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Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
The description of surface-diffusion controlled dynamics via the phase-field method is less trivial than it appears at first sight. A seemingly straightforward approach from the literature is shown to fail to produce the correct…
In this article, microscopic understanding of the surface tension are provided, which needs basic knowledge of thermodynamics, statistical mechanics as well as continuum mechanics. By introducing the intermolecular interaction potential and…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
Plasma simulations are among the most computationally demanding scientific workloads, combining high-dimensional kinetic evolution, particle-mesh coupling, field solves, and data-intensive communication. As general-purpose processor scaling…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
Direct studies of intense laser-solid interactions is still of great challenges, because of the many coupled physical mechanisms, such as direct laser heating, ionization dynamics, collision among charged particles, and electrostatic or…
This paper is focused on the question of simulation and visualiza- tion of 3D gel and paste dynamic effects. In a first part, we introduce a 3D physically based particle (or mass-interaction) model, with a small number of masses and few…
Machine learning (ML) provides a broad spectrum of tools and architectures that enable the transformation of data from simulations and experiments into useful and explainable science, thereby augmenting domain knowledge. Furthermore,…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Bounded plasmas are characterized by a rapid but smooth transition from quasi-neutrality in the volume to electron depletion close to the electrodes and chamber walls. The thin non-neutral region, the boundary sheath, comprises only a small…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
High-power lasers offer ultrahigh intensities for plasma interactions, but they lack advanced techniques to control the properties of the fields, because no optical elements could withstand their high intensities. The vibrant field of…
Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
Simulation of the interaction of light with matter, including at the few-photon level, is important for understanding the optical and optoelectronic properties of materials, and for modeling next-generation non-linear spectroscopies that…