Related papers: Modeling the drying process in hard carbon electro…
Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer a rigorous framework for capturing the thermodynamics of…
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…
A phase-field model that allows for quantitative simulations of low-speed eutectic and peritectic solidification under typical experimental conditions is developed. Its cornerstone is a smooth free-energy functional, designed so that the…
We review recent experiments on dewetting thin films of evaporating colloidal nanoparticle suspensions (nanofluids) and discuss several theoretical approaches to describe the ongoing processes including coupled transport and phase changes.…
Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the…
We propose a novel phase-field model to predict elastic microphase separation in polymer gels. To this end, we extend the Cahn-Hilliard free-energy functional to incorporate an elastic strain energy and a coupling term. These contributions…
Three-phase multiphase flows are found in an extraordinarily large number of applications. Often those involve a liquid phase and a gas phase in addition to a third phase that consists of either liquid drops or solid particles, suspended in…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Polymer based organic photovoltaic (OPV) technology offers a relatively inexpensive option for solar energy conversion provided its efficiency increases beyond the current level (6-7%) along with significant improvements in operational…
In this paper, a new class of optical fibers is studied, i.e. microstructured fibers or photonic crystal fibers (PCF). The main objective is to characterize these fibers using different dispersion diagrams and present an interface that…
Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most…
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a proeminent role in this field since they…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
Charge layering in the close vicinity of charged interfaces is a well known effect, extensively reported in both experiments and simulations of Room Temperature Ionic Liquids (RTIL) and concentrated aqueous-like electrolytes. The…
In this paper, we present a mathematical model and numerical simulation of the evaporation and drying process of a liquid droplet containing suspended solids. This type of drying is commonly encountered in manufacturing processes such as…
This article presents a novel, robust and efficient framework for fatigue crack-propagation that combines the principles of Linear Elastic Fracture Mechanics (LEFM) with phase-field fracture (PFF). Contrary to cycle-by-cycle PFF approaches,…
Charge collection measurements performed on heavily irradiated p-spray DOFZ pixel sensors with a grazing angle hadron beam provide a sensitive determination of the electric field within the detectors. The data are compared with a complete…
We discuss an active phase field crystal (PFC) model that describes a mixture of active and passive particles. First, a microscopic derivation from dynamical density functional theory (DDFT) is presented that includes a systematic treatment…