Anthony J. C. Ladd

Numerical simulations of particulate suspensions via a discretized Boltzmann equation. Part 1. Theoretical foundation

A new and very general technique for simulating solid-fluid suspensions is described ; its most important feature is that the computational cost scales linearly with the number of particles. The method combines Newtonian dynamics of the solid particles with a discretized Boltzmann equation for the fluid phase; the many-body hydrodynamic interactions are fully accounted for, both in the creeping-flow regime and at higher Reynolds numbers. Brownian motion of the solid particles arises spontaneously from stochastic fluctuations in the fluid stress tensor, rather than from random forces or displacements applied directly to the particles. In this paper, the theoretical foundations of the technique are laid out, illustrated by simple analytical and numerical examples; in a companion paper (Part 2), extensive numerical tests of the method, for stationary flows, time-dependent flows, and finite-Reynolds-number flows, are reported.

Numerical simulations of particulate suspensions via a discretized Boltzmann equation. Part 2. Numerical results

A new and very general technique for simulating solid–fluid suspensions has been described in a previous paper (Part 1); the most important feature of the new method is that the computational cost scales linearly with the number of particles. In this paper (Part 2), extensive numerical tests of the method are described; results are presented for creeping flows, both with and without Brownian motion, and at finite Reynolds numbers. Hydrodynamic interactions, transport coefficients, and the short-time dynamics of random dispersions of up to 1024 colloidal particles have been simulated.

New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres

We present a new method to compute the absolute free energy of arbitrary solid phases by Monte Carlo simulation. The method is based on the construction of a reversible path from the solid phase under consideration to an Einstein crystal with the same crystallographic structure. As an application of the method we have recomputed the free energy of the fcc hard‐sphere solid at melting. Our results agree well with the single occupancy cell results of Hoover and Ree. The major source of error is the nature of the extrapolation procedure to the thermodynamic limit. We have also computed the free energy difference between hcp and fcc hard‐sphere solids at densities close to melting. We find that this free energy difference is not significantly different from zero: −0.001

Moderate-Reynolds-number flows in ordered and random arrays of spheres

Lattice-Boltzmann simulations are used to examine the effects of fluid inertia, at moderate Reynolds numbers, on flows in simple cubic, face-centred cubic and random arrays of spheres. The drag force on the spheres, and hence the permeability of the arrays, is calculated as a function of the Reynolds number at solid volume fractions up to the close-packed limits of the arrays. At Reynolds numbers up to O (10 2 ), the non-dimensional drag force has a more complex dependence on the Reynolds number and the solid volume fraction than suggested by the well-known Ergun correlation, particularly at solid volume fractions smaller than those that can be achieved in physical experiments. However, good agreement is found between the simulations and Erguns correlation at solid volume fractions approaching the close-packed limit. For ordered arrays, the drag force is further complicated by its dependence on the direction of the flow relative to the axes of the arrays, even though in the absence of fluid inertia the permeability is isotropic. Visualizations of the flows are used to help interpret the numerical results. For random arrays, the transition to unsteady flow and the effect of moderate Reynolds numbers on hydrodynamic dispersion are discussed.

Hydrodynamic transport coefficients of random dispersions of hard spheres

Accurate values for the hydrodynamic transport properties of random dispersions of hard spheres have been determined by numerical simulation. The many‐body hydrodynamic interactions are calculated from a multipole‐moment expansion of the force density on the surface of the solid particles; the singular lubrication forces are included exactly for pairs of particles near contact. It has been possible to calculate the transport properties of small periodic systems, at all packing fractions, with uncertainties of less than 1%; but for larger systems we are limited computationally to lower order, and therefore less accurate, moment approximations to the induced force density. Nevertheless, since the higher‐order moment contributions are short range they are essentially independent of system size and we can use small system data to correct our results for larger systems. Numerical calculations show that this is a reliable and accurate procedure. The ensemble‐averaged mobility tensors are strongly dependent on s...

The first effects of fluid inertia on flows in ordered and random arrays of spheres

Theory and lattice-Boltzmann simulations are used to examine the effects of fluid inertia, at small Reynolds numbers, on flows in simple cubic, face-centred cubic and random arrays of spheres. The drag force on the spheres, and hence the permeability of the arrays, is determined at small but finite Reynolds numbers, at solid volume fractions up to the close-packed limits of the arrays. For small solid volume fraction, the simulations are compared to theory, showing that the first inertial contribution to the drag force, when scaled with the Stokes drag force on a single sphere in an unbounded fluid, is proportional to the square of the Reynolds number. The simulations show that this scaling persists at solid volume fractions up to the close-packed limits of the arrays, and that the first inertial contribution to the drag force relative to the Stokes-flow drag force decreases with increasing solid volume fraction. The temporal evolution of the spatially averaged velocity and the drag force is examined when the fluid is accelerated from rest by a constant average pressure gradient toward a steady Stokes flow. Theory for the short- and long-time behaviour is in good agreement with simulations, showing that the unsteady force is dominated by quasi-steady drag and added-mass forces. The short- and long-time added-mass coefficients are obtained from potential-flow and quasi-steady viscous-flow approximations, respectively.

Moderate Reynolds number flows through periodic and random arrays of aligned cylinders

The effects of fluid inertia on the pressure drop required to drive fluid flow through periodic and random arrays of aligned cylinders is investigated. Numerical simulations using a lattice-Boltzmann formulation are performed for Reynolds numbers up to about 180.The magnitude of the drag per unit length on cylinders in a square array at moderate Reynolds number is strongly dependent on the orientation of the drag (or pressure gradient) with respect to the axes of the array; this contrasts with Stokes flow through a square array, which is characterized by an isotropic permeability. Transitions to time-oscillatory and chaotically varying flows are observed at critical Reynolds numbers that depend on the orientation of the pressure gradient and the volume fraction.In the limit Re[Lt ]1, the mean drag per unit length, F, in both periodic and random arrays, is given by F/(μU) =k1+k2Re2, where μ is the fluid viscosity, U is the mean velocity in the bed, and k1 and k2 are functions of the solid volume fraction ϕ. Theoretical analyses based on point-particle and lubrication approximations are used to determine these coefficients in the limits of small and large concentration, respectively.In random arrays, the drag makes a transition from a quadratic to a linear Re-dependence at Reynolds numbers of between 2 and 5. Thus, the empirical Ergun formula, F/(μU) =c1+c2Re, is applicable for Re>5. We determine the constants c1 and c2 over a wide range of ϕ. The relative importance of inertia becomes smaller as the volume fraction approaches close packing, because the largest contribution to the dissipation in this limit comes from the viscous lubrication flow in the small gaps between the cylinders.

Lattice Boltzmann Simulations of Soft Matter Systems

This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief explanation of the concept of hydrodynamic interactions, we give a general overview of the various simulation methods that have been developed to cope with the resulting computational problems. We then focus on the approach we have devel- oped, which couples a system of particles to a lattice-Boltzmann model representing the solvent degrees of freedom. The standard D3Q19 lattice-Boltzmann model is de- rived and explained in depth, followed by a detailed discussion of complementary methods for the coupling of solvent and solute. Colloidal dispersions are best de- scribed in terms of extended particles with appropriate boundary conditions at the surfaces, while particles with internal degrees of freedom are easier to simulate as an arrangement of mass points with frictional coupling to the solvent. In both cases, particular care has been taken to simulate thermal fluctuations in a consistent way. The usefulness of this methodology is illustrated by studies from our own research, where the dynamics of colloidal and polymeric systems has been investigated in both equilibrium and nonequilibrium situations.

Inertial migration of neutrally buoyant particles in a square duct: An investigation of multiple equilibrium positions

Inertial migration of neutrally buoyant particles in a square duct has been investigated by numerical simulation in the range of Reynolds numbers from 100 to 1000. Particles migrate to one of a small number of equilibrium positions in the cross-sectional plane, located near a corner or at the center of an edge. In dilute suspensions, trains of particles are formed along the axis of the flow, near the planar equilibrium positions of single particles. At high Reynolds numbers (Re⩾750), we observe particles in an inner region near the center of the duct. We present numerical evidence that closely spaced pairs of particles can migrate to the center at high Reynolds number.

Sedimentation of homogeneous suspensions of non-Brownian spheres

Dynamical simulations of bulk sedimentation have been carried out, using up to 32 000 solid particles. There is no evidence that the long-range hydrodynamic interactions are screened by changes in the pair correlation function at large distances. Instead the velocity fluctuations and diffusion coefficients diverge linearly with the width of the container, consistent with the random long-range microstructures observed in the simulations. Our data suggest that other mechanisms must be uncovered to account for experimental observations.