of a cavitating liquid jet by means of high-resolution finite volume simulations. As thermodynamic model, we employ a barotropic equilibrium cavitation approach, embedded into a homogeneous…
Higher moments of distributions of net charge and baryon number in heavy-ion collisions have been proposed as signals of fundamental QCD phase transitions. In order to better understand background processes for these observables, models are…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Results are presented for simulations of electron-positron pair production in relativistic heavy-ion collisions leading to electron capture and positron ejection. We apply a two-center relativistic continuum distorted-wave model to…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Assuming hydrogen is charge neutral, CPT invariance demands that antihydrogen also be charge neutral. Quantum anomaly cancellation also demands that antihydrogen be charge neutral. Standard techniques based on measurements of macroscopic…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
Motivated by recent experimental and theoretical work on the control of phase separation by (electro-)autocatalytic reactions, we analyze pattern formation in externally driven phase separating systems described by a generalization of the…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
For corrosion-induced cracking in reinforced concrete, naturally occurring corrosion rates are so low that rust accumulates often over tens of years near the surface of the reinforcement bars before sufficient pressure in the surrounding…