Related papers: Molecular dynamics simulation study of self-diffus…
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial…
A granular gas composed of inelastic hard spheres or disks in the homogeneous cooling state is considered. Some of the particles are labeled and their number density exhibits a time-independent linear profile along a given direction. As a…
The rheological properties for dilute and moderately dense granular binary mixtures of smooth, inelastic hard disks/spheres under uniform shear flow in steady state conditions are reported. The results are based on the Enskog kinetic…
The bulk properties of convection in stellar and giant planet interiors are often assumed to be independent of the molecular diffusivities, which are very small. By contrast, simulations of this process in rotating, spherical shells, which…
The non-equilibrium statistical mechanics and kinetic theory for a model of a confined quasi-two-dimensional gas of inelastic hard spheres is presented. The dynamics of the particles includes an effective mechanism to transfer the energy…
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…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
Direct numerical simulations are used to study the interaction of a stream of small heavy inertial particles with the laminar and turbulent wakes of an immobile sphere facing an incompressible uniform inflow. Particles that do not collide…
The dynamics of a system composed of inelastic hard spheres or disks that are confined between two parallel vertically vibrating walls is studied (the vertical direction is defined as the direction perpendicular to the walls). The distance…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
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…
The authors present a study of the non equilibrium statistical properties of a one dimensional hard-rod fluid dissipating energy via inelastic collisions and subject to the action of a Gaussian heat bath, simulating an external driving…
We simulate the mesoscopic dynamics of droplets formed by phase separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in…
The effect of velocity correlations on the equal-time density autocorrelation function, e.g. the pair distribution function or pdf, of a hard-sphere fluid undergoing shear flow is investigated. The pdf at contact is calculated within the…
Reversible diffusion limited cluster aggregation of hard spheres with rigid bonds was simulated and the self diffusion coefficient was determined for equilibrated systems. The effect of increasing attraction strength was determined for…
The friction and diffusion coefficients of rigid spherical colloidal particles dissolved in a fluid are determined from velocity and force autocorrelation functions by mesoscale hydrodynamic simulations. Colloids with both slip and no-slip…
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 present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…