112 research outputs found
Roughness gradient induced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study
The effect of a step wise change in the pillar density on the dynamics of
droplets is investigated via three-dimensional lattice Boltzmann simulations.
For the same pillar density gradient but different pillar arrangements, both
motion over the gradient zone as well as complete arrest are observed. In the
moving case, the droplet velocity scales approximately linearly with the
texture gradient. A simple model is provided reproducing the observed linear
behavior. The model also predicts a linear dependence of droplet velocity on
surface tension. This prediction is clearly confirmed via our computer
simulations for a wide range of surface tensions.Comment: 6 pages, 8 figure
Control of Superselectivity by Crowding in Three-Dimensional Hosts
Motivated by the fine compositional control observed in membraneless droplet organelles in cells, we investigate how a sharp binding-unbinding transition can occur between multivalent client molecules and receptors embedded in a porous three-dimensional structure. In contrast to similar superselective binding previously observed at surfaces, we have identified that a key effect in a three-dimensional environment is that the presence of inert crowding agents can significantly enhance or even introduce superselectivity. In essence, molecular crowding initially suppresses binding via an entropic penalty, but the clients can then more easily form many bonds simultaneously. We demonstrate the robustness of the superselective behavior with respect to client valency, linker length, and binding interactions in Monte Carlo simulations of an archetypal lattice polymer model
Learning dynamical information from static protein and sequencing data
Many complex processes, from protein folding to neuronal network dynamics, can be described as stochastic exploration of a high-dimensional energy landscape. While efficient algorithms for cluster detection in high-dimensional spaces have been developed over the last two decades, considerably less is known about the reliable inference of state transition dynamics in such settings. Here, we introduce a flexible and robust numerical framework to infer Markovian transition networks directly from time-independent data sampled from stationary equilibrium distributions. We demonstrate the practical potential of the inference scheme by reconstructing the network dynamics for several protein folding transitions, gene-regulatory network motifs and HIV evolution pathways. The predicted network topologies and relative transition time scales agree well with direct estimates from time-dependent molecular dynamics data, stochastic simulations and phylogenetic trees, respectively. Owing to its generic structure, the framework introduced here will be applicable to high-throughput RNA and protein sequencing datasets and future cryo-electronmicroscopy data
Multicomponent flow on curved surfaces : A vielbein lattice Boltzmann approach
We develop and implement a novel finite difference lattice Boltzmann scheme to study multicomponent flows on curved surfaces, coupling the continuity and Navier-Stokes equations with the
Cahn-Hilliard equation to track the evolution of the binary fluid interfaces. The standard lattice
Boltzmann method relies on regular Cartesian grids, which makes it generally unsuitable to study
flow problems on curved surfaces. To alleviate this limitation, we use a vielbein formalism to write
down the Boltzmann equation on an arbitrary geometry, and solve the evolution of the fluid distribution functions using a finite difference method. Focussing on the torus geometry as an example of
a curved surface, we demonstrate drift motions of fluid droplets and stripes embedded on the surface
of such geometries. Interestingly, they migrate in opposite directions: fluid droplets to the outer
side while fluid stripes to the inner side of the torus. For the latter we demonstrate that the global
minimum configuration is unique for small stripe widths, but it becomes bistable for large stripe
widths. Our simulations are also in agreement with analytical predictions for the Laplace pressure of
the fluid stripes, and their damped oscillatory motion as they approach equilibrium configurations,
capturing the corresponding decay timescale and oscillation frequency. Finally, we simulate the
coarsening dynamics of phase separating binary fluids in the hydrodynamics and diffusive regimes
for tori of various shapes, and compare the results against those for a flat two-dimensional surface. Our finite difference lattice Boltzmann scheme can be extended to other surfaces and coupled
to other dynamical equations, opening up a vast range of applications involving complex flows on
curved geometries
Impalement transitions in droplets impacting microstructured superhydrophobic surfaces
Liquid droplets impacting a superhydrophobic surface decorated with
micro-scale posts often bounce off the surface. However, by decreasing the
impact velocity droplets may land on the surface in a fakir state, and by
increasing it posts may impale droplets that are then stuck on the surface. We
use a two-phase lattice-Boltzmann model to simulate droplet impact on
superhydrophobic surfaces, and show that it may result in a fakir state also
for reasonable high impact velocities. This happens more easily if the surface
is made more hydrophobic or the post height is increased, thereby making the
impaled state energetically less favourable.Comment: 8 pages, 4 figures, to appear in Europhysics Letter
Dynamics of the spontaneous breakdown of superhydrophobicity
Drops deposited on rough and hydrophobic surfaces can stay suspended with gas
pockets underneath the liquid, then showing very low hydrodynamic resistance.
When this superhydrophobic state breaks down, the subsequent wetting process
can show different dynamical properties. A suitable choice of the geometry can
make the wetting front propagate in a stepwise manner leading to {\it
square-shaped} wetted area: the front propagation is slow and the patterned
surface fills by rows through a {\it zipping} mechanism. The multiple time
scale scenario of this wetting process is experimentally characterized and
compared to numerical simulations.Comment: 7 pages, 5 figure
Dynamics of gravity driven three-dimensional thin films on hydrophilic-hydrophobic patterned substrates
We investigate numerically the dynamics of unstable gravity driven
three-dimensional thin liquid films on hydrophilic-hydrophobic patterned
substrates of longitudinal stripes and checkerboard arrangements. The thin film
can be guided preferentially on hydrophilic longitudinal stripes, while fingers
develop on adjacent hydrophobic stripes if their width is large enough. On
checkerboard patterns, the film fingering occurs on hydrophobic domains, while
lateral spreading is favoured on hydrophilic domains, providing a mechanism to
tune the growth rate of the film. By means of kinematical arguments, we
quantitatively predict the growth rate of the contact line on checkerboard
arrangements, providing a first step towards potential techniques that control
thin film growth in experimental setups.Comment: 30 pages, 12 figure
Lattice Boltzmann simulations in microfluidics: probing the no-slip boundary condition in hydrophobic, rough, and surface nanobubble laden microchannels
In this contribution we review recent efforts on investigations of the effect
of (apparent) boundary slip by utilizing lattice Boltzmann simulations. We
demonstrate the applicability of the method to treat fundamental questions in
microfluidics by investigating fluid flow in hydrophobic and rough
microchannels as well as over surfaces covered by nano- or microscale gas
bubbles.Comment: 11 pages, 6 figure
Capillary filling with wall corrugations] Capillary filling in microchannels with wall corrugations: A comparative study of the Concus-Finn criterion by continuum, kinetic and atomistic approaches
We study the impact of wall corrugations in microchannels on the process of
capillary filling by means of three broadly used methods - Computational Fluid
Dynamics (CFD), Lattice-Boltzmann Equations (LBE) and Molecular Dynamics (MD).
The numerical results of these approaches are compared and tested against the
Concus-Finn (CF) criterion, which predicts pinning of the contact line at
rectangular ridges perpendicular to flow for contact angles theta > 45. While
for theta = 30, theta = 40 (no flow) and theta = 60 (flow) all methods are
found to produce data consistent with the CF criterion, at theta = 50 the
numerical experiments provide different results. Whilst pinning of the liquid
front is observed both in the LB and CFD simulations, MD simulations show that
molecular fluctuations allow front propagation even above the critical value
predicted by the deterministic CF criterion, thereby introducing a sensitivity
to the obstacle heigth.Comment: 25 pages, 8 figures, Langmuir in pres
Numerical study of wetting transitions on biomimetic surfaces using a lattice Boltzmann approach with large density ratio
The hydrophobicity of natural surfaces have drawn much attention of scientific communities in recent years. By mimicking natural surfaces, the manufactured biomimetic hydrophobic surfaces have been widely applied to green technologies such as self-cleaning surfaces. Although the theories for wetting and hydrophobicity have been developed, the mechanism of wetting transitions between heterogeneous wetting state and homogeneous wetting state is still not fully clarified. As understanding of wetting transitions is crucial for manufacturing a biomimetic superhydrophobic surface, more fundamental discussions in this area should be carried out. In the present work the wetting transitions are numerically studied using a phase field lattice Boltzmann approach with large density ratio, which should be helpful in understanding the mechanism of wetting transitions. The dynamic wetting transition processes between Cassie-Baxter state and Wenzel state are presented, and the energy barrier and the gravity effect on transition are discussed. It is found that the two wetting transition processes are irreversible for specific inherent contact angles and have different transition routes, the energy barrier exists on an ideally patterned surface and the gravity can be crucial to overcome the energy barrier and trigger the transition
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