DEM simulations of polydisperse media: efficient contact detection applied to investigate the quasi-static limit

Discrete element modeling (DEM) of polydisperse granular materials is significantly more computationally expensive than modeling of monodisperse materials as a larger number of particles are required to obtain a representative elementary volume, and standard contact detection algorithms become progressively less efficient with polydispersity. This paper presents modified contact detection and inter-processor communication schemes implemented in LAMMPS which account for particles of different sizes separately, greatly improving efficiency. This new scheme is applied to the inertial number (I), which quantifies the ratio of inertial to confining forces. This has been used to identify the quasi-static limit for shearing of granular materials, which is often taken to be I=10−3. However, the expression for the inertial number contains a particle diameter term and therefore it is unclear how to apply this for polydisperse media. Results of DEM shearing tests on polydisperse granular media are presented in order to determine whether I provides a unique quasi-static limit regardless of polydispersity and which particle diameter term should be used to calculate I. The results show that the commonly used value of I=10−3 can successfully locate the quasi-static limit for monodisperse media but not for polydisperse media, for which significant variations of macroscopic stress ratio and microscopic force and contact networks are apparent down to at least I=10−6. The quasi-static limit could not be conclusively determined for the polydisperse samples. Based on these results, the quasi-staticity of polydisperse samples should not be inferred from a low inertial number as currently formulated, irrespective of the particle diameter used in its calculation

Hydrodynamic oscillations and variable swimming speed in squirmers close to repulsive walls

We present a lattice Boltzmann study of the hydrodynamics of a fully resolved squirmer, radius R, confined in a slab of fluid between two no-slip walls. We show that the coupling between hydrodynamics and short-range repulsive interactions between the swimmer and the surface can lead to hydrodynamic trapping of both pushers and pullers at the wall, and to hydrodynamic oscillations in the case of a pusher. We further show that a pusher moves significantly faster when close to a surface than in the bulk, whereas a puller undergoes a transition between fast motion and a dynamical standstill according to the range of the repulsive interaction. Our results critically require near-field hydrodynamics; they further suggest that it should be possible to control density and speed of squirmers at a surface by tuning the range of steric and electrostatic swimmer-wall interactions.Comment: 5 + 8 pages, 4 + 4 Figure

Field-Induced Breakup of Emulsion Droplets Stabilized by Colloidal Particles

We simulate the response of a particle-stabilized emulsion droplet in an external force field, such as gravity, acting equally on all $N$ particles. We show that the field strength required for breakup (at fixed initial area fraction) decreases markedly with droplet size, because the forces act cumulatively, not individually, to detach the interfacial particles. The breakup mode involves the collective destabilization of a solidified particle raft occupying the lower part of the droplet, leading to a critical force per particle that scales approximately as $N^{-1/2}$.Comment: 4 pages, plus 3 pages of supplementary materia

Improved hydrogen gas production in microbial electrolysis cells using inexpensive recycled carbon fibre fabrics

Growing energy demands of wastewater treatment have made it vital for water companies to develop less energy intensive processes for treating wastewater if net zero emissions are to be achieved by 2050. Microbial electrolysis cells (MECs) have the potential to do this by treating water and producing renewable hydrogen gas as a product, but capital and operational costs have slowed their deployment. By using recycled carbon fibre mats, commercially viable MECs can brought closer to reality, where recycled carbon fibre anode MECs treating real wastewater (normalised ~3100 L d−1) were producing 66.77 L H2 d−1 while graphite felt anode MECs produced 3.65 L H2 d−1 per 1 m3 reactor, anodes costing £5.53 m−2 and £88.36 m−2 respectively, resulting in a total anode cost saving of 93%. This could incentivise the development of larger pilot systems, opening the door for generating greater value and a more sustainable wastewater treatment industry

Dynamics of a spherical colloid at a liquid interface:A lattice Boltzmann study

We study the dynamics of a spherical colloidal particle pulled along the fluid-fluid interface using lattice Boltzmann (LB) simulations. We consider an interface with a finite width and include both the effects of the thermodynamics of the interface and the particle wetting, characterized by the contact angle h between the particle surface and the interface, in addition to the viscosity ratio k between the two fluids. We characterize the particle dynamics by applying a constant pulling force along the interface and measure both the translational and the rotational dynamics as a function of the contact angle and the viscosity ratio. We observe that the hydrodynamic drag is reduced and the particle rotation is increased when the particle resides more in the low viscosity fluid, in agreement with previous hydrodynamic theories. We also study the case where the particle rotation is suppressed, and find an overall increase of the drag coefficient

targetDP: an Abstraction of Lattice Based Parallelism with Portable Performance

To achieve high performance on modern computers, it is vital to map algorithmic parallelism to that inherent in the hardware. From an application developer's perspective, it is also important that code can be maintained in a portable manner across a range of hardware. Here we present targetDP (target Data Parallel), a lightweight programming layer that allows the abstraction of data parallelism for applications that employ structured grids. A single source code may be used to target both thread level parallelism (TLP) and instruction level parallelism (ILP) on either SIMD multi-core CPUs or GPU-accelerated platforms. targetDP is implemented via standard C preprocessor macros and library functions, can be added to existing applications incrementally, and can be combined with higher-level paradigms such as MPI. We present CPU and GPU performance results for a benchmark taken from the lattice Boltzmann application that motivated this work. These demonstrate not only performance portability, but also the optimisation resulting from the intelligent exposure of ILP.Comment: 4 pages, 1 figure, to appear in proceedings of HPCC 2014 conferenc

Dynamic clustering and re-dispersion in concentrated colloid-active gel composites

International audienceWe study the dynamics of quasi-two-dimensional concentrated suspensions of colloidal particles in active gels by computer simulations. Remarkably, we find that activity induces a dynamic clustering of colloids even in the absence of any preferential anchoring of the active nematic director at the particle surface. When such an anchoring is present, active stresses instead compete with elastic forces and re-disperse the aggregates observed in passive colloid-liquid crystal composites. Our quasi-two-dimensional "inverse" dispersions of passive particles in active fluids (as opposed to the more common "direct" suspensions of active particles in passive fluids) provide a promising route towards the self-assembly of new soft materials

CP2K – Scalable Atomistic Simulation for the PRACE Community

This report describes the work undertaken under PRACE-1IP to support the European scientific communities who make use of CP2K in their research. This was done in two ways – firstly, by improving the performance of the code for a wide range of usage scenarios. The updated code was then tested and installed on the PRACE CURIE supercomputer. We believe this approach both supports existing user communities by delivering better application performance, and demonstrates to potential users the benefits of using optimized and scalable software like CP2K on the PRACE infrastructure