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The Discrete Element Method is widely employed for simulating granular flows, but conventional integration techniques may produce unphysical results for simulations with static friction when particle size ratios exceed $R \approx 3$. These inaccuracies arise because some variables in the velocity-Verlet algorithm are calculated at the half-timestep, while others are computed at the full timestep. To correct this, we develop an improved velocity-Verlet integration algorithm to ensure physically accurate outcomes up to the largest size ratios examined ($R=100$). The implementation of this improved integration method within the LAMMPS framework is detailed, and its effectiveness is validated through a simple three-particle test case and a more general example of granular flow in mixtures with large size-ratios, for which we provide general guidelines for selecting simulation parameters and accurately modeling inelasticity in large particle size-ratio simulations.

Predicting particle segregation has remained challenging due to the lack of a general model for the segregation velocity that is applicable across a range of granular flow geometries. Here, a segregation velocity model for dense granular flows is developed by exploiting momentum balance and recent advances in particle-scale modelling of the segregation driving and drag forces over a wide range of particle concentrations, size and density ratios, and flow conditions. This model is shown to correctly predict particle segregation velocity in a diverse set of idealized and natural granular flow geometries simulated using the discrete element method. When incorporated in the well-established advection-diffusion-segregation formulation, the model has the potential to accurately capture segregation phenomena in many relevant industrial application and geophysical settings.

Lift and drag forces on moving intruders in granular materials are of fundamental interest. While the drag force on an intruder in granular flow has been studied, the few studies characterizing the lift force explore a relatively limited range of parameters. Here we use discrete element method (DEM) simulations to measure the lift force, $F_\mathrm{L}$, on a spherical intruder in a uniformly sheared bed of smaller spheres for a range of intruder slip velocities, $u_\mathrm{s}$, relative to the unperturbed flow. In what at first appears as a puzzling result, $F_\mathrm{L}$ in granular shear flow acts in the opposite direction to the Saffman lift force on a sphere in a sheared fluid at low $u_\mathrm{s}$, reaches a maximum value, and then decreases, eventually reversing direction and becoming comparable to $F_\mathrm{L}$ for a fluid. This non-monotonic response holds over a range of flow conditions, and the $F_\mathrm{L}$ versus $u_\mathrm{s}$ data can be collapsed by scaling both quantities using the particle sizes, shear rate, and overburden pressure. Analogous fluid simulations demonstrate that the flow field around the intruder particle is similar in the granular and fluid cases. However, the shear stress acting on the intruder in a granular shear flow is much less than that in a fluid shear flow. This difference, combined with a void region behind the intruder in granular flow, which alters the pressure and shear stress on the trailing side of the intruder, significantly changes the lift-force inducing stresses acting on the intruder between the granular and fluid cases., Comment: 27 pages, 17 figures

Static granular packings play a central role in numerous industrial applications and natural settings. In these situations, fluid or fine particle flow through a bed of static particles is heavily influenced by the narrowest passage connecting the pores of the packing, commonly referred to as pore throats or constrictions. Existing studies predominantly assume monodisperse rigid particles, but this is an oversimplification of the problem. In this work, we illustrate the connection between pore throat size, polydispersity, and particle deformation. Simple analytical expressions are provided to link these properties of the packing, followed by examples from Discrete Element Method (DEM) simulations of fine particle percolation demonstrating the impact of polydispersity and particle deformation. Our intent is to emphasize the substantial impact of polydispersity and particle deformation on constriction size, underscoring the importance of accounting for these effects in particle transport in granular packings.

We study the percolation velocity, $v_p,$ of a fine spherical particle in a sheared large-particle bed under gravity using discrete element method simulations for large-to-fine particle diameter ratios, $R=d/d_f,$ below and above the free-sifting threshold, $R_t\approx6.5.$ For $RR_t$, $v_p$ is constant at low $\dot\gamma$ but decreases toward zero at higher shear rates due to fine-particle excitation.

Particle segregation in dense flowing size-disperse granular mixtures is driven by gravity and shear, but predicting the associated segregation force due to both effects has remained an unresolved challenge. Here, a model of the combined gravity- and kinematics-induced segregation force on a single intruder particle is integrated with a model of the concentration dependence of the gravity-induced segregation force. The result is a general model of the net particle segregation force in flowing size-bidisperse granular mixtures. Using discrete element method simulations for comparison, the model correctly predicts the segregation force for a variety of mixture concentrations and flow conditions in both idealized and natural shear flows.

In dense flowing bidisperse particle mixtures varying in size or density alone, smaller particles sink (driven by percolation) and lighter particles rise (driven by buoyancy). But when the particle species differ from each other in both size and density, percolation and buoyancy can either enhance (large/light and small/heavy) or oppose (large/heavy and small/light) each other. In the latter case, a local equilibrium condition can exist in which the two segregation mechanisms balance and particles remain mixed: this allows the design of minimally-segregating mixtures by specifying particle size ratio, density ratio, and mixture concentration. Using experimentally validated DEM simulations, we show that mixtures specified by the methodology remain relatively well-mixed in the thin rapid surface flows characteristic of heaps and tumblers commonly used in industry. Furthermore, minimally-segregating particle mixtures prepared in a fully segregated state in a tumbler mix over time and eventually reach a state of nearly uniform species concentration., Comment: 19 pages, 17 figures, submitted to AIChE Journal

We present a continuum approach to model segregation of size-bidisperse granular materials in unsteady bounded heap flow as a prototype for modeling segregation in other time varying flows. In experiments, a periodically modulated feed rate produces stratified segregation like that which occurs due to intermittent avalanching, except with greater layer-uniformity and higher average feed rates. Using an advection-diffusion-segregation equation and characterizing transient changes in deposition and erosion after a feed rate change, we model stratification for varying feed rates and periods. Feed rate modulation in heap flows can create well-segregated layers, which effectively mix the deposited material normal to the free surface at lengths greater than the combined layer-thickness. This mitigates the strong streamwise segregation that would otherwise occur at larger particle-size ratios and equivalent steady feed rates and can significantly reduce concentration variation during hopper discharge. Coupling segregation, deposition and erosion is challenging but has many potential applications.

Using simulations and a virtual-spring-based approach, we measure the segregation force, Fseg, over a range of size-bidisperse mixture concentrations, particle size ratios, and shear rates to develop a model for Fseg that extends its applicability from the well-studied non-interacting intruders regime to finite-concentration mixtures where cooperative phenomena occur. The model predicts the concentration below which the single intruder assumption applies and provides an accurate description of the pressure partitioning between species.

Particle segregation is common in natural and industrial processes involving flowing granular materials. Complex, and seemingly contradictory, segregation phenomena have been observed for different boundary conditions and forcing. Using discrete element method simulations, we show that segregation of a single particle intruder can be described in a unified manner across different flow configurations. A scaling relation for the net segregation force is obtained by measuring forces on an intruder particle in controlled-velocity flows where gravity and flow kinematics are varied independently. The scaling law consists of two additive terms: a buoyancy-like gravity-induced pressure gradient term and a shear rate gradient term, both of which depend on the particle size ratio. The shear rate gradient term reflects a kinematics-driven mechanism whereby larger (smaller) intruders are pushed toward higher (lower) shear rate regions. The scaling is validated, without refitting, in wall-driven flows, inclined wall-driven flows, vertical silo flows, and free surface flows down inclines. Comparing the segregation force to the intruder weight results in predictions of the segregation direction that match experimental and computational results for various flow configurations.

In bidisperse particle mixtures varying in size or density alone, large particles rise (driven by percolation) and heavy particles sink (driven by buoyancy). When the two particle species differ from each other in both size and density, the two segregation mechanisms either enhance (large/light and small/heavy) or oppose (large/heavy and small/light) each other. In the latter case, an equilibrium condition exists in which the two segregation mechanisms balance and the particles no longer segregate. This leads to a methodology to design non-segregating particle mixtures by specifying particle size ratio, density ratio, and mixture concentration to achieve the equilibrium condition. Using DEM simulations of quasi-2D bounded heap flow, we show that segregation is significantly reduced for particle mixtures near the equilibrium condition. In addition, the rise-sink transition for a range of particle size and density ratios matches the combined size and density segregation model predictions.

Flowing granular materials segregate due to differences in particle size (driven by percolation) and density (driven by buoyancy). Modelling the segregation of mixtures of large/heavy particles and small/light particles is challenging due to the opposing effects of the two segregation mechanisms. Using discrete element method (DEM) simulations of combined size and density segregation we show that the segregation velocity is well described by a model that depends linearly on the local shear rate and quadratically on the species concentration. Concentration profiles predicted by incorporating this segregation velocity model into a continuum advection-diffusion-segregation transport model match DEM simulation results well for a wide range of particle size and density ratios. Most surprisingly, the DEM simulations and the segregation velocity model both show that the segregation direction for a range of size and density ratios depends on the local species concentration. This leads to a methodology to determine the combination of particle size ratio, density ratio, and particle concentration for which a bidisperse mixture will not segregate.

We present a method to estimate the segregation parameter, $S,$ a key input in a continuum transport model of particulate flows. $S$ is determined by minimizing the difference between measured and model-predicted concentration profiles. To validate the approach, we conduct discrete element method simulations of size-bidisperse mixtures in quasi-2D bounded heap flow; the resulting data show that $S$ calculated from concentration profiles is consistent with the directly measured value. The method's accuracy depends critically on the velocity profile during filling, but only weakly on the diffusion coefficient. When the velocity profile is nominally spanwise invariant, the error between estimated and measured $S$ is $10\%$. This method is intended for practical application (described in Part II), so we restrict characterization of the velocity profile to that which can be readily determined experimentally, and explore the sensitivity of concentration profiles to variation of the gap between the sidewalls of the heap., Comment: 13 pages, 11 figures. Correctly formatted version of article published in Powder Technology

We computationally determine the force on single spherical intruder particles in sheared granular flows as a function of particle size, particle density, shear rate, overburden pressure, and gravitational acceleration. The force scales similarly to, but deviates from, the buoyancy force predicted by Archimedes' principle. The deviation depends only on the intruder to bed particle size ratio, but not the density ratio or flow conditions. We propose a simple force model that successfully predicts whether intruders rise or sink, knowing only the size and density ratios, for a variety of flow configurations in physical experiments.

Individual constituent balance equations are often used to derive expressions for species-specific segregation velocities in flows of dense granular mixtures. We propose a semiempirical expression for the interspecies momentum exchange in density-bidisperse granular flows as an extension of ideas from kinetic theory and compare it to a previous viscous drag approach that is analogous to particles settling in a fluid. The proposed model expands the range of the granular kinetic theory from short-duration binary collisions to the multiple enduring contacts characteristic of dense shear flows and incorporates the effects of particle friction, concentration ratio, and local flow conditions. The segregation velocities derived from the momentum balance equation using both interspecies drag models match the downward and upward segregation velocities of heavy and light particles obtained from DEM simulations through the flowing layer depth for different density ratios and constituent concentrations in confined shear flows. Predictions of the kinetic theory inspired approach are additionally compared to results from free surface heap flow simulations, and, again, a close match is observed.

Mixing by cutting-and-shuffling can be mathematically described by the dynamics of piecewise isometries (PWIs), higher dimensional analogs of one-dimensional interval exchange transformations. In a two-dimensional domain under a PWI, the exceptional set, $\bar{E}$, which is created by the accumulation of cutting lines (the union of all iterates of cutting lines and all points that pass arbitrarily close to a cutting line), defines where mixing is possible but not guaranteed. There is structure within $\bar{E}$ that directly influences the mixing potential of the PWI. Here we provide new computational and analytical formalisms for examining this structure by way of measuring the density and connectivity of $\varepsilon$-fattened cutting lines that form an approximation of $\bar{E}$. For the example of a PWI on a hemispherical shell studied here, this approach reveals the subtle mixing behaviors and barriers to mixing formed by invariant ergodic subsets (confined orbits) within the fractal structure of the exceptional set. Some PWIs on the shell have provably non-ergodic exceptional sets, which prevent mixing, while others have potentially ergodic exceptional sets where mixing is possible since ergodic exceptional sets have uniform cutting line density. For these latter exceptional sets, we show the connectivity of orbits in the PWI map through direct examination of orbit position and shape and through a two-dimensional return plot to explain the necessity of orbit connectivity for mixing., Comment: 22 pages, 12 figures

Segregation patterns of size-bidisperse particle mixtures in a fully-three-dimensional flow produced by alternately rotating a spherical tumbler about two perpendicular axes are studied over a range of particle sizes and volume ratios using both experiments and a continuum model. Pattern formation results from the interaction of size segregation with chaotic regions and non-mixing islands of the flow. Specifically, large particles in the flowing surface layer are preferentially deposited in non-mixing islands despite the effects of collisional diffusion and chaotic transport. The protocol-dependent structure of the unstable manifolds of the flow surrounding the non-mixing islands provides further insight into why certain segregation patterns are more robust than others.

We examine the dynamics of cutting-and-shuffling a hemispherical shell driven by alternate rotation about two horizontal axes using the framework of piecewise isometry (PWI) theory. Previous restrictions on how the domain is cut-and-shuffled are relaxed to allow for non-orthogonal rotation axes, adding a new degree of freedom to the PWI. A new computational method for efficiently executing the cutting-and-shuffling using parallel processing allows for extensive parameter sweeps and investigations of mixing protocols that produce a low degree of mixing. Non-orthogonal rotation axes break some of the symmetries that produce poor mixing with orthogonal axes and increase the overall degree of mixing on average. Arnold tongues arising from rational ratios of rotation angles and their intersections, as in the orthogonal axes case, are responsible for many protocols with low degrees of mixing in the non-orthogonal-axes parameter space. Arnold tongue intersections along a fundamental symmetry plane of the system reveal a new and unexpected class of protocols whose dynamics are periodic, with exceptional sets forming polygonal tilings of the hemispherical shell., Comment: 22 pages, 15 figures; added additional inscribed solid that was missed

Discrete element method simulations of confined bidisperse granular shear flows elucidate the balance between diffusion and segregation that can lead to either mixed or segregated states, depending on confining pressure. Results indicate that the collisional diffusion is essentially independent of overburden pressure. Because the rate of segregation diminishes with overburden pressure, the tendency for particles to segregate weakens relative to the re-mixing of particles due to collisional diffusion as the overburden pressure increases. Using a continuum approach that includes a pressure dependent segregation velocity and a pressure independent diffusion coefficient, the interplay between diffusion and segregation is accurately predicted for both size and density bidisperse mixtures over a wide range of flow conditions when compared to simulation results. Additional simulations with initially segregated conditions demonstrate that applying a high enough overburden pressure can suppress segregation to the point that collisional diffusion mixes the segregated particles., Comment: 17 pages double spaced, 6 figures, 1 table

We characterize the local concentration dependence of segregation velocity and segregation flux in both size and density bidisperse gravity-driven free-surface granular flows as a function of the particle size ratio and density ratio, respectively, using discrete element method (DEM) simulations. For a range of particle size ratios and inlet volume flow rates in size-bidisperse flows, the maximum segregation flux occurs at a small particle concentration less than 0.5, which decreases with increasing particle size ratio. The segregation flux increases up to a size ratio of 2.4 but plateaus from there to a size ratio of 3. In density bidisperse flows, the segregation flux is greatest at a heavy particle concentration less than 0.5 which decreases with increasing particle density ratio. The segregation flux increases with increasing density ratio for the extent of density ratios studied, up to 10. We further demonstrate that the simulation results for size driven segregation are in accord with the predictions of the kinetic sieving segregation model of Savage and Lun.

We experimentally study the transition from steady flow to unsteady flow in a quasi-2D granular heap when small amounts of water are added to monodisperse glass spheres. Particles flow uniformly down both sides of the heap for low water content, but unsteady flow occurs as the water content increases. The unsteady flow mode consists of a non-depositing downslope avalanche and an upslope propagating granular jump. The transition from steady to unsteady flow occurs when the slope exceeds a critical angle as a result of water-induced cohesion. Under unsteady flow conditions, the deposited heap consists of loosely packed and densely packed layers, the formation of which is closely related to the unsteady flow dynamics., Comment: 10 pages, 8 figures

Mixing by cutting-and-shuffling can be understood and predicted using dynamical systems based tools and techniques. In existing studies, mixing is generated by maps that repeat the same cut-and-shuffle process at every iteration, in a "fixed" manner. However, mixing can be greatly improved by varying the cut-and-shuffle parameters at each step, using a "variable" approach. To demonstrate this approach, we show how to optimize mixing by cutting-and-shuffling on the one-dimensional line interval, known as an interval exchange transformation (IET). Mixing can be significantly improved by optimizing variable protocols, especially for initial conditions more complex than just a simple two-color line interval. While we show that optimal variable IETs can be found analytically for arbitrary numbers of iterations, for more complex cutting-and-shuffling systems, computationally expensive numerical optimization methods would be required. Furthermore, the number of control parameters grows linearly with the number of iterations in variable systems. Therefore, optimizing over large numbers of iterations is generally computationally prohibitive. We demonstrate an ad hoc approach to cutting-and-shuffling that is computationally inexpensive and guarantees the mixing metric is within a constant factor of the optimum. This ad hoc approach yields significantly better mixing than fixed IETs which are known to produce weak-mixing, because cut pieces never reconnect. The heuristic principles of this method can be applied to more general cutting-and-shuffling systems.

While structures and bifurcations controlling tracer particle transport and mixing have been studied extensively for systems with only stretching-and-folding, and to a lesser extent for systems with only cutting-and-shuffling, few studies have considered systems with a combination of both. We demonstrate two bifurcations for non-mixing islands associated with elliptic periodic points that only occur in systems with combined cutting-and-shuffling and stretching-and-folding, using as an example a map approximating biaxial rotation of a less-than-half-full spherical granular tumbler. First, we characterize a bifurcation of elliptic island containment, from containment by manifolds associated with hyperbolic periodic points to containment by cutting line tangency. As a result, the maximum size of the non-mixing region occurs when the island is at the bifurcation point. We also demonstrate a bifurcation where periodic points are annihilated by the cutting-and-shuffling action. Chains of elliptic and hyperbolic periodic points that arise when invariant tori surrounding an elliptic point break up [according to Kolmogorov-Arnold-Moser (KAM) theory] can annihilate when they meet a cutting line. Consequently, the Poincar\'{e} index (a topological invariant of smooth systems) is not preserved.

We study the transition between steady flows of non-cohesive granular materials in quasi-2D bounded heaps by suddenly changing the feed rate. In both experiments and simulations, the primary feature of the transition is a wedge of flowing particles that propagates downstream over the rising free surface with a wedge front velocity inversely proportional to the square root of time. An additional longer duration transient process continues after the wedge front reaches the downstream wall. The entire transition is well modeled as a moving boundary problem with a diffusion-like equation derived from local mass balance and a local relation between the flux and the surface slope., Comment: 5 pages, 3 figures

Remarkably persistent mixing and non-mixing regions (islands) are observed to coexist in a three-dimensional dynamical system where randomness is expected. The track of an x-ray opaque particle in a spherical shell half-filled with dry non-cohesive particles and periodically rotated about two axes reveals interspersed structures that are spatially complex and vary non-trivially with the rotation angles. The geometric skeleton of the structures forms from the subtle interplay between fluid-like mixing by stretching-and-folding, and solids mixing by cutting-and-shuffling, which is described by the mathematics of piecewise isometries. In the physical system, larger islands predicted by the cutting-and-shuffling model alone can persist despite the presence of stretching-and-folding flows and particle-collision-driven diffusion, while predicted smaller islands are not observed. By uncovering the synergy of simultaneous fluid and solid mixing, we point the way to a more fundamental understanding of advection driven mixing in materials with both solid and flowing regions.

Despite the success of reverse osmosis (RO) for water purification, the molecular-level physico-chemical processes of contaminant rejection are not well understood. Here we carry out NEMD simulations on a model polyamide RO membrane to understand the mechanisms of transport and rejection of both ionic and neutral contaminants in water. We observe that the rejection changes non-monotonously with ion sizes. In particular, the rejection of urea, 2.4 A radius, is higher than ethanol, 2.6 A radius, and the rejections for organic solutes, 2.2-2.8 A radius, are lower than Na+, 1.4 A radius, or Cl-, 2.3 A radius. We show that this can be explained in terms of the solute accessible intermolecular volume in the membrane and the solute-water pair interaction energy. If the smallest open spaces in the membrane's molecular structure are all larger than the hydrated solute, then the solute-water pair interaction energy does not matter. However, when the open spaces in the polymeric structure are such that solutes have to shed at least one water molecule to pass through a portion of the membrane molecular structure, the pair interaction energy governs solute rejection. The high pair interaction energy for water molecules in the solvation shell for ions makes the water molecules difficult to shed, thus enhancing the rejection of ions. On the other hand, the organic solute-water interaction energies are governed by the water molecules that are hydrogen bonded to the solute. Urea molecules have more hydrogen-bonding sites than alcohol molecules, leading to a higher rejection of urea than occurs for ethanol, a molecule of similar size but with fewer hydrogen bonding sites. These findings underline the importance of the solute's solvation shell and solute-water-membrane chemistry in the context of reverse osmosis, thus providing new insights into solute transport and rejection in RO membranes.

The Angstrom-scale transport characteristics of water and six different solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO) membrane, FT-30, using non-equilibrium molecular dynamics (NEMD) simulations. Results indicate that water transport increases with an increasing fraction of connected percolated free volume, or water-accessible open space, in the membrane polymer structure. This free volume is enhanced by the dynamic structure of the membrane at the molecular level as it swells when hydrated and vibrates due to molecular collisions allowing a continuous path connecting the opposite membrane surfaces. The tortuous paths available for transport of solutes result in Brownian motion of solute molecules and hopping from pore to pore as they pass through the polymer network structure of the membrane. The transport of alcohol solutes decreases for solutes with larger Van der Waals volume, which corresponds to less available percolated free volume, or solute-accessible space, within the membrane polymer structure. However, the Van der Waals size of the dehydrated solutes is generally not a good measure to predict solute transport or rejection. Urea has reduced transport compared to ethanol, most likely due to more complex chemistry, even though urea has a smaller Van der Waals volume than ethanol. Na+ and Cl- experience the lowest transport, likely due to strong ion-water and ion-ion electrostatic interactions.

Size bidisperse granular materials in a spherical tumbler segregate into two different patterns of three bands with either small particles at the equator and large particles at the poles or vice versa, depending upon the fill level in the tumbler. Here we use discrete element method (DEM) simulations with supporting qualitative experiments to explore the effect of the tumbler wall roughness on the segregation pattern, modeling the tumbler walls as either a closely packed monolayer of fixed particles resulting in a rough wall, or as a geometrically smooth wall. Even though the tumbler wall is in contact with the flowing layer only at its periphery, the impact of wall roughness is profound. Smooth walls tend toward a small-large-small (SLS) band pattern at the pole-equator-pole at all but the highest fill fractions; rough walls tend toward a large-small-large (LSL) band pattern at all but the lowest fill fractions. This comes about because smooth walls induce poleward axial drift of small particles and an equator-directed drift for large particles, resulting in an SLS band pattern. On the other hand, rough walls result in both sizes of particles moving poleward at the surface of the flow, but due to radial segregation, small particles percolate lower in the flowing layer where there is a return drift toward the equator while large particles remain at the surface near the pole, resulting in an LSL band pattern. The tendency toward either of the two band patterns depends on the fill level in the tumbler and the roughness of the tumbler's bounding wall., Comment: submitted to Phys. Rev. E

We report on a computational parameter space study of mixing protocols for a half-full bi-axial spherical granular tumbler. The quality of mixing is quantified via the intensity of segregation (concentration variance) and computed as a function of three system parameters: angles of rotation about each tumbler axis and the flowing layer depth. Only the symmetric case is considered in which the flowing layer depth is the same for each rotation. We also consider the dependence on $\bar{R}$, which parametrizes the concentric spheroids ("shells") that comprise the volume of the tumbler. The intensity of segregation is computed over 100 periods of the mixing protocol for each choice of parameters. Each curve is classified via a time constant, $\tau$, and an asymptotic mixing value, $bias$. We find that most choices of angles and most shells throughout the tumbler volume mix well, with mixing near the center of the tumbler being consistently faster (small $\tau$) and more complete (small $bias$). We conclude with examples and discussion of the pathological mixing behaviors of the outliers in the so-called $\tau$-$bias$ scatterplots., Comment: 12 pages, 7 figures, Springer contributed+books macros used; submitted to an edited Springer volume "Dynamical Systems - Modelling" of selected papers from DSTA'2015

Walls in discrete element method simulations of granular flows are sometimes modeled as a closely packed monolayer of fixed particles, resulting in a rough wall rather than a geometrically smooth wall. An implicit assumption is that the resulting rough wall differs from a smooth wall only locally at the particle scale. Here we test this assumption by considering the impact of the wall roughness at the periphery of the flowing layer on the flow of monodisperse particles in a rotating spherical tumbler. We find that varying the wall roughness significantly alters average particle trajectories even far from the wall. Rough walls induce greater poleward axial drift of particles near the flowing layer surface, but decrease the curvature of the trajectories. Increasing the volume fill level in the tumbler has little effect on the axial drift for rough walls, but increases the drift while reducing curvature of the particle trajectories for smooth walls. The mechanism for these effects is related to the degree of local slip at the bounding wall, which alters the flowing layer thickness near the walls, affecting the particle trajectories even far from the walls near the equator of the tumbler. Thus, the proper choice of wall conditions is important in the accurate simulation of granular flows, even far from the bounding wall., Comment: 32 pages, 19 figures, regular article, accepted for publication in Physical Review E 2006

We study 3D chaotic dynamics through an analysis of transport in a granular flow in a half-full spherical tumbler rotated sequentially about two orthogonal axes (a bi-axial "blinking" tumbler). The flow is essentially quasi-2D in any vertical slice of the sphere during rotation about a single axis, and we provide an explicit exact solution to the model in this case. Hence, the cross-sectional flow can be represented by a twist map, allowing us to express the 3D flow as a linked twist map (LTM). We prove that if the rates of rotation about each axis are equal, then (in the absence of stochasticity) particle trajectories are restricted to 2D surfaces consisting of a portion of a hemispherical shell closed by a "cap"; if the rotation rates are unequal, then particles can leave the surface they start on and traverse a volume of the tumbler. The period-one structures of the governing LTM are examined in detail: analytical expressions are provided for the location of period-one curves, their extent into the bulk of the granular material, and their dependence on the protocol parameters (rates and durations of rotations). Exploiting the restriction of trajectories to 2D surfaces in the case of equal rotation rates about the axes, a method is proposed for identifying and constructing 3D Kolmogorov-Arnold-Moser (KAM) tubes around the normally elliptic period-one curves. The invariant manifold structure arising from the normally hyperbolic period-one curves is also examined. When the motion is restricted to 2D surfaces, the structure of manifolds of the hyperbolic points in the bulk differs from that corresponding to hyperbolic points in the flowing layer. Each is reminiscent of a template provided by a non-integrable perturbation to a Hamiltonian system, though the governing LTM is not. This highlights the novel 3D chaotic behaviors observed in this model dynamical system., Comment: 44 pages, 15 figures, SIAM multimedia macros used; to appear in SIAM Journal on Applied Dynamical Systems

Predicting segregation of granular materials composed of different-sized particles is a challenging problem. In this paper, we develop and implement a theoretical model that captures the interplay between advection, segregation, and diffusion in size bidisperse granular materials. The fluxes associated with these three driving factors depend on the underlying kinematics, whose characteristics play key roles in determining particle segregation configurations. Unlike previous models for segregation, our model uses parameters based on kinematic measures from discrete element method simulations instead of arbitrarily adjustable fitting parameters, and it achieves excellent quantitative agreement with both experimental and simulation results when applied to quasi-two-dimensional bounded heaps. The model yields two dimensionless control parameters, both of which are only functions of physically control parameters (feed rate, particle sizes, and system size) and kinematic parameters (diffusion coefficient, flowing layer depth, and percolation velocity). The P\'eclet number, $Pe$, captures the interplay of advection and diffusion, and the second dimensionless parameter, $\Lambda$, describes the interplay between segregation and advection. A parametric study of $\Lambda$ and $Pe$ demonstrates how the particle segregation configuration depends on the interplay of advection, segregation, and diffusion. The model can be readily adapted to other flow geometries., Comment: Accepted for publication in the Journal of Fluid Mechanics

Models of monodisperse particle flow in partially filled three-dimensional tumblers often assume that flow along the axis of rotation is negligible. We test this assumption, for spherical and double cone tumblers, using experiments and discrete element method simulations. Cross sections through the particle bed of a spherical tumbler show that, after a few rotations, a colored band of particles initially perpendicular to the axis of rotation deforms: particles near the surface drift toward the pole, while particles deeper in the flowing layer drift toward the equator. Tracking of mm-sized surface particles in tumblers with diameters of 8-14 cm shows particle axial displacements of one to two particle diameters, corresponding to axial drift that is 1-3% of the tumbler diameter, per pass through the flowing layer. The surface axial drift in both double cone and spherical tumblers is zero at the equator, increases moving away from the equator, and then decreases near the poles. Comparing results for the two tumbler geometries shows that wall slope causes axial drift, while drift speed increases with equatorial diameter. The dependence of axial drift on axial position for each tumbler geometry is similar when both are normalized by their respective maximum values.

Segregation and mixing of granular mixtures during heap formation have important consequences in industry and agriculture. This research investigates three different final particle configurations of bi-disperse granular mixtures -- stratified, segregated and mixed -- during filling of quasi-two dimensional silos. We consider a larger number and relatively wider range of control parameters than previous studies, including particle size ratio, flow rate, system size and heap rise velocity. The boundary between stratified and unstratified states is primarily controlled by the two-dimensional flow rate, with the critical flow rate for the transition depending weakly on particle size ratio and flowing layer length. In contrast, the transition from segregated to mixed states is controlled by the rise velocity of the heap, a control parameter not previously considered. The critical rise velocity for the transition depends strongly on the particle size ratio., Comment: 13 pages, 14 figures. Submitted to Physical Review E

We present a computational study of finite-time mixing of a line segment by cutting and shuffling. A family of one-dimensional interval exchange transformations is constructed as a model system in which to study these types of mixing processes. Illustrative examples of the mixing behaviors, including pathological cases that violate the assumptions of the known governing theorems and lead to poor mixing, are shown. Since the mathematical theory applies as the number of iterations of the map goes to infinity, we introduce practical measures of mixing (the percent unmixed and the number of intermaterial interfaces) that can be computed over given (finite) numbers of iterations. We find that good mixing can be achieved after a finite number of iterations of a one-dimensional cutting and shuffling map, even though such a map cannot be considered chaotic in the usual sense and/or it may not fulfill the conditions of the ergodic theorems for interval exchange transformations. Specifically, good shuffling can occur with only six or seven intervals of roughly the same length, as long as the rearrangement order is an irreducible permutation. This study has implications for a number of mixing processes in which discontinuities arise either by construction or due to the underlying physics., Comment: 21 pages, 10 figures, ws-ijbc class; accepted for publication in International Journal of Bifurcation and Chaos