Particle-particle Interactions Research Articles

Topological pumping induced by spatiotemporal modulation of interaction

Particle-particle interaction provides a new degree of freedom to induce novel topological phenomena. Here, we propose to use spatiotemporal modulation of interaction to realize topological pumping without a single-particle counterpart. Because the modulation breaks time-reversal symmetry, the multiparticle energy bands of bound states have none-zero Chern number, and support topological bound edge states. In a Thouless pump, a bound state that uniformly occupies a topological energy band can be shifted by integer unit cells per cycle, consistent with the corresponding Chern number. We can also realize topological pumping of bound edge state from one end to another. The entanglement entropy between particles rapidly increases at transition points, which is related to the spatial spread of a bounded pair. In addition, we propose to realize hybridized pumping with fractional displacement per cycle by adding an extra tilt potential to separate topological pumping of the bound state and Bloch oscillations of single particle. Our work could trigger further studies of correlated topological phenomena that do not have a single-particle counterpart.

Which Coverages of Arc-Shaped Proteins Are Required for Membrane Tubulation?

Arc-shaped BIN/Amphiphysin/Rvs (BAR) domain proteins generate curvature by binding to membranes and induce membrane tubulation at sufficiently large protein coverages. For the amphiphysin N-BAR domain, Le Roux et al., Nat. Commun. 2021, 12, 6550, measured a threshold coverage of 0.44 ± 0.097 for nanotubules emerging from the supported lipid bilayer. In this article, we systematically investigate membrane tubulation induced by arc-shaped protein-like particles with coarse-grained modeling and simulations and determine the threshold coverages at different particle-particle interaction strengths and membrane spontaneous curvatures. In our simulations, the binding of arc-shaped particles induces a membrane shape transition from spherical vesicles to tubules at a particle threshold coverage of about 0.5, which is rather robust to variations of the direct attractive particle interactions or spontaneous membrane curvature in the coarse-grained model. Our study suggests that threshold coverages of around or slightly below 0.5 are a general requirement for membrane tubulation by arc-shaped BAR domain proteins.

Study on the anisotropic flow characteristics of wet particles in liquid-solid fluidized beds

In liquid-solid fluidized beds, the presence of a liquid film around the surface of particles influences their collision behavior, leading in turn to the restitution coefficient no longer a constant. The present study introduces a dynamic restitution coefficient for wet particles to describe its dynamic variation during the process of particles colliding. The liquid-solid two-phase flow is simulated with Eulerian-Eulerian two-fluid method incorporating the anisotropic kinetic theory of granular flow based on second-order moment (SOM) model, in view of the anisotropy of particle fluctuations. This study aims to probe into the influence of liquid film and anisotropy of particle fluctuation on the particle-particle interactions and collision mechanisms. The predicted particle velocity and solid volume fraction are verified by the Limtrakul's et al. experiments. The simulated results show that the particle velocity fluctuations exhibit significant anisotropy, and the SOM model is superior to the KTGF model in capturing inhomogeneity and anisotropy of the flow field. The existence of a liquid film enhances energy dissipation during particle collisions and diminishes the anisotropy of particle velocity fluctuations. Also, the enhancement of particle density leads to a thicker liquid film and higher restitution coefficient, while the second-order moments are weakened and the anisotropy is remarkable. Furthermore, the effect of liquid viscosity on the liquid film thickness and restitution coefficient is more significant, where the particle fluctuations are reduced and the anisotropy is intensified by enhancing the liquid viscosity. In brief, both the liquid film and the anisotropy have impact on liquid-solid two-phase flow, by comparison, the effect of anisotropy is greater than liquid film.

A fully-resolved LBM-LES-DEM numerical scheme for adhesive and cohesive particle-laden turbulent flows in three dimensions

Adhesive and cohesive particle-laden turbulent flows play a crucial role in numerous natural and industrial processes. Herein, a fully-resolved LBM-LES-DEM numerical scheme is developed for a better understanding of these flows in three dimensions. This numerical scheme is four-way coupling, where the adhesive and cohesive forces, such as van der Waals force, capillary force and viscous force, are embedded into DEM to simulate adhesive and cohesive particle-particle interactions, and the MRT-D3Q19 LBM is combined with LES based on the Smagorinsky model to simulate turbulent fluid flows, and the fluid-particle interactions are solved by momentum exchange method. Several benchmarks, such as 3D duct flow, single particle settling, and DKT processes, are validated, and the dynamics of particle pair in turbulent structures are further discussed. All the results indicate that this numerical scheme provides a promising method for the simulation of adhesive and cohesive particle-laden turbulent flows.

Implementing moving object capability in a two-phase Eulerian model for sediment transport applications

This article presents the validation of a modified 6DoF solver which includes the contribution of particle forces on rigid objects. The solver is an extension of sedFoam, employed for a wide range of sediment transport applications. The first validation consists in a simple case of a sphere freely falling in a pure fluid. Then, the same sphere is submerged in a fluid with suspended particles. The next step involves placing a granular bed under the sphere to study its arrest due to particle-particle interactions. Lastly, the trajectory of a cylinder immersed in a uniform granular flow is studied to emphasize the lift and drag forces exerted by the particle phase on the solid object. Results show that overSedDyMFoam accurately reproduces experimental/numerical measurements successfully capturing the behavior of solid objects subjected to granular and fluid forces. This implementation is a significant step towards understanding complex interactions between fluid, particles, and structures.

Lattice Boltzmann method for particulate multiphase flow system

This study proposes a numerical model for particulate three-phase flow in microchannels based on multiphase lattice Boltzmann method (LBM). The model combines the color-gradient method to track the immiscible fluid-fluid interface and the two-fluid model (TFM) to describe particle-particle and particle-fluid interactions, which can efficiently simulate transport and displacement processes involving large amounts of particles. A mixture-rheology TFM algorithm is proposed by introducing a mixture phase with rheology properties obtained from experiments instead of the conventional TFM particle phase with artificial viscosity models. Multi-relaxation-time (MRT) collision operator and GPU computing are adopted to enhance the numerical stability and efficiency. Various theoretical benchmarks for particle transport and two-phase flow are performed respectively to verify the accuracy of the proposed model. Exceptional consistency between results from particulate three-phase flow simulation and microfluidic experiments further confirms the reliability of our model, especially in capturing the inertial lagging and accumulation phenomena under multiphase and porous flow conditions. The proposed numerical framework will benefit our understanding of multiphase displacement with microgels in microchannels with complex geometries.

Flat Band and η-Pairing States in a One-Dimensional Moiré Hubbard Model

A Moiré system is formed when two periodic structures have a slightly mismatched period, resulting in unusual strongly correlated states in the presence of particle-particle interactions. The periodic structures can arise from the intrinsic crystalline order and periodic external field. We investigate a one-dimensional Hubbard model with periodic on-site potential of period n 0, which is commensurate to the lattice constant. For large n 0, the exact solution demonstrates that there is a midgap flat band with zero energy in the absence of Hubbard interaction. Each Moiré unit cell contributes two zero energy levels to the flat band. In the presence of Hubbard interaction, the midgap physics is demonstrated to be well described by a uniform Hubbard chain in which the effective hopping and on-site interaction strength can be controlled by the amplitude and period of the external field. Numerical simulations are performed to demonstrate the correlated behaviors in the finite-sized Moiré Hubbard system, including the existence of an η-pairing state and bound pair oscillation. This finding provides a method to enhance the correlated effect by a spatially periodic external field.

Discrete Element Method Simulation of the Idaho Calcine Simulant for Hot Isostatic Pressing Canister-Filling Process: Part 1

In preliminary engineering studies and equipment commissioning, readily available simulants with certain resemblances to the target waste, such as particle size, may be employed. However, for the validation of engineering processes, it is crucial to use simulants that closely replicate the physical and flow characteristics of the waste material, typically excluding radioactivity. The production of such simulants can entail significant costs. To facilitate the development of novel engineering solutions, the U.S. Department of Energy provided a nonradioactive alumina calcine simulant. This simulant was utilized to demonstrate a hot isostatic press (HIP) canister-filling system designed by Gravitas Technologies in Australia. The simulant was synthesized through a fluidized-bed calcination process, which mirrored the chemistry and procedure employed for the actual alumina Idaho calcine waste material. Consequently, the simulant exhibited physical properties akin to the actual calcine, including particle size distribution, bulk density, and flow properties. This first paper, Part 1, presents the powder characterization test results determined by a Freeman FT-4 rheometer and the calibration methods that determined a set of unique contact model parameters for dynamically simulating Idaho calcine simulant in a discrete element method (DEM) model. The second paper, Part 2, will present the dynamic simulations of two bulk material-handling scenarios in a full-scale, three-dimensional integrated HIP canister-filling system. The predicted results are compared with historical experimental results for validating the contact model. The contact model, which represents the particle-particle and particle-boundary interactions, was calibrated according to experimental data obtained from six calibration tests. This work aims to support future research with powder characterization experimental data and a calibrated DEM contact model to assist in developing processes for the safe handling and treatment of Idaho calcine waste.

Understanding the Role of Surface Charge on Nanobubble Capillary Bridging during Particle-Particle Interaction.

The interactions between particles due to long-range hydrophobic forces have been extensively investigated. The hydrophobic force is likely a capillary force that arises from the formation of capillary bridges due to the merging of nanobubbles. In this study, we aim to investigate the impact of the nanobubble surface charge on the capillary bridge and, subsequently, the interaction between particles. The surface charge of the nanobubbles was altered in the presence of various surfactants (cationic, anionic, and nonionic) and salts (mono-, di-, and trivalent). The particle-particle interaction was quantified by measuring the aggregate size of the hydrophobized glass particles. Both experimental and theoretical findings confirm that the interaction between particles was enhanced when the surface potential of the nanobubble was around the neutral regime. This is probably because, when the surface potential was close to neutral, the interaction between two surface-deposited nanobubbles dominated over electrostatic repulsion, which was more conducive to the formation of the nanobubble capillary bridge. The estimation of the constrained Gibbs potential also showed the capillary bridge to be more stable when surface charge density along the bridge gas-liquid interface was minimal.

Evaluating the influence of filter membrane on dust particle deposition and detachment based on CFD-DEM method

The motion of dust particles significantly affects the service life and filtration efficiency of filter elements. By employing a coupled computational approach combining Computational Fluid Dynamics and Discrete Element Method (CFD-DEM), the Johnson-Kendall-Roberts (JKR) model was incorporated into the calculation of adhesive forces between particle-particle and particle-wall interactions. The influence of the membrane layer on dust particle deposition and detachment on the surface of filter elements was investigated through simulation analysis. The influence of membrane layers on the deposition and detachment of dust particles in filter elements was investigated. The results show that the addition of the membrane layer led to a 35.5% increase in the initial filtration pressure drop of the filter. However, it concurrently resulted in a diminution of the deposition depth of dust particles. By the eighth cycling period, the deposition depth of the filter element with membrane (FWM) was 2.5 mm, which was only half that of the filter element without membrane (FOM). Moreover, it was found that the cleaning efficiency of the FOM is more sensitive to reverse flow pressure, while the cleaning efficiency of the FWM is more sensitive to the duration of pulse width. These findings can help explain the mechanism of dust particle deposition and detachment and provide a basis for the design and manufacturing of filter elements.

Aggregation and breakage dynamics of alumina particles under shear by coupled Computational Fluid Dynamics – Discrete Element Method

HypothesisShear affects simultaneous aggregation and fragmentation of fine particles. Understanding the effect of shear on the dynamics of particle aggregation and break-up is important to predict aggregate size and structure. It is hypothesized that there is a transition from pure breakage of large aggregates to regimes where restructuring and aggregation also play a role as aggregates become smaller. SimulationsHere, aggregation and fragmentation dynamics of alumina particles are investigated under laminar shear flow using Discrete Element Method (DEM) coupled with Computational Fluid Dynamics (CFD). The effect of the shear rate on the aggregation and breakage rates is quantified accounting for particle–particle and particle–fluid interactions. FindingsHigh shear rates promote the formation of small, compact aggregates. The collision efficiency decreases with increasing shear rate following a power law for shear rates higher than 1250 s−1. The transition from the pure breakage limit to the region dominated by breakage and restructuring has been observed for the first time. The breakage rate decreases significantly as the transition occurs upon decreasing aggregate size. CFD-DEM-derived collision efficiency and breakage rate equations are proposed that can be readily employed in detailed population balance equation models for industrial particle process design.

Hydrodynamics of polydisperse gas-solid flows: Kinetic theory and multifluid simulation

Polydisperse gas-solid flows, which is notoriously difficult to model due to the complex gas-particle and particle-particle interactions, are widely encountered in industry. In this article, a refined kinetic theory for polydisperse flow is developed, which features single-parameter Chapman-Enskog expansion (the Knudsen number) and exact calculation of the integrations related to pair distribution function of particle velocity without any mathematical approximations. The Navier-Stokes order constitutive relations for multifluid modeling of polydisperse gas-solid flow are then obtained analytically, including the solid stress tensor, the solid-solid drag force, the granular heat flux and the energy dissipation rate. Finally, the model is preliminarily validated by comparing to the discrete element simulation data of one-dimensional granular shear flow and by showing that the hydrodynamic characteristics of gas-solid flows in a bubbling fluidized bed containing bidisperse particles can be successfully predicted.

Effects of particle damper design parameters on the damping performance of laser powder bed fused structures

Particle dampers (PD), a passive damping technology, absorb energy from particle-particle and particle-cell wall interactions originating from friction and collision. PDs offer advantages such as design simplicity, low cost, applicability in harsh conditions, and flexibility to be used in a wide frequency band range. Additive manufacturing, specifically the powder bed fusion process, can fabricate structures with integrated PDs in a single printing process, eliminating the need to implement external dampers. However, the dynamic behavior of PDs must be determined to utilize their full potential. In this study, we examined 16 cases of integrated PDs by varying specific parameters including size, number, and locations on the structure to understand the effects of these parameters on the dynamic behavior of the first and second modes of the structure. Modal tests were conducted on additively manufactured samples to extract frequency response functions and calculate modal parameters (natural frequency and damping ratio) using the rational fraction polynomial method, studying the effects of PDs. The results showed that the damping performance of the parts was increased by a factor of up to 10 using body-integrated PDs compared with the fully fused specimen. The effectiveness of body-integrated PDs was shown to be strongly dependent on their volume and location. For instance, the damping generally increased as the volume fraction increased, which also reduced the total weight of the specimens by up to 60 g. Furthermore, the damping performance significantly increased for a specific mode when the PDs were located near the maximum displacement regions.

Elucidation of the trapping characteristics of magnetic disk-like particles in a Hagen-Poiseuille flow via Brownian dynamics simulations (usage of multi-magnetic poles)

In the present study, we elucidate the behaviour of a suspension composed of magnetic disk-like particles that flow in a Hagen-Poiseuille flow in a gradient magnetic field and the trapping characteristics of the magnetic particles. To this end, we utilise multiple pairs of magnetic poles located outside the cylindrical system. Brownian dynamics simulations were performed in order to clarify the dependence of these characteristics on a variety of factors. It is seen that an increase in the magnetic field strength improves the trapping characteristics of disk-like particles if the influence of an applied magnetic field is sufficiently more dominant than that of a flow field and that of the magnetic particle-particle interaction. In the case of a strong magnetic particle-particle interaction, thin chain-like clusters are formed from an anchored particle trapped around a magnetic pole. If the two poles are sufficiently close to each other, an arch-type cluster is formed between them. We expect that this arch-type cluster may give rise to good trapping performance even in the presence of a strong flow field if the formation arises at a sufficiently large separation distance between the pair of magnetic poles. Highlights We have performed Brownian dynamics simulations for a magnetic disk-like particle suspension in a Hagen-Poiseuille flow. If the magnetic particle-particle interaction is sufficiently more dominant than the flow field, thin chain-like clusters are formed from an anchored particle. As the pole separation distance decreases, an arch-type configuration tends to be formed along the surface of the wall. This arch-type cluster that is formed between the pair of magnetic poles may be expected to improve the trapping characteristics depending on the pole separation distance.

MODELING OF PARTICLE WET MILLING IN A STIRRED TANK USING CFD/PBE COUPLED APPROACH

Many industrial processes involve grinding and milling operations to produce powders of well-controlled particle size distribution. Improving these processes requires researchers to consider particle-particle interactions, breakage, aggregation, and in the case of wet milling, hydrodynamics. The purpose of this study is to develop a numerical model, accounting for these mechanisms, with the final goal to guide the design of an optimal process. Computational fluid dynamics is coupled with a population balance model. The hydrodynamics of the multiphase flow is predicted using the multifluid Euler approach, whereas the class method is considered to solve the population balance equation. A theoretical definition of the breakage functions, based on hydrodynamics inside the tank, is proposed. The results show that breakage is highly heterogeneous inside the tank and that particle breakage frequency allows researchers to evaluate milling efficiency.

Fast particle-mesh code for Milgromian dynamics

Context. Modified Newtonian dynamics (MOND) is a promising alternative to dark matter. To further test the theory, there is a need for fluid- and particle-dynamics simulations. The force in MOND is not a direct particle-particle interaction, but derives from a potential for which a nonlinear partial differential equation (PDE) needs to be solved. Normally, this makes the problem of simulating dynamical evolution computationally expensive. Aims. We intend to develop a fast particle-mesh (PM) code for MOND (the AQUAL formalism). Methods. We transformed the nonlinear equation for MOND into a system of linear PDEs plus one algebraic equation. An iterative scheme with the fast Fourier transform (FFT) produces successively better numerical approximations. Results. The algorithm was tested for dynamical systems in MOND where analytical solutions are known: the two-body problem, a body with a circular ring, and a spherical distribution of particles in thermal equilibrium in the self-consistent potential. Conclusions. The PM code can accurately calculate the forces at subpixel scale and reproduces the analytical solutions. Four iterations are required for the potential, but when the spatial steps are small compared to the kernel width, one iteration is suffices. The use of a smoothing kernel for the accelerations is inevitable in order to eliminate the self-gravity of the point particles. Our PDE solver is 15 to 42 times as slow as a standard Poisson solver. However, the smoothing and particle propagation takes up most of the time above one particle per 103 pixels. The FFTs, the smoothing, and the propagation part in the code can all be parallelized.

Anisotropic run-and-tumble-turn dynamics.

Run-and-tumble processes successfully model several living systems. While studies have typically focused on particles with isotropic tumbles, recent examples exhibit "tumble-turns", in which particles undergo 90° tumbles and so possess explicitly anisotropic dynamics. We study the consequences of such tumble-turn anisotropicity at both short and long-time scales. We model run-and-tumble-turn particles as self-propelled particles subjected to an angular potential that favors directions of movement parallel to Cartesian axes. Using agent-based simulations, we study the effects of the interplay between rotational diffusion and an aligning potential on the particles' trajectories, which leads to the right-angled turns. We demonstrate that the long-time effect is to alter the tumble-turn time, which governs the long-time dynamics. In particular, when normalized by this timescale, trajectories become independent of the underlying details of the potential. As such, we develop a simplified continuum theory, which quantitatively agrees with agent-based simulations. We find that the purely diffusive hydrodynamic limit still exhibits anisotropic features at intermediate times and conclude that the transition to diffusive dynamics precedes the transition to isotropic dynamics. By considering short-range repulsive and alignment particle-particle interactions, we show how the anisotropic features of a single particle are inherited by the global order of the system. We hope this work will shed light on how active systems can extend local anisotropic properties to macroscopic scales, which might be important in biological processes occurring in anisotropic environments.

Nonlinear ferroelectric characteristics of barium titanate nanocrystals determined via a polymer nanocomposite approach.

The growing demand for high energy storage materials has garnered substantial attention towards lead-free ferroelectric nanocrystals (NCs), such as BaTiO3 (BTO), for next-generation multilayer ceramic capacitors. Notably, it remains challenging to accurately measure the dielectric constant and polarization-electric field (P-E) hysteresis loop for BTO NCs. Herein, we report on nonlinear ferroelectric characteristics of BTO NCs via a polymer nanocomposite approach. Specifically, poly(vinyl pyrrolidone) (PVP)/BTO nanocomposite films of 3-10 μm thickness, containing 380 nm tetragonal-phased and 60 nm cubic-phased BTO NCs with uniform particle dispersion, were prepared. Theoretical deconvolution of the broad experimental P-E loops of the PVP/BTO NC composite films revealed three contributions, that is, the linear deformational polarization of the nanocomposites, the polarization of BTO NCs (Pp), and the polarization from strong particle-particle interactions. Using different mixing rules and nonlinear dielectric analysis, the overall dielectric constants of BTO NCs were obtained, from which the internal field in the BTO NCs (Ep) was estimated. Consequently, the Pp-Ep hysteresis loops were obtained for the BTO380 and BTO60 NCs. Interestingly, BTO380 exhibited square-shaped ferroelectric loops, whereas BTO60 displayed slim paraelectric loops. This work presents a robust and versatile route to extract the Pp-Ep loops of ferroelectric NCs from polymer/ceramic nanocomposites.

Direct observation of carbon slurry flow behavior and its effect on electrochemical performance in a microfluidic electrochemical flow capacitor.

Carbon slurries have been used as "flowable electrodes" in various electrochemical systems, and the slurry flow characteristics play an important role in the system electrochemical performance. For example, in an electrochemical flow capacitor (EFC), activated carbon particles must pass electrical charge from a stationary electrode to surrounding particles via particle-electrode and particle-particle interactions to store energy in the electric double layer. So far, particle behaviors under a continuous flow condition have not been observed due to the slurry's opacity, and studies of the device's performance thus have been mainly on a bulk level. To understand the relation between the hydrodynamic behavior and the electrochemical performance of carbon slurries, we have constructed a microfluidic EFC (μ-EFC) using transparent materials. The μ-EFC allows for direct observation of particle interactions in flowing carbon slurries using high-speed camera recording, and concurrent measurements of the electrochemical performance via chronoamperometry. The results indicate an interesting dependence of the particle cluster interaction on the flowrate, and its effect on the slurry charging/discharging behavior. It is found that an optimal flowrate could exist for better electrochemical performance.

Numerical modeling and in situ small angle X-ray scattering characterization of ultra-small SPION magnetophoresis in a high field and gradient separator.

Magnetic nanoparticles (MNPs) have recently gained significant attention in various fields, including chemical and biomedical applications, due to their exceptional properties. However, separating MNPs from solution via magnetophoresis is challenging when MNPs are smaller than 50 nm as Brownian forces become on the order of the magnetic forces. In this study, we successfully separated small MNPs (5-30 nm) by utilizing high magnetic fields and gradients generated by economical permanent magnets. In situ small angle X-ray scattering (SAXS) was used to investigate the time-dependent concentration changes in the ferrofluid, and the results validated that only the 30 nm particles experienced particle aggregation or agglomeration, indicating that dipole-dipole interactions did not play a discernable role in the separation process for particles smaller than ∼15 nm. However, numerical simulations have provided further validation that in the absence of particle-particle interactions, even MNPs with diameters less than 15 nm exhibited magnetophoresis that effectively counteracted the effects of Brownian motion.