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The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
The aim of the present overview article is to raise awareness of an essential aspect that is usually not accounted for in the modelling of electron transport for focused-electron-beam-induced deposition (FEBID) of nanostructures: surface…
The detailed atomistic modeling of electrochemically deposited metal monolayers is challenging due to the complex structure of the metal-solution interface and the critical effects of surface elec- trification during electrode polarization.…
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understanding of the dendrite formation mechanism is essential for…
The grid-connected electric vehicles (EVs) serve as a promising regulating resource in the distribution grid with Vehicle-to-Grid (V2G) facilities. In the day-ahead stage, electric vehicle batteries (EVBs) need to be precisely dispatched…
Recent advances in nanotechnology have created the need to manufacture three-dimensional nanostructures with controlled material composition. Focused Electron Beam Induced Deposition (FEBID) is a nanoprinting technique offering highest…
Driven surface diffusion occurs, for example, in molecular beam epitaxy when particles are deposited under an oblique angle. Elastic phase transitions happen when normal modes in crystals become soft due to the vanishing of certain elastic…
Traditional equivalent circuit models (ECMs) have difficulties in estimating battery internal states due to the lack of relevant physics, such as the lithium diffusion in active particles. Here we configure a circuit network to describe the…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
We introduce a comprehensive data-driven framework aimed at enhancing the modeling of physical systems, employing inference techniques and machine learning enhancements. As a demonstrative application, we pursue the modeling of cathodic…
We investigate the diffusiophoresis of a non-polarizable droplet laden with soluble ionic surfactant, for which the surface charge arises from adsorption of surfactant at the fluid-fluid interface. Unlike previous studies that assume either…
Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result,…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
The growing integration of electric vehicle (EV) fleets into transportation services and energy systems requires accurate modeling of battery discharge and state-of-charge (SoC) evolution to ensure reliable vehicle operation and grid…
In this paper we consider a coupled bulk-surface PDE in two space dimensions. The model consists of a PDE in the bulk that is coupled to another PDE on the surface through general nonlinear boundary conditions. For such a system we propose…
We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the…
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…
The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…