Non-spherical Particles Research Articles

Effects of Particle Shape and Surface Structure on the Adsorption Properties of Polystyrene Microplastics

Model spherical polystyrene particles are studied to understand the interactions of microplastics with organic pollutants. Analysis of the experimental results presented in the literature is complicated since researchers use different types and concentrations of particles, durations of tests, etc. In addition, there is little information on the effect of the structure of the surface layer of polystyrene particles on the processes under study, and the question of the effect of the shape of polystyrene particles remains open. Here, we present the first results of a model experiment to study the effect of the shape and structure of the surface layer of polystyrene microspheres and non-spherical particles of 2 to 5 μm in size on the sorption properties in relation to model molecules of rhodamine B as a model organic pollutant. The properties of both the initial model polystyrene particles and the modified ones were studied by optical, transmission electron, and atomic force microscopy, as well as using the Brunauer–Emmett–Teller method (BET). The sorption process was studied by spectrophotometry, and the analysis of sorption curves was carried out using the Langmuir model. It is shown that the shape of polystyrene model particles does not have a significant effect on the sorption capacity. At the same time, the sorption processes of rhodamine B molecules are determined by the structure of the surface layer, which can be changed, for example, by exposing the polystyrene microspheres to N,N′-dimethylformamide.

The Effect of Ellipsoidal Particle Surface Roughness on Drag and Heat Transfer Coefficients Using Particle-Resolved Direct Numerical Simulation

The purpose of this study is to estimate the effect of roughness layer thickness on the heat transfer and drag coefficients of ellipsoidal particles. Using an OpenFOAM-based particle-resolved direct numerical simulation (PR-DNS) method, we calculated the drag coefficient and Nusselt number for an isolated axisymmetric nonspherical particle with a rough surface in a uniform flow. The PR-DNS results indicate that the drag coefficient varies linearly with the effective roughness Sef at different angles, which can be expressed as CD=kSef−1+CD0. The changes in k are consistent with the Happel and Brenner equation. Furthermore, the influence of roughness on the heat transfer efficiency factor can be represented by Ef=Sef−65. The models for the drag coefficient and Nusselt number are valid within the ranges 1.25≤Ar≤2.5,1≤Sef≤2, and 10≤Rep≤200, thereby extending the applicability of the equations developed for smooth particles. These newly developed correlations for the drag coefficient and Nusselt number can be utilized for non-isothermal flows of particle mixtures containing materials with various rough-surfaced ellipsoids.

Statistical modeling of soft magnetic composites’ permeability

Soft magnetic composites (SMC) also known as powder cores are widely used in many applications because of their linearity, controllable permeability and isotropy. Because of the distributed air gap, the permeability is governed by the inner demagnetizing fields. To model the permeability dependence on the filling fraction, essentially two approaches are used both based on spatial periodicity hypothesis: the non magnetic grain boundary model and the effective medium theory. Actually, the first one works only for dense materials and the second works at low concentration. Both need fitting of two parameters, the inner demagnetizing factor and the particle susceptibility, just because the periodicity hypothesis is never verified for magnetic filling factors larger than 20%. A breakaway model is proposed based on the computation of mathematical esperance of the statistical distribution of magnetic chains and the subsequent determination of demagnetizing coefficient of an ellipsoid of equivalent aspect ratio. The model is collated with permeability data from the literature for spherical or non-spherical particles based SMCs and shows a excellent agreement with only one or even without fitting parameter in the whole concentration range.

FLEXPART version 11: improved accuracy, efficiency, and flexibility

Abstract. Numerical methods and simulation codes are essential for the advancement of our understanding of complex atmospheric processes. As technology and computer hardware continue to evolve, the development of sophisticated code is vital for accurate and efficient simulations. In this paper, we present the recent advancements made in the FLEXible PARTicle dispersion model (FLEXPART), a Lagrangian particle dispersion model, which has been used in a wide range of atmospheric transport studies over the past 3 decades, extending from tracing radionuclides from the Fukushima nuclear disaster, to inverse modelling of greenhouse gases, and to the study of atmospheric moisture cycles. This version of FLEXPART includes notable improvements in accuracy and computational efficiency. (1) By leveraging the native vertical coordinates of European Centre for Medium Range Weather Forecasts (ECMWF) Integrated Forecasting System (IFS) instead of interpolating to terrain-following coordinates, we achieved an improvement in trajectory accuracy, leading to a ∼8 %–10 % reduction in conservation errors for quasi-conservative quantities like potential vorticity. (2) The shape of aerosol particles is now accounted for in the gravitational settling and dry-deposition calculation, increasing the simulation accuracy for non-spherical aerosol particles such as microplastic fibres. (3) Wet deposition has been improved by the introduction of a new below-cloud scheme, by a new cloud identification scheme, and by improving the interpolation of precipitation. (4) Functionality from a separate version of FLEXPART, the FLEXPART CTM (chemical transport model), is implemented, which includes linear chemical reactions. Additionally, the incorporation of Open Multi-Processing parallelisation makes the model better suited for handling large input data. Furthermore, we introduced novel methods for the input and output of particle properties and distributions. Users now have the option to run FLEXPART with more flexible particle input data, providing greater adaptability for specific research scenarios (e.g. effective backward simulations corresponding to satellite retrievals). Finally, a new user manual (https://flexpart.img.univie.ac.at/docs/, last access: 11 September 2024) and restructuring of the source code into modules will serve as a basis for further development.

Shape-dependent aerosol dynamics in indoor environments: Penetration, deposition, and dispersion

Particle shape exerts a significant influence on their dynamic behavior, and it is imperative to elucidate these effects given the potential for severe environmental toxicity associated with shaped particles. Despite extensive research on the dynamical processes of spherical particles, the behaviors of non-spherical particles have been insufficiently investigated. In this study, we have developed a suite of computation-based models that account for particle shape and have reported on the typical dynamical behaviors of non-spherical particles within indoor environments. We have explored three typical scenarios, i.e., particle penetration into indoor spaces through building cracks, indoor particle deposition, and indoor particle dispersion. The shape-induced deviations are associated with dynamical processes, showing a decrease trend among penetration, deposition, and dispersion of the non-spherical particles. The maximum discrepancy due to particle shape during the penetration process exceeds 1000 %, observed with particles of approximately 0.02 μm in diameter interacting with straight cracks 4.5 cm in length and 0.25 mm in height. Moreover, there is a discrepancy of more than 70 % in the deposition of particles with a diameter of approximately 10 μm on side walls when using side air supply ventilation. Similarly, a discrepancy of nearly 11 % is noted for particles around 0.02 μm in diameter during dispersion under displacement ventilation within indoor settings. The interaction between shape-related particle dynamics, particularly their diffusion characteristics, and the properties of the flow field leads to these shape-dependent dynamical discrepancies. These findings offer a comprehensive understanding of how the shape of particles affects their indoor dynamic behavior, thereby supporting the control of hazardous particles in indoor environments.

Experimental Analysis of Shale Cuttings Migration in Horizontal Wells

The extraction of shale gas via horizontal drilling presents considerable challenges, primarily due to the accumulation of cuttings within the annular space, resulting in increased friction, torque, and potential drilling complications. To address this issue, the study proposes an experimental setup aimed at simulating cuttings transport under various operational conditions, with a particular emphasis on gas wells. The methodology encompasses the modulation of the drilling fluid flow rate and the drill’s rotational speed to examine the transport velocity of cuttings. Furthermore, the study analyzes the impact of annular eccentricity on return volume, transport time, and cuttings bed height. Critical initiation velocities for cuttings across different motion modes were also determined, and theoretical calculations were compared with empirical data. The findings indicate that an increased flow rate of drilling fluid and higher rotation speed substantially improve the transport of cuttings, thereby minimizing bed formation, whereas increased eccentricity hinders this process. The results revealed that the theoretical model showed a greater overestimation of the start-up velocity for spherical particles, with average errors ranging from 15.50% to 17.56%. In contrast, the model exhibited better accuracy for non-spherical (flaky) particles, with errors between 8.63% and 9.61%. Under non-rotating conditions, the average error of the model was approximately 8.32%, while the introduction of drill tool rotation increased the average error to 11.94%. These results have the potential to optimize operational parameters in shale gas well drilling and may contribute to the development of specialized borehole purification tools.

The method of fundamental solutions for multi-particle Stokes flows: Application to a ring-like array of spheres

A method is presented for calculating Stokes flow around multiple particles of arbitrary shape. It uses the Method of Fundamental Solutions (MFS) applied to single particles, combined with an iterative scheme to resolve the many particle-particle hydrodynamic interactions; an approach that is reminiscent of the Method of Reflections. The attractive features of the proposed method are inherited from the MFS — simplicity and accuracy — while providing orders of magnitude computational speed-up for large particle systems. The method is verified through a series of test cases, including those involving strong lubrication forces and non-spherical particles. Unlike applications of the Method of Reflections reported in the literature, the iterative scheme we propose (a block Gauss-Seidel approach to solving a particle-particle interaction matrix) converges for all the cases we consider, for both resistance and mobility problems. The scheme is applied to the study of Stokes flow around ring-like arrays of spheres. We show that the relationship between globally applied velocity or force to the response of individual spheres can be described by just 5 coefficients (or 9 in total) for any given configuration. The results indicate that for 7–10 spheres in sedimentation, there exists a certain spacing that produces steady-state translation of the ring, independent of its orientation. For large numbers of spheres, slender-body theory can be applied to the problem, providing remarkably close agreement to the numerical results over a wide range of parameters.

Microwave scattering properties of ice crystal particles during the melting process

Ice crystal particles play an important role in the study of cloud resolution, climate models, and radiative forcing. During the melting process, significant changes occur in the microphysical properties of ice crystal particles, such as the ice phase state, morphology, and mixing state. This process further affects the scattering and radiation characteristics properties of ice crystal particles. In this study, we constructed a non-spherical and inhomogeneous particle model based on the melting process of ice crystal particles. The scattering properties of melting ice crystal particles under four selected microwave frequency bands (92 GHz, 220 GHz, 280 GHz, and 340 GHz) are investigated by using discrete dipole approximation (DDA) method. The influence of ice crystal content (ICC) and particle aspect ratio on the scattering properties of ice crystal particles under thin coating and medium coating conditions are emphasized. The results show that the melting process significantly affects the scattering properties of melting ice crystal particles in a frequency dependent manner. Additionally, even slight melting of ice crystal particles leads to drastic changes in their scattering properties. Furthermore, we found that the morphology of ice crystal nuclei has a significant impact on their scattering characteristics even at medium levels of melting degree. In summary, this study confirms that it is essential to consider morphology and inhomogeneous characteristics during the melting process for microwave detection of ice crystal particles. This research may have significant implications for studies related to detection and inversion techniques for ice crystal particles.

Shape effects in binary mixtures of PA12 powder in additive manufacturing

The quality of powder spread in additive manufacturing devices depends sensitively on particle shapes. Here, we study powder spreading for mixtures of spherical and irregularly shaped particles in Polyamide 12 powders. Using DEM simulations, including heat transfer, we find that spherical particles exhibit better flowability. Thus, the particles are deposited far ahead of the spreading blade. In contrast, a large fraction of non-spherical particles hinders the flow. Therefore, the cold particles are deposited near the front of the spreading blade. This results in a temperature drop of the deposited particles near the substrate, which cannot be seen with spherical particles. The particles of both shapes are homogeneously distributed in the deposited powder layer.

Numerical analysis of gas-solid flow erosion in different geometries as alternatives to a standard pipe elbow

This study was conducted with the aim of replacing different geometric fittings instead of the standard 90° elbow and trying to change the flow pattern to reduce erosion damage. Among fittings, the elbows are at a more serious risk. Numerical investigation of the present erosion with the novelty of research on non-spherical particles and changes in the impact angle of particles along with fluid flow using eight new proposed fittings, including two miter fittings, three blinded fittings, one reducer elbow fitting, and two spherical elbows fittings in comparison with the standard 90° elbow was controlled. The numerical simulation of the gas-solid two-phase flow of non-spherical particles was studied using the Euler-Lagrange approach. To carry out the study numerical, first, the gas flow was modeled by the Navier-Stokes equations and the turbulent Reynolds stress model, and then the solid particles were injected using Newton's equation. Finally, the erosion was calculated using Grant and Tabakoff model of the restitution of particles of after hitting the wall and the erosion model of Oka. The amount of erosion caused by changes in the flow pattern was investigated to evaluate the performance of the new proposed fittings. Numerical results for the most critical mode (Vin = 27 m/s and DP = 300 μm) showed that the new proposed fittings increase the erosion resistance by 22.5 % to 39.6 % compared to the standard 90° elbow. Also, in this research, the effect of different parameters including flow velocity, particle diameter size, particle input rate, and particle rotation on erosion were investigated.

Turbulence characteristics of non-spherical isolated particles with different flatness on a rough bed surface

The transport of non-spherical particles on bed is significantly influenced by flow dynamics and particle shape. To study the impact of changes in the flatness of isolated bed particles on the surrounding flow characteristics, we prefabricated three isovolumetric particles with varying levels of flatness and analyzed the flow field around them using two-dimensional particle image velocimetry measurement methods. The results show that the presence of the particles significantly alters the turbulence parameters of the surrounding flow. Specifically, the influence extends up to 1D upstream of the particles, 0.5D above the particle tops, and throughout most of the downstream region, where D represents the equivalent particle diameter. The particles cause a reduction in Reynolds stress and turbulent kinetic energy in the near-bed upstream region, with a more pronounced effect observed for particles with lower flatness. Increased particle flatness is associated with a smaller difference in the longitudinal time-averaged velocity between upstream and downstream regions. In the wake region, particle flatness shows a negative correlation with Reynolds stress, longitudinal turbulence intensity, and turbulent kinetic energy, with this effect being more pronounced closer to the particles. Quadrant analysis indicates that ejection (Q2) and sweep (Q4) quadrant events remain dominant in the presence of particles, while particle flatness positively correlates with the frequency of outward (Q1) and inward (Q3) events in the wake region and negatively correlates with the frequency of Q2 and Q4 events. This study enhances our understanding of particle-fluid interactions, particularly the response relationship between non-spherical particles and turbulent mechanisms.

Modeling the elastic–plastic contact forces and deformations of nonrotationally symmetric lunar dust particles

The sharp morphological features of lunar dust particles generate significant elastic–plastic contact forces and deformations upon contact with material surfaces, which considerably affect the mechanical properties of lunar dust particles, including their contact, collision, adhesion, transport, and wear characteristics. Despite these severe effects, valid models considering the contact characteristics of typical sharp-featured lunar dust particles are currently lacking. This study proposes an elastic–plastic contact model for nonrotationally symmetric lunar dust particles showing typical sharp features. Detailed derivations of the expressions for various physical responses observed when lunar dust particles establish normal contacts with elastic and elastic–plastic half-spaces under adhesive conditions are also provided. These include derivations for elastic forces, elastic–plastic forces, contact areas, pull-off forces, residual displacements, and plastic deformation areas. Furthermore, the tangential pull-off force during the tangential loading of lunar dust particles is derived, and the tangential contact characteristics are explored. Comparisons of the results of the proposed model with those of previous experiments reveal that the proposed model shows errors of only 6.06 % and 1.03 % in the maximum indentation depth and residual displacement, respectively. These errors are substantially lower than those of conventional spherical models (60.30 % and 60.13 %, respectively), confirming the superior accuracy of the proposed model. Furthermore, the discrete element method is employed to analyze the effects of normal and tangential contacts, dynamic characteristics, and plastic deformations on the considered lunar dust particles. The results are then compared with those of existing contact models. They reveal that maximum elastic–plastic forces under normal contact conditions are positively correlated with the initial velocity but negatively correlated with the lateral angle. Furthermore, the tangential pull-off force is positively correlated with the normal force and surface energy. In addition, the contact duration of lunar dust particles is positively correlated with their initial velocities, while the residual displacement is negatively correlation. For instance, as the initial velocity increases from 10 to 50 m/s, the maximum elastic–plastic force increases from 37.64 to 321.72 mN. Comparisons of the proposed model with other contact models reveal that the maximum elastic–plastic force of the elastic–plastic triangular pyramid model is only 14.93 % that of the cylindrical model, 34.23 % that of the spherical model, and 76.27 % that of the conical model, indicating significant reductions in the maximum elastic–plastic force owing to the plastic deformations of particles with typical sharp features. Overall, the results of this study offer crucial insights into the mechanical characteristics of nonspherical lunar dust particles under various contact conditions, such as elastic–plastic and adhesive contacts, and can guide in situ resource utilization on the lunar surface and for craft landings.

Machine-learned coarse-grained potentials for particles with anisotropic shapes and interactions

Computational investigations of biological and soft-matter systems governed by strongly anisotropic interactions typically require resource-demanding methods such as atomistic simulations. However, these techniques frequently prove to be prohibitively expensive for accessing the long-time and large-length scales inherent to such systems. Conversely, coarse-grained models offer a computationally efficient alternative. Nonetheless, models of this type have seldom been developed to accurately represent anisotropic or directional interactions. In this work, we introduce a straightforward bottom-up, data-driven approach for constructing single-site coarse-grained potentials suitable for particles with arbitrary shapes and highly directional interactions. Our method for constructing these coarse-grained potentials relies on particle-centered descriptors of local structure that effectively encode dependencies on rotational degrees of freedom in the interactions. By using these descriptors as regressors in a linear model and employing a simple feature selection scheme, we construct single-site coarse-grained potentials for particles with anisotropic interactions, including surface-patterned particles and colloidal superballs in the presence of non-adsorbing polymers. We validate the efficacy of our models by accurately capturing the intricacies of the potential-energy surfaces from the underlying fine-grained models. Additionally, we demonstrate that this simple approach can accurately represent the contact function (shape) of non-spherical particles, which may be leveraged to construct continuous potentials suitable for large-scale simulations.

Prediction of rod-like particle mixing in rotary drums by three machine learning methods based on DEM simulation data

The mixing of non-spherical particles in rotary drums exhibits significant complexity, particularly when density segregation and size segregation occur simultaneously. Three machine learning models: artificial neural network (ANN), extremely randomized trees (ERT), and particle swarm optimized support vector regression (PSO-SVR) were developed to predict the mixing time and mixing degree at the steady mixing state of rod-like particles in rotary drums. The training, validation, and test data for the machine learning models were generated from 121 discrete element method (DEM) simulations with four independent variables: revolution frequency, particle density ratio, particle size ratio, and drum length. All three models predicted the mixing degree accurately with R2≥ 0.94. The ERT and PSO-SVR models also predicted the mixing time well with R2≥ 0.88. Building machine learning models is hundreds of times faster than running DEM simulations, making these models highly promising for predicting larger-scale simulations with more complex-shaped particles.

A novel strategy to produce spherical SBA-15 by polymeric macrospheres as a template for drug delivery

AbstractMesoporous silica SBA-15 has been a material widely studied for drug delivery due to its high biocompatibility and chemical stability, its ordered mesoporous cavities allow drug loading. However, it has a non-spherical particle shape, making it difficult to use in solid dosage forms, where spherical particles are preferred for better flow and distribution. In this regard, this study presented a novel strategy to produce spheric SBA-15 using polymeric macrospheres of a pharmaceutical grade acidic-resistant copolymer (Eudragit®S) stabilized with Pluronic® 123, as a template. The macrospheres of Eudragit®S were fabricated using the double emulsion (W1/O/W2) solvent-diffusion technique and then were used as a template to synthesize macrospheres of SBA-15 following acidic hydrolysis. The physicochemical analysis revealed that the SBA-15 has a spherical morphology (SEM) with pores arranged in a hexagonal lattice (TEM). The XRD showed signals at 0.71, 0.88 y 2.03 °2θ, that were indexed at the Miller indices (100), (110), (200). Nitrogen adsorption-desorption isotherms (type IV, H3) demonstrated mesoporous characteristics with a pore size of 9.3 nm, a wall thickness of 3 nm, a pore volume of 0.7538 cm³g−1, and a surface area of 640 m²g−1. These SBA-15 macrospheres also showed a zero-order release of ibuprofen. The SBA-15 formation using Eudragit®S macrospheres suggests that P123 on the macrosphere acts as a spherical core, as shown by FT-IR analysis. The acid-resistant copolymer maintained macrosphere integrity, enabling the assembly of the SBA-15 mesostructure in a 24-hour manufacturing time under acidic conditions.

Discrete element method simulation of high-speed vehicle collisions with road barrier systems

AbstractThe behavior of road or perimeter protection barriers under vehicle impact are usually investigated based on crash tests and finite element (FE) numerical approaches, which are ether expensive or time-consuming. Several studies have proposed to reduce the computation time of the numerical analysis by substituting the complex FE models of vehicles using simplified mass–spring–damper system models. However, these models have drawbacks since consideration of different vehicle impact angles is difficult and they are unable to correctly simulate the risk of high-speed vehicle collision running over the barrier. In this paper, a new approach is proposed to simulate the collision of vehicles with barriers based on the discrete element method (DEM). Here, to save computation time only a handful of 3D non-spherical particles are used to represent the barrier and vehicle. These particles are generated based on the super-quadric function, which is capable of generating a variety of shapes needed for the model. The contact detection and evaluation are carried out based on discrete function representation of the particles with uniform sampling. The bond between two discrete elements is defined using a nonlinear cohesive beam model since the distance between the elements is relatively large. The simulation results obtained based on this approach are more accurate and complete than the simplified mass–spring models and computationally more efficient than the FE model.

Control of tungsten-epoxy composite porosity prepared using a high-energy ball milling method: An engineering aspect of backing layer fabrication

Tungsten-epoxy composite is commonly used as a backing layer substrate of piezoelectric-based ultrasonic transducers. The physical properties of this composite, such as porosity, play a significant role in controlling the behavior and specifications of transducer fabrication. Therefore, this study aimed to investigate the effects of tungsten content in epoxy to control porosity and determine the engineering aspects of ultrasonic transducer fabrication. The experiment was conducted using a shaker-type high-energy ball milling method, where non-spherical and faceted tungsten particles with a mean size of 1 μm were composited into epoxy resin as a matrix at various tungsten-epoxy weight ratios of 0:1 to 10:1. The prepared composite surface morphological and elemental, tungsten loading, particles, and epoxy bonding were examined and analyzed. Furthermore, analysis was carried out on the relationship between tungsten content and the parameters corresponding to the composite acoustic characteristics, such as sound velocity, acoustic attenuation, and acoustic impedance. The results showed that composite porosity increased in the range of 12.40–31.87%, corresponding to acoustic impedance from 3.04 to 9.37 Mrayl (below 10 Mrayl for biomedical ultrasonic transducers) when the tungsten-epoxy weight ratio varied from 0:1 to 10:1. This showed the significant influence of tungsten particle loading on controlling porosity of tungsten-epoxy composite by precisely tuning the weight ratio, contributing to engineering process in the fabrication. In conclusion, porosity was adjusted by controlling the tungsten loading content in epoxy.

Droplets can enhance microcapsule deformation in channel flow

The dynamics of soft microparticles enclosed in a droplet flowing in a channel is an unexplored fundamental problem that lies at the heart of numerous applications, including droplet-based microfluidics, tissue engineering and smart material synthesis. Here we show that enclosing a flexible capsule into a droplet can amplify the capsule’s deformation parameters in channel flow by up to two orders of magnitude. Previously unreported capsule equilibrium shapes in channel flow, including an oblate spheroid and a reversed bullet, have also been discovered. We propose two theoretical models to predict the equilibrium position of the capsule inside the droplet, and estimate the capsule deformation, respectively. The present study provides an effective but simple approach to enhance and control the deformation of soft particles in a flowing suspension, which may inspire widespread applications, from high-throughput single-cell mechanical phenotyping, enhanced cross-membrane drug delivery, to manufacturing shape-controlled non-spherical particles and artificial cells.

Packing Characteristics and Heat Transfer Performance of Non-Spherical Particles for Concentrated Solar Power Applications

Packing Characteristics and Heat Transfer Performance of Non-Spherical Particles for Concentrated Solar Power Applications

Optimization of non-spherical particle flow in vertical waste heat recovery devices: Analyzing structural configurations

Vertical waste heat recovery devices are emerging but are immature. The vertical waste heat recovery devices of circular, square, and optimized designs were analyzed for a full capacity of 8 tons of sintered ore. Using DEM theory, the effects of particle size distribution, velocity, and wall forces on void fraction distribution and particle flow were examined. The circular device demonstrated superior mixed particle flow compared to the square device, achieving integrated flow for 50 % of particles in the cone, in contrast to 26 % for the square device. An optimized circular device achieved integral flow for 90 % of particles, significantly enhancing overall flow and reducing wall adhesion, attributed to its improved internal design. Through insert and distributor design, the overall particle flow within the device improved, with almost no particles remaining on the walls. These findings underscore the potential for enhanced heat recovery efficiency through optimized internal structures in waste heat recovery devices.