A general methodology is presented to perform direct numerical simulations of particle dispersions in a shear flow with Lees-Edwards periodic boundary conditions. The Navier-Stokes equation is solved in oblique coordinates to resolve the incompatibility of the fluid motions with the sheared geometry, and the force coupling between colloidal particles and the host fluid is imposed by using a smoothed profile method. The validity of the method is carefully examined by comparing the present numerical results with experimental viscosity data for particle dispersions in a wide range of volume fractions and shear rates including nonlinear shear-thinning regimes.
Molecular dynamics (MD) simulations represent a powerful investigation tool in the field of soft matter. By using shear flows, one can probe the bulk rheology of complex fluids, also beyond the linear response regime, in a way that imitates laboratory experiments. One solution to impose a shear flow in particle-based simulations is the Lees-Edwards technique which ensures that particles experience shear by imposing rules for motion and interactions across the boundary in the direction of the shear plane. Despite their presentation in 1972, a readily available public implementation of Lees-Edwa…
Using particle trajectory data obtained from x-ray tomography, we determine two kinds of effective temperatures in a cyclically sheared granular system. The first one is obtained from the fluctuation-dissipation theorem which relates the diffusion and mobility of lighter tracer particles immersed in the system. The second is the Edwards compactivity defined via the packing volume fluctuations. We find robust excellent agreement between these two temperatures, independent of the type of the tracers, cyclic shear amplitudes, and particle surface roughness. We further elucidate that in granular s…
We have designed 3D numerical simulations of a soft spheres model, with size polidispersity and in athermal conditions, to study the transient shear banding that occurs during yielding of jammed soft solids. We analyze the effects of different types of drag coefficients used in the simulations and compare the results obtained using Lees-Edwards periodic boundary conditions with the case in which the same model solid is confined between two walls. The specific damping mechanism and the different boundary conditions indeed modify the load curves and the velocity profiles in the transient regime.…
Molecular dynamics simulations frequently employ periodic boundary conditions where the positions of the periodic images are manipulated in order to apply deformation to the material sample. For example, Lees-Edwards conditions use moving periodic images to apply simple shear. Here, we examine the problem of precisely comparing this type of simulation to continuum solid mechanics. We employ a hypoelastoplastic mechanical model, and develop a projection method to enforce quasistatic equilibrium. We introduce a simulation framework that uses a fixed Cartesian computational grid on a reference do…
To elucidate the key factor for the quantitative prediction of the shear-thickening in suspensions in viscoelastic fluids, direct numerical simulations of many-particle suspensions in a multi-mode Oldroyd-B fluid are performed using the smoothed profile method. Suspension flow under simple shear flow is solved under periodic boundary conditions by using Lees--Edwards boundary conditions for particle dynamics and a time-dependent oblique coordinate system that evolves with mean shear flow for fluid dynamics. Semi-dilute many-particle suspensions up to a particle volume fraction of 0.1 are inves…
We develop computational methods that incorporate shear into fluctuating hydrodynamics methods. We are motivated by the rheological responses of complex fluids and soft materials. Our approach is based on continuum stochastic hydrodynamic equations that are subject to shear boundary conditions on the unit periodic cell in a manner similar to the Lees-Edwards conditions of molecular dynamics. Our methods take into account consistently the microstructure elastic mechanics, fluid-structure hydrodynamic coupling, and thermal fluctuations. For practical simulations, we develop numerical methods for…
