Related papers: Nanoscale simulations of directional locking
Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…
Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…
Directional locking occurs when a particle moving over a periodic substrate becomes constrained to travel along certain substrate symmetry directions. Such locking effects arise for colloids and superconducting vortices moving over ordered…
We investigate nanoflows through dilute disordered media by means of joint lattice Boltzmann (LB) and molecular dynamics (MD) simulations -- when the size of the obstacles is comparable to the size of the flowing particles -- for randomly…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
Plane Poiseuille flow past a nanoscale cylinder that is arbitrarily confined (i.e., symmetrically or asymmetrically confined) in a slit channel is studied via hydrodynamic lubrication theory and molecular dynamics simulations, considering…
We examine the dynamics of a single colloidal particle driven through a colloidal lattice which can distort in response to the driven particle. We find a remarkably rich variety of dynamical locking phenomena as we vary the angle of the…
Molecular dynamics simulation is applied to Poiseuille flow of liquid methane in planar graphite channels, covering channel diameters between 3 and 135 nm. On this length scale, a transition is found between the regime where local ordering…
Experiments have shown that self-propelled particles can slide along the surface of a circular obstacle without becoming trapped over long times. Using simulations and theory, we study the impact of boundary conditions on the diffusive…
We investigate the dynamics of nanoscale droplets in the vicinity of chemical steps which separate parts of a substrate with different wettabilities. Due to long-ranged dispersion forces, nanodroplets positioned on one side of the step…
We investigate the transport and separation of overdamped particles under the action of a uniform external force in a two-dimensional periodic energy landscape. Exact results are obtained for the deterministic transport in a square lattice…
Molecular dynamics simulations of dense and rarefied fluids comprising small chain molecules in chemically patterned nano-channels predict a novel switching from Poiseuille to plug flow along the channel. We also demonstrate behavior akin…
We analyze the trajectory of suspended spherical particles moving through a square array of obstacles, in the deterministic limit and at zero Reynolds number. We show that, in the dilute approximation of widely separated obstacles, the…
We study the time evolution and driven motion of thin liquid films lying on top of chemical patterns on a substrate. Lattice-Boltzmann and molecular dynamics methods are used for simulations of the flow of microscopic and nanoscopic films,…
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…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
We present a computational investigation of the mechanism governing size-based particle separation in microfluidic pinched flow fractionation. We study the behavior of particles moving through a pinching gap (i.e., a constriction in the…
Colloid or nanoparticle mobility under confinement is of central importance to a wide range of physical and biological processes. Here, we introduce a minimal model of particles in a hydrodynamic continuum to examine how particle shape and…
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…