Related papers: Molecular dynamics simulation: a tool for explorat…
Active turbulence is a paradigmatic and fascinating example of self-organized motion at large scales occurring in active matter. We employ massive hydrodynamic simulations of suspensions of resolved model microswimmers to tackle the…
The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
Recent advances in quantum simulators permit unitary evolution interspersed with locally resolved mid-circuit measurements. This paves the way for the observation of large-scale space-time structures in quantum trajectories and opens a…
Microscopic dynamics reveal the origin of the bulk rheological response in complex fluids. In model systems particle motion can be tracked, but for industrially relevant samples this is often impossible. Here we adapt differential dynamic…
The diffusion of active microscopic organisms in complex environments plays an important role in a wide range of biological phenomena from cell colony growth to single organism transport. Here, we investigate theoretically and…
We introduce a system of shallow water-type equations to model laboratory experiments of particle-laden flows. We explore homogeneous liquid-solid suspensions of fine, non-cohesive, monodisperse glass beads which propagate as an equivalent…
Swimming droplets are a class of active particles whose motility changes as a function of time due to shrinkage and self-avoidance of their trail. Here we combine experiments and theory to show that our non-Markovian droplet (NMD) model,…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…
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…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
We investigate pores in fluid membranes by molecular dynamics simulations of an amphiphile-solvent mixture, using a molecular coarse-grained model. The amphiphilic membranes self-assemble into a lamellar stack of amphiphilic bilayers…
Two-dimensional Molecular Dynamics simulations are used to model the free surface flow of spheres falling down an inclined chute. The interaction between the particles in our model is assumed to be subjected to the Hertzian contact force…
Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…
Discrete particle simulation methods have been used to study axial segregation in a horizontal rotating cylinder that is partially filled with a mixture of two different kinds of granular particles. Under suitable conditions segregation was…
Turbulent thermals emerge in a wide variety of geophysical and industrial flows, such as atmospheric cumulus convection and pollutant dispersal in oceans and lakes. When a buoyant fluid mass rises, or sinks, heat and mass transfers occur by…
A binary fluid mixture in contact with lateral particle reservoirs is considered. By imposing different particle concentrations in these reservoirs, the system can be maintained under controlled non-equilibrium conditions. Previous…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
Flowing granular materials segregate due to differences in particle size (driven by percolation) and density (driven by buoyancy). Modelling the segregation of mixtures of large/heavy particles and small/light particles is challenging due…