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

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

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

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

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

A simplified particulate model for coarse-grained hemodynamics simulations

Human blood flow is a multi-scale problem: in first approximation, blood is a dense suspension of plasma and deformable red cells. Physiological vessel diameters range from about one to thousands of cell radii. Current computational models either involve a homogeneous fluid and cannot track particulate effects or describe a relatively small number of cells with high resolution, but are incapable to reach relevant time and length scales. Our approach is to simplify much further than existing particulate models. We combine well established methods from other areas of physics in order to find the essential ingredients for a minimalist description that still recovers hemorheology. These ingredients are a lattice Boltzmann method describing rigid particle suspensions to account for hydrodynamic long range interactions and---in order to describe the more complex short-range behavior of cells---anisotropic model potentials known from molecular dynamics simulations. Paying detailedness, we achieve an efficient and scalable implementation which is crucial for our ultimate goal: establishing a link between the collective behavior of millions of cells and the macroscopic properties of blood in realistic flow situations. In this paper we present our model and demonstrate its applicability to conditions typical for the microvasculature.Comment: 12 pages, 11 figure

A Stability Diagram for Dense Suspensions of Model Colloidal Al2O3-Particles in Shear Flow

In Al2O3 suspensions, depending on the experimental conditions very different microstructures can be found, comprising fluid like suspensions, a repulsive structure, and a clustered microstructure. For technical processing in ceramics, the knowledge of the microstructure is of importance, since it essentially determines the stability of a workpiece to be produced. To enlighten this topic, we investigate these suspensions under shear by means of simulations. We observe cluster formation on two different length scales: the distance of nearest neighbors and on the length scale of the system size. We find that the clustering behavior does not depend on the length scale of observation. If inter-particle interactions are not attractive the particles form layers in the shear flow. The results are summarized in a stability diagram.Comment: 15 pages, 10 figures, revised versio

Solubility isotope effects in aqueous solutions of methane

The isotope effect on the Henry's law coefficients of methane in aqueous solution (H/D and C-12/C-13 substitution) are interpreted using the statistical mechanical theory of condensed phase isotope effects. The missing spectroscopic data needed for the implementation of the theory were obtained either experimentally (infrared measurements), by computer simulation (molecular dynamics technique), or estimated using the Wilson's GF matrix method. The order of magnitude and sign of both solute isotope effects can be predicted by the theory. Even a crude estimation based on data from previous vapor pressure isotope effect studies of pure methane at low temperature can explain the inverse effect found for the solubility of deuterated methane in water. (C) 2002 American Institute of Physics

3D simulations of gas puff effects on edge plasma and ICRF coupling in JET

Recent JET (ITER-Like Wall) experiments have shown that the fueling gas puffed from different locations of the vessel can result in different scrape-off layer (SOL) density profiles and therefore different radio frequency (RF) coupling. To reproduce the experimental observations, to understand the associated physics and to optimize the gas puff methods, we have carried out three-dimensional (3D) simulations with the EMC3-EIRENE code in JET-ILW including a realistic description of the vessel geometry and the gas injection modules (GIMs) configuration. Various gas puffing methods have been investigated, in which the location of gas fueling is the only variable parameter. The simulation results are in quantitative agreement with the experimental measurements. They confirm that compared to divertor gas fueling, mid-plane gas puffing increases the SOL density most significantly but locally, while top gas puffing increases it uniformly in toroidal direction but to a lower degree. Moreover, the present analysis corroborates the experimental findings that combined gas puff scenarios-based on distributed main chamber gas puffing-can be effective in increasing the RF coupling for multiple antennas simultaneously. The results indicate that the spreading of the gas, the local ionization and the transport of the ionized gas along the magnetic field lines connecting the local gas cloud in front of the GIMs to the antennas are responsible for the enhanced SOL density and thus the larger RF coupling