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We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
We review different (reduced) models for thin structures using bending as principal mechanism to undergo large deformations. Each model consists in the minimization of a fourth order energy, potentially subject to a nonconvex constraint.…
Simulations of fluid flow in naturally fractured rocks have implications for several subsurface applications, including energy storage and extraction, and waste storage. We are interested in flow in discrete fracture networks, which…
Many important properties of granular fluids can be represented by a system of hard spheres with inelastic collisions. Traditional methods of nonequilibrium statistical mechanics are effective for analysis and description of the inelastic…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
Granular flow dynamics on a vertically vibrated pile is studied by means of both laboratory experiments and numerical simulations. As already revealed, the depth-averaged velocity of a fully-fluidized granular pile under strong vibration,…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Gallium is a prototypical liquid metal and has gained renewed attention due to its unique properties. Characterizing and elucidating its atomic dynamics remains elusive despite numerous studies, primarily due to the challenges of…
Fluids with spatial density variations of single or mixed molecules play a key role in biophysics, soft matter and materials science. The fluid structures usually form via spinodal decomposition or nucleation following an instantaneous…
We present a graph theory-based method to characterise flow defects and structural shifts in condensed matter. We explore the connection between dynamical properties, particularly the recently introduced concept of ''softness'', and…
We present a graphical method of analyzing the infra-red fixed point structure of Pade approximant QCD. The analysis shows a spiral multi-component couplant structure as well as an infra-red attractor behavior of PQCD couplant for all…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
We propose a visual SLAM method by predicting and updating line flows that represent sequential 2D projections of 3D line segments. While feature-based SLAM methods have achieved excellent results, they still face problems in challenging…
In these lecture notes we will discuss recent progress in extracting spectral and transport properties from lattice QCD. We will focus on results of probes of the thermal QCD medium as well as transport coefficients which are important…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
We investigate the local structural fluctuations of a model equilibrium fluid with an aim of better understanding the structural basis of locally heterogeneous dynamics identified in recent simulations and experimental studies of…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
We report on a new type of experiment that enables us to monitor spatially and temporally heterogeneous dynamic properties in complex fluids. Our approach is based on the analysis of near-field speckles produced by light diffusely reflected…
The supercritical state is currently viewed as uniform on the pressure-temperature phase diagram. Supercritical fluids have the dynamic motions of a gas but are able to dissolve materials like a liquid. They have started to be deployed in…
Our understanding of the structural features of foams and emulsions has advanced significantly over the last 20 years. However, with a search for "super-stable" liquid dispersions, foam and emulsion science employs increasingly complex…