Related papers: Nanoscale simulations of directional locking
The use of ultra-thin, i.e., monolayer films plays an important role for the emerging field of nano-fluidics. Since the dynamics of such films is governed by the interplay between substrate-fluid and fluid-fluid interactions, the transport…
We present three-dimensional numerical simulations, employing the well-established lattice Boltzmann method, and investigate similarities and differences between surfactants and nanoparticles as additives at a fluid-fluid interface. We…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…
Evolution of a suspension drop entrained by Poiseuille flow is studied numerically at a low Reynolds number. A suspension drop is modelled by a cloud of many non-touching particles, initially randomly distributed inside a spherical volume…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
We numerically investigate collective ordering and disordering effects for vortices in type-II superconductors interacting with square and triangular substrate arrays under a dc drive that is slowly rotated with respect to the fixed…
Porous materials are used in a variety of industrial applications owing to their large surface areas, large pore volumes, hierarchical porosities, and low densities. The motion of particles inside the pores of porous materials has attracted…
The properties of a particle diffusing on a one-dimensional lattice where at each site a random barrier and a random trap act simultaneously on the particle are investigated by numerical and analytical techniques. The combined effect of…
Understanding the flow of liquid crystals in microfluidic environments plays an important role in many fields, including device design and microbiology. We perform hybrid lattice-Boltzmann simulations of a nematic liquid crystal flowing…
We study driven particle systems with excluded volume interactions on a two-lane ladder with periodic boundaries, using Monte Carlo simulation, cluster mean-field theory, and numerical solution of the master equation. Particles in one lane…
The macroscopic behavior of dense suspensions of neutrally-buoyant spheres in turbulent plane channel flow is examined. We show that particles larger than the smallest turbulence scales cause the suspension to deviate from the continuum…
We describe results of measurements of the orientational motion of glass microrods in a microchannel flow, following the orientational motion of particles with different shapes. We determine how the orientational dynamics depends on the…
We study numerically how multiple deformable capsules squeeze into a constriction. This situation is largely encountered in microfluidic chips designed to manipulate living cells, which are soft entities. We use fully three-dimensional…
Droplets are essential for spatially controlling biomolecules in cells. To work properly, cells need to control the emergence and morphology of droplets. On the one hand, driven chemical reactions can affect droplets profoundly. For…
The non-equilibrium structural and dynamical properties of a semiflexible polymer confined in a cylindrical microchannel and exposed to a Poiseuille flow is studied by mesoscale hydrodynamic simulations. For a polymer with a length half of…
We analyse the self-diffusiophoresis of a spherical particle animated by a nonuniform chemical reaction at its boundary. We consider two models of solute absorption, one with a specified distribution of interfacial solute flux, and one…
In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…
Simulating percolation and critical phenomena of labelled species inside films composed of single-component linear homogeneous macromolecules using molecular Monte Carlo method in 3 dimensions, we study dependence of these conducting…
This paper considers particle propagation in a cylindrical molecular communication channel, e.g. a simplified model of a blood vessel. Emitted particles are influenced by diffusion, flow, and a vertical force induced e.g. by gravity or…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…