Molecular simulations of interfacial systems: challenges, applications and future perspectives

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We present a numerical model for the approximation of multiphase flows with free surfaces and strong interfacial effects. The model relies on the multiphase incompressible Navier-Stokes equations, and includes surface tension effects on the interfaces betw ...

A method for optimizing at least one of a geometry, an implantation procedure, and/or stimulation protocol of one or more electrodes for an electrical stimulation of a target structure in a nervous system of a living being by a computer device, the method ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

In the field of electrochemical CO2 reduction, both continuum models and molecular dynamics (MD) models have been used to understand the electric double layer (EDL). MD often focuses on the region within a few nm of the electrode, while continuum models ca ...

The local undercut defects at the weld toe provide a potential initiation site for fatigue cracks and significantly impact the structure's fatigue strength. The influence of continuous undercut depth on fatigue performance is widely studied, but the resear ...

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

In this thesis, we concentrate on advancing high-level behavioral control policies for robotic systems within the framework of Dynamical Systems (DS). Throughout the course of this research, a unifying thread weaving through diverse fields emerges, and tha ...

This paper presents the new 2D electrostatic particle -in -cell code FENNECS developed to study the formation of magnetized non -neutral plasmas in geometries with azimuthal symmetry. This code has been developed in the domain of gyrotron electron gun desi ...

Glacial moulins (cylindrical meltwater drainage shafts) provide valuable insights into glacier dynamics, but are inaccessible and hazardous environments for humans to study. Exploring them using passive sensor probes has revealed their complex geometry, wh ...

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

Silicate glasses have played a major role as structural and functional materials in human civilization since ancient Egypt. Despite their widespread use and importance in modern society, silica glasses with complex geometries are only fabricated in automat ...

Heterogeneous ice nucleation is a ubiquitous process in the natural and built environment. Deposition ice nucleation, i.e. heterogeneous ice nucleation that - according to the traditional view - occurs in a subsaturated water vapor environment and in the a ...

Electric vehicles (EVs) currently dominate the sales in the automotive market. A big leap in this market can be made by developing a photovoltaic product that can be integrated to an EV, as it can boost the driving range of the EV while reducing the chargi ...

Microplastics, especially aged microplastics can become vectors of metals from environment to organisms with potential negative effects on food chain. However, a few studies focused on the bioavailability of adsorbed metals and most studies related to aged ...

JUK-8 ([Zn(oba)(pip)]n, oba2- = 4,4 '-oxybis(benzenedicarboxylate), pip = 4-pyridyl-functionalized benzene-1,3-dicarbohydrazide) is a hydrolytically stable flexible metal-organic framework. Owing to its unusual adsorptive properties, JUK-8 can be considere ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

It is of great interest to the energy community to understand how the mechano-physico-chemical phenomena that eventually lead to device degradation are related to the startup, operation, and shutdown phases. For electrocatalytic systems operating in liquid ...

Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently flat surfaces is revealed. Roughness i ...

In this work, various methods were used to improve the printability of a photocurable polyvinylsilazane resin filled with silicon nitride particles for digital light processing. The developed resin was used as a preceramic polymer for polymer-to-ceramic co ...

Digital twins are virtual models of physical objects or systems that enable real-time monitoring and analysis. In the ﬁeld of stone masonry buildings, digital twins can be used to assess damage, predict maintenance needs, and opti- mize building performanc ...

Molecular simulations of interfacial systems: challenges, applications and future perspectives

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A cut-cell method for the numerical simulation of 3D multiphase flows with strong interfacial effects

A method and system for optimizing design, implantation, and stimulation protocols of electrodes stimulating the nervous system

Efficient and insightful descriptors for representing molecular and material space

Contrasting Views of the Electric Double Layer in Electrochemical CO2 Reduction: Continuum Models vs Molecular Dynamics

Strain-based analysis on the influence of local undercut geometry on fatigue crack initiation life

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Geometric Learning: Leveraging differential geometry for learning and control

FENNECS: a novel particle-in-cell code for simulating the formation of magnetized non-neutral plasmas trapped by electrodes of complex geometries

Into the ice: Exploration and data capturing in glacial moulins by a tethered robot

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Multimaterial Volumetric Printing of Silica-Based Glasses

The molecular scale mechanism of deposition ice nucleation on silver iodide

Stress tolerance of lightweight glass-free PV modules for vehicle integration

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Co-Adsorption of Alcohols and Water in JUK-8 Studied Using Quasi-Equilibrated Thermodesorption

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Quasi-operando Transmission Electron Microscopy Diagnostics for Electrocatalytic Processes in Liquids

Roughness Evolution Induced by Third-Body Wear

Influence of Si3N4 fillers and pyrolysis profile on the microstructure of additively manufactured silicon carbonitride ceramics derived from polyvinylsilazane

Digital Twins of Stone Masonry Buildings for Damage Assessment