Large Size Disparity Research Articles

Toward Polydisperse Flows With mfix-exa

Abstract In the presence of large size disparities, single-grid neighbor search algorithms lead to inflated neighbor lists that significantly degrade the performance of Lagrangian particle solvers. If Eulerian–Lagrangian (EL) frameworks are to remain performant when simulating realistic systems, improved neighbor detection approaches must be adopted. To this end, we consider the application of a multigrid neighbor search (MGNS) algorithm in the mfix-exa software package, an exascale EL solver built upon the AMReX library. Details regarding the implementation and verification of MGNS are provided along with speedup curves for a bidisperse mixing layer. MGNS is shown to yield up to 15× speedup on CPU and 6× speedup on GPU for the problems considered here. The mfix-exa software is then validated for a variety of polydisperse flows. Finally, a brief discussion is given for how dynamic MGNS may be completed, with application to spatially varying particle size distributions.

Improving fatigue property of Zr–Ni–Al metallic glass by tailoring chemical composition with high structure stability

Improving the tolerance to fatigue damage for bulk metallic glass (BMG) is of vital importance for its industrial applications during long-term mechanical service. In this work, the composition dependence of structure stability against thermal and mechanical stimuli are studied with Zr–Ni–Al BMGs from the perspective of atomic topological packing and chemical affinity. Large atomic size disparity and strong interactions between component elements facilitate the stability of glass structure, which impart BMGs with relatively higher glass transition temperature and yield strength. Fatigue failure of BMG initiates from the accumulation of inelastic shear transformation events on the sample surface under cyclic loading. The fatigue endurance limit of Zr–Ni–Al BMG is effectively improved by tailoring the chemical composition with increased structure stability, which is characterized by high mismatch entropy and mixing enthalpy. Aluminum plays a role in enhancing the fatigue tolerance of Zr–Ni–Al BMGs, which presumably arises from the covalent-like bond character of aluminum that promotes the formation of rigid atomic packing motifs with great resistance to shear rearrangement, and consequently mitigates the fatigue crack initiation process.

Multiple glass transitions and higher-order replica symmetry breaking of binary mixtures.

We extend the replica liquid theory in order to describe the multiple glass transitions of binary mixtures with large size disparities, by taking into account the two-step replica symmetry breaking (2RSB). We determine the glass phase diagram of the mixture of large and small particles in the large-dimension limit where the mean-field theory becomes exact. When the size ratio of particles is beyond a critical value, the theory predicts three distinct glass phases; (i) the one-step replica symmetery breaking (1RSB) double glass where both components vitrify simultaneously, (ii) the 1RSB single glass where only large particles are frozen while small particles remain mobile, and (iii) a glass phase called the 2RSB double glass where both components vitrify simultaneously but with an energy landscape topography distinct from the 1RSB double glass.

Australia's prehistoric 'swamp king': revision of the Plio-Pleistocene crocodylian genus Pallimnarchus de Vis, 1886.

The crocodylian fossil record from the Cenozoic of Australasia is notable for its rich taxonomic diversity, and is primarily represented by members of the clade Mekosuchinae. Reports of crocodylian fossils from Australia date back to the late nineteenth century. In 1886, Charles Walter de Vis proposed the name Pallimnarchus pollens for crocodylian fossils from southeast Queensland—the first binomen given to an extinct crocodylian taxon from Australia. Pallimnarchus has come to be regarded as a large, broad-snouted crocodylian from Australia’s Plio-Pleistocene, and numerous specimens, few of which are sufficiently complete, have been assigned to it by several authors throughout the twentieth century. In the late 1990s, the genus was expanded to include a second species, Pallimnarchus gracilis. Unfortunately, the original syntype series described as Pallimnarchus pollens is very fragmentary and derives from more than one taxon, while a large part of the subsequently selected lectotype specimen is missing. Because descriptions and illustrations of the complete lectotype do not reveal any autapomorphic features, we propose that Pallimnarchus pollens should be regarded as a nomen dubium. Following this decision, the fossil material previously referred to Pallimnarchus is of uncertain taxonomic placement. A partial skull, formerly assigned to Pallimnarchus pollens and known as ‘Geoff Vincent’s specimen’, possesses many features of diagnostic value and is therefore used as basis to erect a new genus and species—Paludirex vincenti gen. et sp. nov. A comprehensive description is given for the osteology of ‘Geoff Vincent’s specimen’ as well as aspects of its palaeoneurology, the latter being a first for an extinct Australian crocodyliform. The newly named genus is characterized by a unique combination of premaxillary features such as a distinctive arching of the anterior alveolar processes of the premaxillae, a peculiar arrangement of the first two premaxillary alveoli and a large size disparity between the 3rd and 4th premaxillary alveoli. These features presently allow formal recognition of two species within the genus, Paludirex vincenti and Paludirex gracilis comb. nov., with the former having comparatively more robust rostral proportions than the latter. The Paludirex vincenti holotype comes from the Pliocene Chinchilla Sand of the Darling Downs, south-eastern Queensland, whereas the material assigned to Paludirex gracilis is from the Pleistocene of Terrace Site Local Fauna, Riversleigh, northwest Queensland. Phylogenetic analyses recover Paludirex vincenti as a mekosuchine, although further cladistic assessments are needed to better understand the relationships within the clade.

Influence of interparticle structuring on the surface energetics of a binary powder system.

The structuring of component particles in binary compositions affects the solid-solid interfacial properties. This work reports the effect of interparticle interactions in binary powder compositions of D-Mannitol and glass beads through the heterogeneity data obtained from Finite Dilution Inverse Gas Chromatography (FD-IGC). Three different scenarios viz. structured, random and segregated systems of the binary powder composition were considered for the analysis in the IGC column. Binary mixtures with large size disparity between the components produced structured mixtures exhibiting a guest-host type of interactions and energetic homogeneity irrespective of the energetics of the finer component. Random and segregated systems revealed a heterogeneous trend in the data indicating preferential probing of the active sites of the composition, particularly at the lower probe coverages. The results demonstrate that in the multicomponent binary systems the surface energetics is influenced by the solid-solid interfaces and structuring of the component particles within the mix i.e., the surface energy analysis could reveal a mixing behavior in powders. Furthermore, an adsorption energy distribution model based on Boltzmann statistics and simulation fitting approach was employed to deconvolute the distribution of the changing energy landscape of the binary mixtures.

Two-step yielding behavior of densely packed microgel mixtures with chemically dissimilar surfaces and largely different sizes.

Steady-state flow and elastic behavior is investigated for the moderately concentrated binary suspensions of soft microgels (pastes) with chemically dissimilar surfaces, and various degrees of size- and stiffness disparities. The pastes of poly(N-isopropyl acrylamide) (N) and poly(N-isopropyl methacrylamide) (NM) microgels with different values of yield strain γc (γNc > γNMc) are employed as the components. For the single microgel pastes (φ ≈ 1 where φ is apparent volume fraction), the values of γc are governed by the chemical species of constituent polymer in microgel surface whereas γc is insensitive to cross-link density and particle size. We demonstrate that the binary N/NM pastes with large size disparity (RN/NM = DN/DNM < 0.26 where D is the microgel diameter) at low φN (φN: weight fraction of small N microgels) exhibit the peculiarities in several rheological aspects, i.e., the two-step yielding in steady-state flow, and their values of γc and equilibrium shear modulus (G0) being equivalent to those of the single large NM microgel paste. These peculiarities are attributed to the characteristic packing resulting from large size disparity in which all or almost of the small N microgels tend to be accommodated in the gap between the large NM microgels even in moderately concentrated state. This characteristic packing substantially masks the contribution of the small N microgels at low φN, explaining the φN-independent G0 and γc as well as the first yielding governed solely by the large NM microgels. The second yielding results from the emerged contribution of the small N microgels expelled out from the gap by the positional rearrangements after the first yielding. The binary homo-N/N pastes with the similarly large size disparity at low φsmall also exhibit the φsmall-independent values of G0, but they show one-step yielding, indicating that the two-step yielding requires not only sufficiently large size disparity but also chemical dissimilarity (different values of γc) between the two components.

Simple Carinal Cartilage Suture for High-Caliber Mismatch in Right Upper Lobe Sleeve Lobectomy

We thoracic surgeons sometimes face a problem of high-caliber mismatch in sleeve lobectomy. The large size disparity between the proximal and distal stump requires not only an appropriate anastomotic technique but also an appropriate approach to the stumps. We report a case of a simple carinal cartilage suture helping correct high-caliber mismatch in right upper lobe sleeve lobectomy. Sutures on the anterior wall of the carinal cartilage effectively reduced the size disparity of the stumps. This approach could be a complementary option for high-caliber mismatch in right upper lobe sleeve lobectomy.

Elastic and Flow Properties of Densely Packed Binary Microgel Mixtures with Size and Stiffness Disparities

Densely packed soft microgels (pastes) behave as a yield-stress fluid. They act as soft elastic solids with finite equilibrium shear modulus (G0) below a critical stress (σc) whereas they flow like liquids above σc. The effects of size and stiffness heterogeneities in the constituent microgels on the rheological properties of the pastes are revealed using the binary microgel mixtures by an oscillatory rheometer and diffusive wave spectroscopy (DWS). The binary blends with various degrees of size and stiffness disparities are made by mixing the pastes with the same apparent particle-volume fraction (ϕeff) at various values of relative weight fraction of soft microgels (fsoft). The G0–fsoft relations for the soft/hard microgel mixtures are significantly influenced by size disparity: The relations for small size disparities well obey the logarithmic mixing rule, while those for large size disparities have a wide fsoft regime in which G0 are almost equal to those of the single small-microgel pastes (G0,small)...

Scalable Metropolis Monte Carlo for simulation of hard shapes

We design and implement a scalable hard particle Monte Carlo simulation toolkit (HPMC), and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs and many GPUs using domain decomposition. We employ BVH trees instead of cell lists on the CPU for fast performance, especially with large particle size disparity, and optimize inner loops with SIMD vector intrinsics on the CPU. Our GPU kernel proposes many trial moves in parallel on a checkerboard and uses a block-level queue to redistribute work among threads and avoid divergence. HPMC supports a wide variety of shape classes, including spheres/disks, unions of spheres, convex polygons, convex spheropolygons, concave polygons, ellipsoids/ellipses, convex polyhedra, convex spheropolyhedra, spheres cut by planes, and concave polyhedra. NVT and NPT ensembles can be run in 2D or 3D triclinic boxes. Additional integration schemes permit Frenkel–Ladd free energy computations and implicit depletant simulations. In a benchmark system of a fluid of 4096 pentagons, HPMC performs 10 million sweeps in 10 min on 96 CPU cores on XSEDE Comet. The same simulation would take 7.6 h in serial. HPMC also scales to large system sizes, and the same benchmark with 16.8 million particles runs in 1.4 h on 2048 GPUs on OLCF Titan.

Efficient neighbor list calculation for molecular simulation of colloidal systems using graphics processing units

We present an algorithm based on linear bounding volume hierarchies (LBVHs) for computing neighbor (Verlet) lists using graphics processing units (GPUs) for colloidal systems characterized by large size disparities. We compare this to a GPU implementation of the current state-of-the-art CPU algorithm based on stenciled cell lists. We report benchmarks for both neighbor list algorithms in a Lennard-Jones binary mixture with synthetic interaction range disparity and a realistic colloid solution. LBVHs outperformed the stenciled cell lists for systems with moderate or large size disparity and dilute or semidilute fractions of large particles, conditions typical of colloidal systems.

Near-field radiative transfer between two unequal sized spheres with large size disparities

Near-field radiative transfer between two unequal sized spheres with large size disparities

Relaxation dynamics in a binary hard-ellipse liquid.

Structural relaxation in binary hard spherical particles has been shown recently to exhibit a wealth of remarkable features when size disparity or mixture composition is varied. In this paper, we test whether or not similar dynamical phenomena occur in glassy systems composed of binary hard ellipses. We demonstrate via event-driven molecular dynamics simulation that a binary hard-ellipse mixture with an aspect ratio of two and moderate size disparity displays characteristic glassy dynamics upon increasing density in both the translational and the rotational degrees of freedom. The rotational glass transition density is found to be close to the translational one for the binary mixtures investigated. More importantly, we assess the influence of size disparity and mixture composition on the relaxation dynamics. We find that an increase of size disparity leads, both translationally and rotationally, to a speed up of the long-time dynamics in the supercooled regime so that both the translational and the rotational glass transition shift to higher densities. By increasing the number concentration of the small particles, the time evolution of both translational and rotational relaxation dynamics at high densities displays two qualitatively different scenarios, i.e., both the initial and the final part of the structural relaxation slow down for small size disparity, while the short-time dynamics still slows down but the final decay speeds up in the binary mixture with large size disparity. These findings are reminiscent of those observed in binary hard spherical particles. Therefore, our results suggest a universal mechanism for the influence of size disparity and mixture composition on the structural relaxation in both isotropic and anisotropic particle systems.

Packing properties of binary mixtures in disordered sphere systems

Mixtures of binary spheres are numerically simulated using a relaxation algorithm to investigate the effects of volume fraction and size ratio. A complete profile of the packing properties of binary spheres is given. The density curve with respect to the volume fraction has a triangular shape with a peak at 70% large spheres. The density of the mixture increases with the size ratio, but the growth becomes slow in the case of a large size disparity. The volume fraction and size ratio effects are reflected in the height and movement, respectively, of specific peaks in the radial distribution functions. The structure of the mixture is further analyzed in terms of contact types, and the mean coordination number is demonstrated to be primarily affected by “large–small” contacts. A novel method for estimating the average relative excluded volume for binary spheres by weighting the percentages of contact types is proposed and extended to polydisperse packings of certain size distributions. The method can be applied to explain the density trends of polydisperse mixtures in disordered sphere systems.

Near-field radiative transfer between two unequal sized spheres with large size disparities

We compute near-field radiative transfer between two spheres of unequal radii R1 and R2 such that R2 ≲ 40R1. For R2 = 40R1, the smallest gap to which we have been able to compute radiative transfer is d = 0.016R1. To accomplish these computations, we have had to modify existing methods for computing near-field radiative transfer between two spheres in the following ways: (1) exact calculations of coefficients of vector translation theorem are replaced by approximations valid for the limit d ≪ R1, and (2) recursion relations for a normalized form of translation coefficients are derived which enable us to replace computations of spherical Bessel and Hankel functions by computations of ratios of spherical Bessel or spherical Hankel functions. The results are then compared with the predictions of the modified proximity approximation.

Yielding of binary colloidal glasses

The rheological response, in particular the non-linear response, to oscillatory shear is experimentally investigated in colloidal glasses. The glasses are highly concentrated binary hard-sphere mixtures with relatively large size disparities. For a size ratio of 0.2, a strong reduction of the normalized elastic moduli, the yield strain and stress and, for some samples, even melting of the glass to a fluid is observed upon addition of the second species. This is attributed to the more efficient packing, as indicated by the shift of random close packing to larger total volume fractions. This leads to an increase in free volume which favours cage deformations and hence a loosening of the cage. Cage deformations are also favoured by the structural heterogeneity introduced by the second species. For a limited parameter range, we furthermore found indications of two-step yielding, as has been reported previously for attractive glasses. In samples containing spheres with more comparable sizes, namely a size ratio of 0.38, the cage seems less distorted and structural heterogeneities on larger length scales seem to become important. The limited structural changes are reflected in only a small reduction of the moduli, yield strain and stress.

Structure, compressibility factor, and dynamics of highly size-asymmetric binary hard-disk liquids

By using event-driven molecular dynamics simulation, we investigate effects of varying the area fraction of the smaller component on structure, compressibility factor, and dynamics of the highly size-asymmetric binary hard-disk liquids. We find that the static pair correlations of the large disks are only weakly perturbed by adding small disks. The higher-order static correlations of the large disks, by contrast, can be strongly affected. Accordingly, the static correlation length deduced from the bond-orientation correlation functions first decreases significantly and then tends to reach a plateau as the area fraction of the small disks increases. The compressibility factor of the system first decreases and then increases upon increasing the area fraction of the small disks and separating different contributions to it allows to rationalize this non-monotonic phenomenon. Furthermore, adding small disks can influence dynamics of the system in quantitative and qualitative ways. For the large disks, the structural relaxation time increases monotonically with increasing the area fraction of the small disks at low and moderate area fractions of the large disks. In particular, "reentrant" behavior appears at sufficiently high area fractions of the large disks, strongly resembling the reentrant glass transition in short-ranged attractive colloids and the inverted glass transition in binary hard spheres with large size disparity. By tuning the area fraction of the small disks, relaxation process for the small disks shows concave-to-convex crossover and logarithmic decay behavior, as found in other binary mixtures with large size disparity. Moreover, diffusion of both species is suppressed by adding small disks. Long-time diffusion for the small disks shows power-law-like behavior at sufficiently high area fractions of the small disks, which implies precursors of a glass transition for the large disks and a localization transition for the small disks. Therefore, our results demonstrate the generic dynamic features in highly size-asymmetric binary mixtures.

Effects of particle size disparity on the compaction behavior of binary mixtures of pharmaceutical powders

Abstract The compression behavior of binary mixtures with a large size disparity has been investigated using an instrumented tableting emulator. The stress–strain correlations obtained during the compaction of blends of microcrystalline cellulose and varying amounts of micronized active ingredient have been analyzed in order to identify the nature of the phenomena controlling the densification of the different ingredients throughout the tableting process. It has been discovered that, cocurrently to the elastic and plastic deformation of the excipient, the API particles can migrate into the intrinsic void spaces of the powder bed. This secondary rearrangement step occurs on a characteristic time scale and, therefore, exhibits a strong sensitivity to the speed of compaction. The implications of this phenomenon can be far reaching, with the most significant impact manifesting in the area of tablet weight control. Most currently-implemented tableting control schemes (usually found in development and research-scale devices) rely on empirical models correlating compaction force measured by the tablet press instrumentation to the composition/mass of powder in the die. Based on these correlations the die-fill settings can be adjusted to maintain tablet weight. Since the secondary rearrangement mechanism effectively shields the smaller particles from deformation, their mass cannot be detected by the strain gauges measuring compaction force, which renders the control scheme unreliable.

Effect of particle shape on the random packing density of amorphous solids

AbstractThe packing density of a particulate solid strongly depends on the shape of the particles that are jammed at random close packing (RCP). To investigate the effect of particle shape on the RCP density of an amorphous solid, we studied jammed packings of binary mixtures of a‐thermal or granular spherocylinders by means of mechanical contraction computer simulations. We showed that the packing density of a jammed solid can be optimized by using slightly elongated particles. Starting from the Bernal random sphere packing, the RCP density first raises to a maximum for nearly spherical rod‐like particles and only beyond this maximum it monotonically decreases with the particle aspect ratio. We demonstrated that the density maximum appears not only for monodisperse systems but it is a universal feature of mixtures of randomly packed non‐spherical particles. The position of the density maximum is also universal – the optimal packing is found when one of the components in the binary mixture has the unique particle aspect ratio 0.5, irrespectively of the mixture composition. In the limit of large particle size disparity in a bidisperse jammed system, we revealed a universal scaling for the total packing density as a function of the aspect ratio of one component, regardless of the shape of the second component.magnified image An amorphous solid composed of a binary mixture of spherical and non‐spherical, slightly elongated particles.

Tests of mode-coupling theory in two dimensions

We analyze the glassy dynamics of binary mixtures of hard disks in two dimensions. Predictions of the mode-coupling theory (MCT) are tested with extensive Brownian dynamics simulations. Measuring the collective particle density correlation functions in the vicinity of the glass transition, we verify four predicted mixing effects. For instance, for large size disparities, adding a small amount of small particles at a fixed packing fraction leads to a speedup in the long-time dynamics, while for small size disparities it leads to a slowing-down. Qualitative features of the nonergodicity parameters and the β relaxation, which both depend in a nontrivial way on the mixing ratio, are found in the simulated correlators. Studying one system in detail, we are able to determine its ideal MCT glass transition point as φ(c)=0.7948 and test MCT predictions quantitatively.

Structural and dynamical properties of ionic liquids: Competing influences of molecular properties

Room temperature ionic liquids differ from molten salts in many ways, our work concentrates on two distinguishing features. These are large cation-anion size disparities and at least one ionic species where the center of mass and the center of charge do not coincide. In earlier work, we examined the influences of these features in isolation on simple spherical models. This paper extends this work to ionic liquid models where both features are present, and where the characteristic distance sigma(+-) (') determining the strength of the Coulombic attractions is unconstrained. We consider the interplay among these molecular features and elucidate their relative importance to the behavior of ionic liquids. Particular attention is focused on the transport properties. We find that size disparity, charge location, and sigma(+-) (') can all have large (often competing) effects. In our models, size disparity and small charge displacements lead to weakly bound, directional ion pairs, and the resulting asymmetric ion-counterion distribution gives rise to increased diffusion coefficients, consequently lower viscosity, and increased conductivity. These observations are analogous to effects reported in the literature, and we see similarities between the directional ion pairs in our models and directional cation-anion pairing through weak hydrogen bonding in room temperature ionic liquids. In our models, large charge displacements lead to strongly bound, long-lived, directional ion pairs, and in this regime the trends noted above are reversed, increased viscosities, and decreased conductivities are observed. Recently, creating more strongly hydrogen bonded, directional ion pairs has been put forward as possible means of achieving larger viscosity reductions. The trend reversal that we observe suggests that this might not work in practice.