Particle Configurations Research Articles

A volume-conservation particle shifting scheme for moving particle method simulating free-surface flow

AbstractIn this study, a novel particle shifting scheme for the moving particle method simulating free surface flow is developed. The overall method is based on the framework of least square moving particle semi-implicit (LSMPS) method, enabling accurate and stable treatment of wall boundary without configuration of dummy or virtual wall particles. To avoid volume expansion, a volume-conservation particle shifting (VCPS) model is developed. An additional term considering the variation of particle numerical density is incorporated into the VCPS model to avoid volume expansion. Several numerical simulations are calculated to validate the effectiveness of the VCPS. It is demonstrated that LSMPS incorporating with VCPS shows satisfactory accuracy and superior capability to conserve volume.

Universal stress correlations in crystalline and amorphous packings.

We present a universal characterization of stress correlations in athermal systems, across crystalline to amorphous packings. Via numerical analysis of static configurations of particles interacting through harmonic as well as Lennard-Jones potentials, for a variety of preparation protocols and ranges of microscopic disorder, we show that the properties of the stress correlations at large lengthscales are surprisingly universal across all situations, independent of structural correlations, or the correlations in orientational order. In the near-crystalline limit, we present exact results for the stress correlations for both models, which work surprisingly well at large lengthscales, even in the amorphous phase. Finally, we study the differences in stress fluctuations across the amorphization transition, where stress correlations reveal the loss of periodicity in the structure at short lengthscales with increasing disorder.

Computational Requirements for Modeling Thermal Conduction in Polymeric Phase-Change Materials: Periodic Hard Spheres Case.

This research focuses on modeling heat transfer in heterogeneous media composed of stacked spheres of paraffin as a perspective polymeric phase-change material. The main goal is to study the requirements of the numerical scheme to correctly predict the thermal conductivity in a periodic system composed of an indefinitely repeated configuration of spherical particles subjected to a temperature gradient. Based on OpenFOAM, a simulation platform is created with which the resolution requirements for accurate heat transfer predictions were inferred systematically. The approach is illustrated for unit cells containing either a single sphere or a configuration of two spheres. Asymptotic convergence rates confirming the second-order accuracy of the method are established in case the grid is fine enough to have eight or more grid cells covering the distance of the diameter of a sphere. Configurations with two spheres can be created in which small gaps remain between these spheres. It was found that even the under-resolution of these small gaps does not yield inaccurate numerical solutions for the temperature field in the domain, as long as one adheres to using eight or more grid cells per sphere diameter. Overlapping and (barely) touching spheres in a configuration can be simulated with high fidelity and realistic computing costs. This study further extends to examine the effective thermal conductivity of the unit cell, particularly focusing on the volume fraction of paraffin in cases with unit cells containing a single sphere. Finally, we explore the dependence of the effective thermal conductivity for unit cells containing two spheres at different distances between them.

A closer examination of the nature of atomic motion in the interfacial region of crystals upon approaching melting.

Although crystalline materials are often conceptualized as involving a static lattice configuration of particles, it has recently become appreciated that string-like collective particle exchange motion is a ubiquitous and physically important phenomenon in both the melting and interfacial dynamics of crystals. This type of collective motion has been evidenced in melting since early simulations of hard disc melting by Alder et al. [Phys. Rev. Lett. 11(6), 241-243 (1963)], but a general understanding of its origin, along with its impact on melting and the dynamics of crystalline materials, has been rather slow to develop. We explore this phenomenon further by focusing on the interfacial dynamics of a model crystalline Cu material using molecular dynamics simulations where we emphasize the geometrical nature and spatial extent of the atomic trajectories over the timescale that they are caged, and we also quantify string-like collective motion on the timescale of the fast β-relaxation time, τf, i.e., "stringlets." Direct visualization of the atomic trajectories in their cages over the timescale over which the cage persists indicates that they become progressively more anisotropic upon approaching the melting temperature Tm. The stringlets, dominating the large amplitude atomic motion in the fast dynamics regime, are largely localized to the crystal interfacial region and correspond to "excess" modes in the density of states that give rise to a "boson peak." Moreover, interstitial point defects occur in direct association with the stringlets, demonstrating a link between classical defect models of melting and more recent studies of melting emphasizing the role of this kind of collective motion.

Prediction of temperature dependent effective moduli of metal particle composites with debonding damage

Debonding is one of the most commonly observed damage mechanisms in metal particle composites, which poses additional difficulties for material characterization and performance evaluation. In this paper, the equivalent modulus of debonded particles in tension and compression was derived in accordance with the debonding configurations, respectively. The debonded particles were then incorporated into the Mori-Tanaka method as a third phase with reduced modulus but perfectly bonded to the matrix. Finally, a micromechanical model of the temperature dependent effective moduli of metal particle composites was proposed, taking into account the degradation of the matrix modulus and the evolution of percentage of debonded particles at elevated temperatures. The model predictions were in high agreement with the experimental and simulation results, demonstrating the predictive ability of the micromechanical model. This study gives a highly practical forecasting toolkit for composite modulus evaluation over a wide temperature range. In addition, parametric analyses were carried out to investigate the effects of debonding configuration, temperature, and percentage of debonded particles, which contributes to further understanding of the debonding mechanism, leading to rational material design.

A micro-mechanical insight into the thermo-mechanical behaviour of clays

The response of fine-grained soils to the combined effects of stress and temperature is a problem of growing concern in geoenvironmental engineering. Unlike most materials, fine-grained soils subjected to heating under drained conditions can exhibit either reversible expansion or irreversible contraction, depending on their loading history. This clay complex thermo-mechanical behaviour is widely reported in the literature, but its origin is still unknown. This paper explores the particle-scale origin of clay thermo-mechanical behaviour and helps to inform constitutive thermo-mechanical models. Clay particle interactions include non-contact forces, which are electrochemical in nature and prevail in face-to-face configuration and contact forces, which are mechanical forces transferred from one particle to another through a contact surface, typical of edge-to-face configuration. Non-contact forces include electrostatic Coulombic forces and van der Waals attractive forces. This paper proposes a combined numerical and analytical approach to quantify the elementary interactions between clay particles. The results are used to interpret typical stress-thermal paths, such as compression tests at different temperatures and heating-cooling cycles at constant mechanical stress. It is concluded that the electrochemical interactions governing the face-to-face particle configuration can only explain the elastic volumetric response of over-consolidated clays subjected to heating. The thermo-plastic behaviour associated with the reduction of the pre-consolidation pressure with temperature and the volumetric plastic compressive strain in response to heating in normally-consolidated clays is attributed to the edge-to-face particle configurations.

The charge and mass symmetry breaking in the KK K¯ system

In the framework of the Faddeev equations in configuration space, we investigate the K(1460) meson as a resonant state of the KKK¯ kaonic system. We perform calculations for the particle configurations K 0 K + K − and K0K+K0¯ within two models: the ABC model, in which all three particles are distinguishable, and the AAC model when two particles are identical. The models differ in their treatment of the kaon mass difference and the attractive Coulomb force between the K + K − pair. We found that the Coulomb shift adds over 1 MeV to the three-body binding energy. The expected correction to the binding energy due to mass redistribution from AA to AB is found to be negligible, up to a maximum of 6% of the relative mass correction. At the same time, the symmetry of the wave function is distorted depending on the mass ratio value. We found that the repulsive KK interaction plays an essential role in the binding energy of the KKK¯ system and reports the mass of 1461.8 or 1464.1 MeV for the neutral K 0(1460) and 1466.5 or 1468.8 MeV for the charged K +(1460) resonances, respectively, depending on the parameter sets for KK and KK¯ interactions.

Universal properties of repulsive self-propelled particles and attractive driven particles

Motility-induced phase separation (MIPS) is a nonequilibrium phase separation that has a different origin from equilibrium phase separation induced by attractive interactions. Similarities and differences in collective behaviors between these two types of phase separation have been intensely discussed. Here, to study another kind of similarity between MIPS and attraction-induced phase separation under a nonequilibrium condition, we perform simulations of active Brownian particles with uniaxially anisotropic self-propulsion (uniaxial ABPs) in two dimensions. We find that (i) long-range density correlation appears in the homogeneous state; (ii) anisotropic particle configuration appears in MIPS, where the anisotropy removes the possibility of microphase separation suggested for isotropic ABPs [X.-Q. Shi , ]; and (iii) critical phenomena for the anisotropic MIPS presumably belong to the universality class for two-dimensional uniaxial ferromagnets with dipolar long-range interactions. Properties (i)–(iii) are common to the well-studied randomly driven lattice gas (RDLG), which is a particle model that undergoes phase separation by attractive interactions under external driving forces, suggesting that the origin of phase separation is not essential for macroscopic behaviors of uniaxial ABPs and RDLG. Based on the observations in uniaxial ABPs, we construct a coarse-grained Langevin model that shows properties (i)–(iii) and corroborates the generality of the findings. Published by the American Physical Society 2024

Magnetic elastomers as specific soft actuators – predicting particular modes of deformation from selected configurations of magnetizable inclusions

Amongst the various fascinating types of material behavior featured by magnetic gels and elastomers are magnetostrictive effects. That is, deformations in shape or changes in volume are induced from outside by external magnetic fields. Application of the materials as soft actuators is therefore conceivable. Mostly, straight contraction or extension of the materials along a certain direction is discussed and investigated in this context. Here, we demonstrate that various further, different, higher modes of deformation can be excited. To this end, different spatial arrangements of the magnetizable particles enclosed by the soft elastic matrix, which constitute the materials, need to be controlled and realized. We address various different types of spatial configurations of the particles and evaluate resulting types of deformation using theoretical tools developed for this purpose. Examples are sheet-like arrangements of particles, circular or star-shaped arrangements of chain-like aggregates, or actual three-dimensional star-like particle configurations. We hope to stimulate with our work the development of experimental design and engineering methods so that selected spatial particle arrangements in magnetic gels and elastomers can be put to reality. Overall, we in this way wish to promote the transfer of these promising class of materials to real-world applications.

Engineering light-driven micromotors with fluorescent dye coatings for easy detection and tracking.

Micromotors are the backbone of material research as they are small-sized, self-propelled, intelligent systems capable of performing multiple tasks ranging from biomedicine to environmental monitoring. One of the primary obstacles the field faces is the live detection and differentiation of individual units through a complex environment. In this study, we demonstrate a facile approach for designing light-activated dye-tagged micromotors on a large scale. The micromotors are titanium dioxide (TiO2)/copper oxide (Cu2O)-silica Janus spheres that are self-propelled under the illumination of low-intensity light in aqueous peroxide medium. The micromotors were modified with different dyes, such as Alq3, Alizarin, zinc phthalocyanine, etc. The fabrication of micromotors and coating with dyes were performed using a simple and versatile physical vapor deposition-based glancing angle deposition (GLAD) technique. The fluorescent dyes help to detect the motion and position of micromotors independently. Moreover, they also help to identify the swimming direction as well as differentiate the micromotors in a complex medium consisting of similar configurations of other particles (bacteria and passive fluorescent particles). Light provides full control over the dynamics as well as the fluorescence nature of micromotors. To present the versatility of our design scheme, micromotors of different shapes, materials, and dye coatings are designed and explored for fluorescence-based observations. The simplistic design approach with easy-to-load multiple fluorescent dyes is an interesting feature that makes the micromotors suitable candidates for various microfluidic and lab-on-a-chip studies, including biological or fluorescent samples.

Asymptotic growth and decay of two-dimensional symmetric plasmas

We study the large time behavior of classical solutions to the two-dimensional Vlasov-Poisson (VP) and relativistic Vlasov-Poisson (RVP) systems launched by radially-symmetric initial data with compact support. In particular, we prove that particle positions and momenta grow unbounded as $ t \to \infty $ and obtain sharp rates on the maximal values of these quantities on the support of the distribution function for each system. Furthermore, we establish nearly sharp rates of decay for the associated electric field, as well as upper and lower bounds on the decay rate of the charge density in the large time limit. We prove that, unlike (VP) in higher dimensions, smooth solutions do not scatter to their free-streaming profiles as $ t \to \infty $ because nonlinear, long-range field interactions dominate the behavior of characteristics due to the exchange of energy from the potential to the kinetic term. In this way, the system may 'forget' any previous configuration of particles.

Orientational ordering and assembly of silica-nickel Janus particles in a magnetic field.

The orientation ordering and assembly behavior of silica-nickel Janus particles in a static external magnetic field were probed by ultra small-angle X-ray scattering (USAXS). Even in a weak applied field, the net magnetic moments of the individual particles aligned in the direction of the field, as indicated by the anisotropy in the recorded USAXS patterns. X-ray photon correlation spectroscopy (XPCS) measurements on these suspensions revealed that the corresponding particle dynamics are primarily Brownian diffusion [Zinn, Sharpnack & Narayanan (2023). Soft Matter, 19, 2311-2318]. At higher fields, the magnetic forces led to chain-like configurations of particles, as indicated by an additional feature in the USAXS pattern. A theoretical framework is provided for the quantitative interpretation of the observed anisotropic scattering diagrams and the corresponding degree of orientation. No anisotropy was detected when the magnetic field was applied along the beam direction, which is also replicated by the model. The method presented here could be useful for the interpretation of oriented scattering patterns from a wide variety of particulate systems. The combination of USAXS and XPCS is a powerful approach for investigating asymmetric colloidal particles in external fields.

Structured bubbling in vibrated gas-fluidized beds of binary granular particles: experiments and simulations.

Mixing and segregation of granular particles on the basis of size and density from vertical vibration or upward gas flow is critical to a wide range of industrial, agricultural and natural processes. Recently, combined vibration and gas flow under certain conditions has been shown to create periodically repeating structured bubbling patterns within a fluidized bed of spherical, monodisperse particles. Here, we demonstrate with experiments and simulations that structured bubbling can form in binary mixtures of particles with different size and density, but with similar minimum fluidization velocities. Structured bubbling leads to particles mixing regardless of initial particle configuration, while exciting particles with only gas flow produces smaller unstructured bubbles which act to segregate particles. Discrete particle simulations match the experimental results qualitatively and, in some regards quantitatively, while continuum particle simulations do not predict mixing in the case of structured bubbling, highlighting areas for future model improvement.

SPH–DEM modelling of hypervelocity impacts on rubble-pile asteroids

ABSTRACT Investigating the hypervelocity impact process on rubble-pile asteroids is crucial for understanding the formation and evolution of small celestial bodies, and has important implications for planetary defence. In recent years, numerical simulations have been widely used to model asteroid impacts, as a complement to experimental and theoretical approaches. In particular, the hybrid SPH–DEM framework has been introduced to describe the multistage dynamics involving shock propagation and gravitational re-accumulation. However, the tension between modelling accuracy and computational costs poses significant challenges in rubble-pile impact simulations. In this study, we introduce two distinct particle configurations, i.e. multiple layers of similar-sized surface contact particles and a set of different-sized gravity particles, to efficiently describe the large irregular boulders during long-term evolution. Accordingly, the new transition algorithms are implemented to convert the smoothed particle hydrodynamics (SPH) results into the desired discrete-element method (DEM) configurations. With the proposed method, the complexity of contact computation is reduced from $\mathcal {O}(N)$ to $\mathcal {O}(N^{2/3})$, and the gravity computation is accelerated by about one hundred times while maintaining the same level of resolution. The method is then used to simulate the double asteroid redirection test impact on the rubble-pile asteroid Dimorphos. Our numerical simulations have reproduced the observation results regarding momentum transfer and mass ejection. Moreover, we predict that the impact event will form a final crater larger than 45–68 m in diameter and lead to global resurfacing of the target. The renewed surface and fresh interior will be accessible to the upcoming Hera mission, providing new perspectives on the formation and evolution of the rubble-pile binary asteroids.

Tribological behavior of shape-specific microplate-enriched synovial fluids on a linear two-axis tribometer

Nano- and micro-particles are being increasingly used to tune interfacial frictional properties in diverse applications, from friction modifiers in industrial lubrication to enhanced biological fluids in human osteoarthritic joints. Here, we assessed the tribological properties of a simulated synovial fluid enriched with non-spherical, poly lactic-co-glycolic acid (PLGA) microparticles (µPL) that have been previously demonstrated for the pharmacological management of osteoarthritis (OA). Three different µPL configurations were fabricated presenting a 20 µm × 20 µm square base and a thickness of 5 µm (thin, 5H µPL), 10 µm (10H µPL), and 20 µm (cubical, 20H µPL). After extensive morphological and physicochemical characterizations, the apparent Young’s modulus of the µPL was quantified under compressive loading returning an average value of ∼ 6 kPa, independently of the particle morphology. Then, using a linear two-axis tribometer, the static (µs) and dynamic (µd) friction coefficients of the µPL-enriched simulated synovial fluid were determined in terms of particle configuration and concentration, varying from 0 (fluid only) to 6µ105 µPL/mL. The particle morphology had a modest influence on friction, possibly because the µPL were fully squeezed between two mating surfaces by a 5.8 N normal load realizing boundary-like lubrication conditions. Differently, friction was observed to depend on the dimensionless parameter Ω, defined as the ratio between the total volume of the µPL enriching the simulated synovial fluid and the volume of the fluid itself. Both coefficients of friction were documented to grow with Ω reaching a plateau of µs ∼ 0.4 and µd ∼ 0.15, already at Ω ∼ 2×10−3. Future investigations will have to systematically analyze the effect of sliding velocity, normal load, and rigidity of the mating surfaces to elucidate in full the tribological behavior of µPL in the context of osteoarthritis.

Size-dependent viscoelasticity in hybrid colloidal gels based on spherical soft nanoparticles and two-dimensional nanosilicates of varying size

HypothesisHetero-aggregation of oppositely charged colloidal particles with controlled architectural and interactional asymmetry allows modifying gel nanostructure and properties. We hypothesize the relative size ratio between cationic nanospheres and varied-size anionic two-dimensional nanoclays will influence the gel formation mechanisms and resulting rheological performance. ExperimentsHybrid colloidal gels formed via hetero-aggregation of cationic gelatin nanospheres (∼400 nm diameter) and five types of nanoclays with similar 1 nm thickness but different lateral sizes ranging from ∼ 30 nm to ∼ 3000 nm. Structure-property relationships were elucidated using a suite of techniques. Microscopy and scattering probed gel nanostructure and particle configuration. Rheology quantified linear and non-linear viscoelastic properties and yielding behavior. Birefringence and polarized imaging assessed size-dependent nanoclay alignment during shear flow. FindingsNanoclay size ratio relative to nanospheres affected the gelation process, network structure, elasticity, yielding, and shear response. Gels with comparably sized components showed maximum elasticity, while yield stress depended on nanoclay rotational mobility. Shear-induced nanoclay alignment was quantified by birefringence, which is more pronounced for larger nanoclay. Varying nanoclay size and interactions with nanospheres controlled dispersion, aggregation, and nematic ordering. These findings indicate that architectural and interactional asymmetry enables more control over gel properties through controlled assembly of anisotropic building blocks.

Enhanced energy density and fast-charging ability via directional particle configuration

The limited energy density of lithium-ion capacitors poses a significant obstacle to their widespread application, primarily stemming from the inability of the electrodes to simultaneously fulfill both high energy density and rapid charging requirements. Experimental data demonstrate that a directional particle configuration can enhance charging speed while maintaining high-capacity density, but it is rarely discussed. Here, we have developed a particle-level electrochemical model capable of reconstructing an electrode with a directional particle configuration. By employing this method, an investigation was conducted to explore how the spatial morphology characteristics of particle configuration impact the energy storage characteristics of electrodes. Results demonstrate that rational particle configuration can effectively enhance the transport of lithium ions and create additional space for lithium-ion storage. With the same particle size distribution, the best electrode can increase the discharge capacity by up to 132.4% and increase the charging SOC by 11.3% compared to the ordinary electrode under the condition of 6 C. These findings provide a further understanding of the energy storage mechanism inside the anisotropic particle distribution electrode, which is important for developing high-performance lithium-ion capacitors.

Experimental and numerical investigation to elucidate the fluid flow through packed beds with structured particle packings

The present paper presents an experimental and numerical investigation of the dispersion of the gaseous jet flow and co-flow for the simple unit cell (SUC) and body-centred cubic (BCC) configuration of particles in packed beds. The experimental setup is built in such a way that suitable and simplified boundary conditions are imposed for the corresponding numerical framework, so the simulations can be done under very similar conditions as the experiments. Accordingly, a porous plate is used for the co-flow to achieve the uniform velocity and the fully developed flow is ensured for the jet flow. The SUC and BCC particle beds consist of 3D-printed spheres, and the non-isotropy near the walls is mostly eliminated by placing half-spheres at the channel walls. The flow velocities are analysed directly at the exit of the particle bed for both beds over 36 pores for the SUC configuration and 60 pores for the BCC configuration, for particle Reynolds numbers of 200, 300, and 400. Stereo particle image velocimetry is experimentally arranged in such a way that the velocities over the entire region at the exit of the packed bed are obtained instantaneously. The numerical method consists of a state-of-the-art immersed boundary method with adaptive mesh refinement. The paper presents the pore jet structure and velocity field exiting from each pore for the SUC and BCC packed particle beds. The numerical and experimental studies show a good agreement for the SUC configuration for all flow velocities. For the BCC configuration, some differences can be observed in the pore jet flow structure between the simulations and the experiments, but the general flow velocity distribution shows a good overall agreement. The axial velocity is generally higher for the pores located near the centre of the packed bed than for the pores near the wall. In addition, the axial velocities are observed to increase near the peripheral pores of the packed bed. This behaviour is predominant for the BCC configuration as compared to the SUC configuration. The velocities near the peripheral pores can become even higher than those at the central pores for the BCC configuration. It is shown that both the experiments as well as the simulations can be used to study the complex fluid structures inside a packed bed reactor.

Internal aggregation models with multiple sources and obstacle problems on Sierpiński gaskets

We consider the doubly infinite Sierpiński gasket graph \mathsf{SG}_0 , rescale it by factor 2^{-n} , and on the rescaled graphs \mathsf{SG}_n=2^{-n}\mathsf{SG}_0 , for every n\in\mathbb{N} , we investigate the limit shape of three aggregation models with initial configuration \sigma_n of particles supported on multiple vertices. The models under consideration are: divisible sandpile in which the excess mass is distributed among the vertices until each vertex is stable and has mass less or equal to one, internal DLA in which particles do random walks until finding an empty site, and rotor aggregation in which particles perform deterministic counterparts of random walks until finding an empty site. We denote by \mathsf{SG}=\text{cl}(\bigcup_{n=0}^{\infty}\mathsf{SG}_n) the infinite Sierpiński gasket, which is a closed subset of \mathbb{R}^2 , for which \mathsf{SG}_n represents the level- n approximating graph, and we consider a continuous function \sigma\colon \mathsf{SG}\to\mathbb{N} . For \sigma we solve the obstacle problem, and we describe the noncoincidence set D\subset \mathsf{SG} as the solution of a free boundary problem on the fractal \mathsf{SG} . If the discrete particle configurations \sigma_n on the approximating graphs \mathsf{SG}_n converge pointwise to the continuous function \sigma on the limit set \mathsf{SG} , we prove that, as n\to\infty , the scaling limits of the three aforementioned models on \mathsf{SG}_n starting with initial particle configuration \sigma_n converge to the deterministic solution D of the free boundary problem on the limit set \mathsf{SG}\subset\mathbb{R}^2 . For D we also investigate boundary regularity properties.

Numerical simulations for largely deformed beams and rings adopting a nontensile smoothed particle hydrodynamics algorithm

Three typical elastic problems, including beam bending, truss extension and compression, and two-rings collision are simulated with smoothed particle hydrodynamics (SPH) using Lagrangian and Eulerian algorithms. A contact-force model for elastic collisions and equation of state for pressure arising in colliding elastic bodies are also analytically derived. Numerical validations, on using the corresponding theoretical models, are carried out for the beam bending, truss extension and compression simulations. Numerical instabilities caused by largely deformed particle configurations in finite/large elastic deformations are analysed. The numerical experiments show that the algorithms handle small deformations well, but only the Lagrangian algorithm can handle large elastic deformations. The numerical results obtained from the Lagrangian algorithm also show a good agreement with the theoretical values. doi: 10.1017/S1446181123000160