Related papers: Exploring Solute-Defect Interactions in Nanosized …
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
Optomechanical manipulation of nanoparticles enabling ultimate control over their 3D motion is nowadays one of the most highly demanded links between optics, biology, medicine, microfluidics, etc., paving the way for a plethora of emerging…
Lithium-ion batteries exhibit nonlinear voltage dynamics across varying operating conditions and aging states, making accurate modeling essential for estimation, control, and health monitoring. This work compares two data-driven frameworks…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
The chemical step is an elementary pattern in chemically heterogeneous substrates, featuring two regions of different wettability separated by a sharp border. Within the framework of lubrication theory, we investigate droplet motion and the…
Incorporating molecular-scale effects in the description of contact line motion is essential for accurately capturing all sources of energy dissipation in wetting dynamics. This holds particularly true in the cases where contact line…
We develop a data-driven characterization of the pilot-wave hydrodynamic system in which a bouncing droplet self-propels along the surface of a vibrating bath. We consider drop motion in a confined one-dimensional geometry, and apply the…
Structured environment controls dynamics of light-matter interaction processes via modified local density of electromagnetic states. In typical scenarios, where nanosecond-scale fluorescent processes are involved, mechanical conformational…
Liquid droplets sliding along solid surfaces are a frequently observed phenomenon in nature, e.g., raindrops on a leaf, and in everyday situations, e.g., drops of water in a drinking glass. To model this situation, we use a phase field…
The interaction of light with metallic nanostructures produces a collective excitation of electrons at the metal surface, also known as surface plasmons. These collective excitations lead to resonances that enable the confinement of light…
Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction-diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing…
We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The multiscale approach is based on a…
The increasing penetration of renewable energy sources, characterised by low inertia and intermittent disturbances, presents substantial challenges to power system stability. As critical indicators of system stability, frequency dynamics…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Usage, manipulation, transport, delivery, and mixing of granular or particulate media, comprised of spherical or polyhedral particles, is commonly encountered in industrial sectors of construction (cement and rock fragments), pharmaceutics…
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…
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…
We present a three-dimensional model, based on cohesive spherical particles, of rain-induced landslides. The rainwater infiltration into the soil follow the either the fractional or the fractal diffusion equations. We solve analytically the…