Stress response and structural transitions in sheared gyroidal and lamellar amphiphilic mesophases: lattice-Boltzmann simulations

We report on the stress response of gyroidal and lamellar amphiphilic mesophases to steady shear simulated using a bottom-up lattice-Boltzmann model for amphiphilic fluids and sliding periodic (Lees-Edwards) boundary conditions. We study the gyroid per se (above the sponge-gyroid transition, of high crystallinity) and the molten gyroid (within such a transition, of shorter-range order). We find that both mesophases exhibit shear-thinning, more pronounced and at lower strain rates for the molten gyroid. At late times after the onset of shear, the skeleton of the crystalline gyroid becomes a structure of interconnected irregular tubes and toroidal rings, mostly oriented along the velocity ramp imposed by the shear, in contradistinction with free-energy Langevin-diffusion studies which yield a much simpler structure of disentangled tubes. We also compare the shear stress and deformation of lamellar mesophases with and without amphiphile when subjected to the same shear flow applied normal to the lamellae. We find that the presence of amphiphile allows (a) the shear stress at late times to be higher than in the case without amphiphile, and (b) the formation of rich patterns on the sheared interface, characterised by alternating regions of high and low curvature.Comment: 15 pages, 10 figures, Physical Review E, in pres

Large-scale grid-enabled lattice-Boltzmann simulations of complex fluid flow in porous media and under shear

Well designed lattice-Boltzmann codes exploit the essentially embarrassingly parallel features of the algorithm and so can be run with considerable efficiency on modern supercomputers. Such scalable codes permit us to simulate the behaviour of increasingly large quantities of complex condensed matter systems. In the present paper, we present some preliminary results on the large scale three-dimensional lattice-Boltzmann simulation of binary immiscible fluid flows through a porous medium derived from digitised x-ray microtomographic data of Bentheimer sandstone, and from the study of the same fluids under shear. Simulations on such scales can benefit considerably from the use of computational steering and we describe our implementation of steering within the lattice-Boltzmann code, called LB3D, making use of the RealityGrid steering library. Our large scale simulations benefit from the new concept of capability computing, designed to prioritise the execution of big jobs on major supercomputing resources. The advent of persistent computational grids promises to provide an optimal environment in which to deploy these mesoscale simulation methods, which can exploit the distributed nature of compute, visualisation and storage resources to reach scientific results rapidly; we discuss our work on the grid-enablement of lattice-Boltzmann methods in this context.Comment: 17 pages, 6 figures, accepted for publication in Phil.Trans.R.Soc.Lond.

Ludwig: A parallel Lattice-Boltzmann code for complex fluids

This paper describes `Ludwig', a versatile code for the simulation of Lattice-Boltzmann (LB) models in 3-D on cubic lattices. In fact `Ludwig' is not a single code, but a set of codes that share certain common routines, such as I/O and communications. If `Ludwig' is used as intended, a variety of complex fluid models with different equilibrium free energies are simple to code, so that the user may concentrate on the physics of the problem, rather than on parallel computing issues. Thus far, `Ludwig''s main application has been to symmetric binary fluid mixtures. We first explain the philosophy and structure of `Ludwig' which is argued to be a very effective way of developing large codes for academic consortia. Next we elaborate on some parallel implementation issues such as parallel I/O, and the use of MPI to achieve full portability and good efficiency on both MPP and SMP systems. Finally, we describe how to implement generic solid boundaries, and look in detail at the particular case of a symmetric binary fluid mixture near a solid wall. We present a novel scheme for the thermodynamically consistent simulation of wetting phenomena, in the presence of static and moving solid boundaries, and check its performance.Comment: Submitted to Computer Physics Communication

Arrest stress of uniformly sheared wet granular matter

We conduct extensive independent numerical experiments considering frictionless disks without internal degrees of freedom (rotation etc.) in two dimensions. We report here that for a large range of the packing fractions below random-close packing, all components of the stress tensor of wet granular materials remain finite in the limit of zero shear rate. This is direct evidence for a fluid-to-solid arrest transition. The offset value of the shear stress characterizes plastic deformation of the arrested state {which corresponds to {\em dynamic yield stress} of the system}. {Based on an analytical line of argument, we propose that the mean number of capillary bridges per particle, $\nu$, follows a non-trivial dependence on the packing fraction, $\phi$, and the capillary energy, \vareps. Most noticeably, we show that $\nu$ is a generic and universal quantity which does not depend on the driving protocol.} Using this universal quantity, we calculate the arrest stress, $\sigma_a$, analytically based on a balance of the energy injection rate due to the external force driving the flow and the dissipation rate accounting for the rupture of capillary bridges. The resulting prediction of $\sigma_a$ is a non-linear function of the packing fraction $\phi$, and the capillary energy \vareps. This formula provides an excellent, parameter-free prediction of the numerical data. Corrections to the theory for small and large packing fractions are connected to the emergence of shear bands and of contributions to the stress from repulsive particle interactions, respectively.Comment: 7 pages, g figure