Emergence of rheological properties in lattice Boltzmann simulations of gyroid mesophases

We use a lattice Boltzmann (LB) kinetic scheme for modelling amphiphilic fluids that correctly predicts rheological effects in flow. No macroscopic parameters are included in the model. Instead, three-dimensional hydrodynamic and rheological effects are emergent from the underlying particulate conservation laws and interactions. We report evidence of shear thinning and viscoelastic flow for a self-assembled gyroid mesophase. This purely kinetic approach is of general importance for the modelling and simulation of complex fluid flows in situations when rheological properties cannot be predicted {\em a priori}.Comment: 7 pages, 5 figure

Large-scale lattice Boltzmann simulations of complex fluids: advances through the advent of computational grids

During the last two years the RealityGrid project has allowed us to be one of the few scientific groups involved in the development of computational grids. Since smoothly working production grids are not yet available, we have been able to substantially influence the direction of software development and grid deployment within the project. In this paper we review our results from large scale three-dimensional lattice Boltzmann simulations performed over the last two years. We describe how the proactive use of computational steering and advanced job migration and visualization techniques enabled us to do our scientific work more efficiently. The projects reported on in this paper are studies of complex fluid flows under shear or in porous media, as well as large-scale parameter searches, and studies of the self-organisation of liquid cubic mesophases. Movies are available at http://www.ica1.uni-stuttgart.de/~jens/pub/05/05-PhilTransReview.htmlComment: 18 pages, 9 figures, 4 movies available, accepted for publication in Phil. Trans. R. Soc. London Series

Massively parallel molecular-continuum simulations with the macro-micro-coupling tool

Efficient implementations of hybrid molecular-continuum flow solvers are required to allow for fast and massively parallel simulations of large complex systems. Several coupling strategies have been proposed over the last years for 2D/ 3D, time-dependent/ steady-state or compressible/incompressible scenarios. Despite their different application areas, most of these schemes comprise the same or similar building blocks. Still, to the authors’ knowledge, no common implementation of these building blocks is available yet. In this contribution, the Macro-Micro-Coupling tool is presented which is meant to support developers in coupling mesh-based methods with molecular dynamics. It is written in C++ and supports two- and three-dimensional scenarios. Its design is reviewed, and aspects for massively parallel coupled scenarios are addressed. Afterwards, scaling results are presented for a hybrid simulation which couples a molecular dynamics code to the Lattice Boltzmann application of the Peano framework

Closed formula for the transport of micro-nano-particle across model porous media

In the last decade the Fick-Jacobs approximation has been exploited to capture the transport across constrictions. Here, we review the derivation of the Fick-Jacobs equation with particular emphasis on its linear response regime. We show that for fore-aft symmetric channels the flux of non-interacting systems is fully captured by its linear response regime. For this case we derive a very simple formula that captures the correct trends and that can be exploited as a simple tool to design experiments or simulations. Finally, we show that higher order corrections in the flux may appear for non-symmetric channels

Slip flow over structured surfaces with entrapped microbubbles

On hydrophobic surfaces, roughness may lead to a transition to a superhydrophobic state, where gas bubbles at the surface can have a strong impact on a detected slip. We present two-phase lattice Boltzmann simulations of a Couette flow over structured surfaces with attached gas bubbles. Even though the bubbles add slippery surfaces to the channel, they can cause negative slip to appear due to the increased roughness. The simulation method used allows the bubbles to deform due to viscous stresses. We find a decrease of the detected slip with increasing shear rate which is in contrast to some recent experimental results implicating that bubble deformation cannot account for these experiments. Possible applications of bubble surfaces in microfluidic devices are discussed.Comment: 4 pages, 4 figures. v2: revised version, to appear in Phys. Rev. Let

Electroneutrality breakdown for electrolytes embedded in varying-section nanopores

We determine the local charge dynamics of a $z-z$ electrolyte embedded in a varying-section channel. By means of an expansion based on the length scale separation between the axial and transverse direction of the channel, we derive closed formulas for the local excess charge for both, dielectric and conducting walls, in $2D$ (planar geometry) as well as in $3D$ (cylindrical geometry). Our results show that, even at equilibrium, the local charge electroneutrality is broken whenever the section of the channel is not homogeneous for both dielectric and conducting walls as well as for $2D$ and $3D$ channels. Interestingly, even within our expansion, the local excess charge in the fluid can be comparable to the net charge on the walls. We critically discuss the onset of such local electroneutrality breakdown in particular with respect to the correction that it induces on the effective free energy profile experienced by tracer ions

Order-disorder transition in nanoscopic semiconductor quantum rings

Using the path integral Monte Carlo technique we show that semiconductor quantum rings with up to six electrons exhibit a temperature, ring diameter, and particle number dependent transition between spin ordered and disordered Wigner crystals. Due to the small number of particles the transition extends over a broad temperature range and is clearly identifiable from the electron pair correlation functions.Comment: 4 pages, 5 figures, For recent information on physics of small systems see http://www.smallsystems.d

Turning catalytically active pores into active pumps

We develop a semi-analytical model of self-diffusioosmotic transport in active pores, which includes advective transport and the inverse chemical reaction which consumes solute. In previous work (Phys. Rev. Lett. 129, 188003, 2022), we have demonstrated the existence of a spontaneous symmetry breaking in fore-aft symmetric pores that enables them to function as a micropump. We now show that this pumping transition is controlled by three timescales. Two timescales characterize advective and diffusive transport. The third timescale corresponds to how long a solute molecule resides in the pore before being consumed. Introducing asymmetry to the pore (either via the shape or the catalytic coating) reveals a second type of advection-enabled transitions. In asymmetric pores, the flow rate exhibits discontinuous jumps and hysteresis loops upon tuning the parameters that control the asymmetry. This work demonstrates the interconnected roles of shape and catalytic patterning in the dynamics of active pores, and shows how to design a pump for optimum performance

Simulations of slip flow on nanobubble-laden surfaces

On microstructured hydrophobic surfaces, geometrical patterns may lead to the appearance of a superhydrophobic state, where gas bubbles at the surface can have a strong impact on the fluid flow along such surfaces. In particular, they can strongly influence a detected slip at the surface. We present two-phase lattice Boltzmann simulations of a flow over structured surfaces with attached gas bubbles and demonstrate how the detected slip depends on the pattern geometry, the bulk pressure, or the shear rate. Since a large slip leads to reduced friction, our results allow to assist in the optimization of microchannel flows for large throughput.Comment: 22 pages, 12 figure

Emulsification in binary liquids containing colloidal particles: a structure-factor analysis

We present a quantitative confocal-microscopy study of the transient and final microstructure of particle-stabilised emulsions formed via demixing in a binary liquid. To this end, we have developed an image-analysis method that relies on structure factors obtained from discrete Fourier transforms of individual frames in confocal image sequences. Radially averaging the squared modulus of these Fourier transforms before peak fitting allows extraction of dominant length scales over the entire temperature range of the quench. Our procedure even yields information just after droplet nucleation, when the (fluorescence) contrast between the two separating phases is scarcely discernable in the images. We find that our emulsions are stabilised on experimental time scales by interfacial particles and that they are likely to have bimodal droplet-size distributions. We attribute the latter to coalescence together with creaming being the main coarsening mechanism during the late stages of emulsification and we support this claim with (direct) confocal-microscopy observations. In addition, our results imply that the observed droplets emerge from particle-promoted nucleation, possibly followed by a free-growth regime. Finally, we argue that creaming strongly affects droplet growth during the early stages of emulsification. Future investigations could clarify the link between quench conditions and resulting microstructure, paving the way for tailor-made particle-stabilised emulsions from binary liquids.Comment: http://iopscience.iop.org/0953-8984/22/45/455102