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At least 469 records · Page 26

Organic/Inorganic Hybrid Polymer/Clay Nanocomposites

A novel class of polymer/clay nanocomposites has been invented in an attempt to develop transparent, lightweight, durable materials for a variety of aerospace applications. As their name suggests, polymer/ clay nanocomposites comprise organic/ inorganic hybrid polymer matrices containing platelet-shaped clay particles that have sizes of the order of a few nanometers thick and several hundred nanometers long. Partly because of their high aspect ratios and high surface areas, the clay particles, if properly dispersed in the polymer matrix at a loading level of 1 to 5 weight percent, impart unique combinations of physical and chemical properties that make these nanocomposites attractive for making films and coatings for a variety of industrial applications. Relative to the unmodified polymer, the polymer/ clay nanocomposites may exhibit improvements in strength, modulus, and toughness; tear, radiation, and fire resistance; and lower thermal expansion and permeability to gases while retaining a high degree of optical transparency.

Park, Cheol↗

Evaluation of Low-Gravity Smoke Particulate for Spacecraft Fire Detection

Tests were conducted on the International Space Station to evaluate the smoke particulate size from materials and conditions that are typical of those expected in spacecraft fires. Five different materials representative of those found in spacecraft (Teflon, Kapton, cotton, silicone rubber and Pyrell) were heated to temperatures below the ignition point with conditions controlled to provide repeatable sample surface temperatures and air flow. The air flow past the sample during the heating period ranged from quiescent to 8 cm/s. The effective transport time to the measurement instruments was varied from 11 to 800 seconds to simulate different smoke transport conditions in spacecraft. The resultant aerosol was evaluated by three instruments which measured different moments of the particle size distribution. These moment diagnostics were used to determine the particle number concentration (zeroth moment), the diameter concentration (first moment), and the mass concentration (third moment). These statistics were combined to determine the diameter of average mass and the count mean diameter and by assuming a log-normal distribution, the geometric mean diameter and the geometric standard deviations were also calculated. Smoke particle samples were collected on TEM grids using a thermal precipitator for post flight analysis. The TEM grids were analyzed to determine the particle morphology and shape parameters. The different materials produced particles with significantly different morphologies. Overall the majority of the average smoke particle sizes were found to be in the 200 to 400 nanometer range with the quiescent cases and the cases with increased transport time typically producing with substantially larger particles. The results varied between materials but the smoke particles produced in low gravity were typically twice the size of particles produced in normal gravity. These results can be used to establish design requirements for future spacecraft smoke detectors.

Fire Safety↗

Evaluation of Low-Gravity Smoke Particulate for Spacecraft Fire Detection

Tests were conducted on the International Space Station to evaluate the smoke particulate size from materials and conditions that are typical of those expected in spacecraft fires. Five different materials representative of those found in spacecraft (Teflon, Kapton, cotton, silicone rubber and Pyrell) were heated to temperatures below the ignition point with conditions controlled to provide repeatable sample surface temperatures and air flow. The air flow past the sample during the heating period ranged from quiescent to 8 cm/s. The effective transport time to the measurement instruments was varied from 11 to 800 seconds to simulate different smoke transport conditions in spacecraft. The resultant aerosol was evaluated by three instruments which measured different moments of the particle size distribution. These moment diagnostics were used to determine the particle number concentration (zeroth moment), the diameter concentration (first moment), and the mass concentration (third moment). These statistics were combined to determine the diameter of average mass and the count mean diameter and by assuming a log-normal distribution, the geometric mean diameter and the geometric standard deviations were also calculated. Smoke particle samples were collected on TEM grids using a thermal precipitator for post flight analysis. The TEM grids were analyzed to determine the particle morphology and shape parameters. The different materials produced particles with significantly different morphologies. Overall the majority of the average smoke particle sizes were found to be in the 200 to 400 nanometer range with the quiescent cases and the cases with increased transport time typically producing with substantially larger particles. The results varied between materials but the smoke particles produced in low gravity were typically twice the size of particles produced in normal gravity. These results can be used to establish design requirements for future spacecraft smoke detectors.

Fire↗

Polarization Difference - The Scientific Story Behind One Variable and Its Practical Applications

Cloud ice and snow microphysical characteristics play an important role in determining cloud radiative effect. They are also closely connected to the details of surface precipitation characteristics. Ice orientation is one microphysical property that is traditionally believed to have trivial impact on the weather systems/climate, and it is hard to measure from space. In this presentation, I will show how many scientific stories can be told from one variable – the brightness temperature difference between vertically-polarized and horizontally-polarized 166 GHz measurements from the Global Precipitation Measurement Microwave Imager (GPM-GMI). Through scrutinizing collocated CloudSat, GMI and GPM radar observations together with the aid of radiative transfer model simulations, we can not only tell apart the particle size, shape and orientation, but also understand the precipitation regime as well as the life stage of a a precipitation system. In the second half of my talk, I will showcase how this variable can be used for predicting precipitation flags and separating mixed-phase cloud from liquid and ice with the powerful machine learning/artificial intelligence (ML/AI) technique.

cloud ice and snow microphysical characteristics↗

Mineralogical, Elemental, and Tomographic Reconnaissance Investigation for CLPS (METRIC)

METRIC is a robotic science laboratory that can determine the mineralogy, elemental chemistry, micromorphology, and thermophysical properties of planetary regolith. The METRIC suite comprises METRIC XRD/F, an X-ray diffraction/X-ray fluorescence instrument that can determine the mineralogy and elemental chemistry of regolith samples; METRIC XCT, a micro X-ray computed tomography instrument that can be used to evaluate grain/crystallite sizes and textures; METRIC IRS, an imaging spectrometer mounted on a rover that can determine mineralogy and thermophysical properties at the landing site; and a pneumatic sample collection, processing, distribution system developed by Honeybee Robotics. The payload elements could be deployed on a static lander or a rover. Data returned from the METRIC payload would inform origin, formation, and evolution of rocky planetary bodies. METRIC XRD/F draws on heritage from the CheMin instrument on the Mars Science Laboratory (MSL) Curiosity rover [1], with a few important improvements. Like CheMin, METRIC XRD/F operates in transmission geometry and uses piezoelectric actuators on sample cells in a tuning fork geometry to induce convective grain motion of the regolith to create a randomly oriented powder. MSL CheMin uses an energy-sensitive CCD to collect XRD patterns and XRF spectra simultaneously from the same sample cell, resulting in qualitative XRF data. METRIC XRD/F uses two different sample cells, one optimized for XRD and one optimized for XRF, and a silicon drift detector to detect fluoresced X-rays. This improvement to the XRF capabilities provides quantitative geochemical data of major elements down to Z = 11 and allows for the detection of minor and trace elements that are critical for evaluating geologic evolution of the Moon (e.g., P and Th). Modest improvements to the XRD geometry and hardware allow for better angular resolution and the ability to distinguish between members of the pyroxene group. METRIC XCT uses the same geometry and much of the same hardware as METRIC XRD/F, where a CCD would capture images of a regolith sample in a 3 mm diameter sample tube that is rotated 360° in steps <1°. Image brightness can be used to infer compositional data, where brighter materials indicate a higher Z, much like scanning electron microscopy. Data from METRIC XCT complement those from METRIC XRD/F. Particle size, shape, and texture can provide petrologic and provenance information, whereas vesicle size and morphology in volcanic or impact melt lithologies can inform cooling rates. METRIC IRS is a hyperspectral thermal imager that can be mounted to a lander or rover to provide mineralogical data from the broader landing site and help determine whether the samples analyzed by METRIC XRD/F and XCT are representative. The METRIC IRS spectral range (8–14 μm) and resolution (10.8 cm-1) allow for quantitative mineralogy from modelling Reststrahlen bands of major rock-forming minerals (e.g., silicates, phosphates). Radiance cubes can be processed and modelled with an onboard high-performance computer to determine mineral abundances of plagioclase, high-Ca pyroxene, pigeonite, orthopyroxene, olivine, and glass. Regolith samples can be acquired, processed, and delivered to the X-ray instruments via multiple sample handling systems, but the pneumatic sampling systems developed by Honeybee Robotics [e.g., 2] are best suited for relatively low-cost missions that are being competed for the Moon (e.g., NASA’s Payloads and Research Investigations for the Surface of the Moon program). There are pneumatic sampling systems that collect surface material and other systems that pneumatically drill up to ~1 m below the surface, providing material that has not been space weathered and has not been affected by the lander’s exhaust. [1] Blake, D. F., Vaniman, D., Achilles, C., Anderson, R., Bish, D., et al. (2012). Space Sci. Rev. 170, 341-478. https://doi.org/10.1007/s11214-012-9905-1. [2] Zacny, K., Betts, B., Hedlund, M., Long, P., Gramlich, M., Tura, K., Chu, P., Jacob, A., Garcia, A. (2014). IEEE Aerospace Conference, 3-7 March 2014, Big Sky, MT, U.S.A.

X-ray diffraction↗

Biomass Feedstock Flow Modeling at Exascale

Variable biomass feedstock handling in hoppers and screw conveyors can cause upstream failures and disrupt downstream conversion operations. Understanding how particle size, shape, and moisture content affect feedstock flowability is important for efficient biorefinery operation. We present the use of our open-source discrete element method (DEM) solver for predicting flows in large scale hoppers and assess its performance on state-of-the-art high performance computing platforms that use heterogenous computing architectures.

bioenergy↗

Mineral Dust Optical Properties for Remote Sensing and Global Modeling: A Review

Dust plays a key role in many Earth system processes and is ubiquitous in the Martian atmosphere. Various intensive field campaigns, laboratory analyses, space-based remote sensing missions, and global modeling efforts aim to characterize dust optical properties. This is a bountiful time for dust scientists, and yet the interpretation of retrievals and comparison to models remains complicated by various conflicting assumptions that are part of each algorithm. For example, the conversion of satellite radiance measurements into products like aerosol optical depth for model evaluation depends upon aerosol properties like particle size and shape that are often prescribed and not part of the retrieval. Conversely, the model calculation of aerosol optical depth often uses different assumptions. The goal of this review is to first document algorithmic assumptions by various satellite retrieval products and models, and identify where there is consistency and where there are differences. In general, the differences documented in this paper reflect uncertainties resulting from incomplete observational characterization of dust aerosols and limitations in our understanding. Second, we note what observations might reduce uncertainties in our knowledge and bring greater consistency to retrievals and models, allowing for a more rigorous and harmonious comparison. The lack of comprehensive and realistic shape models for dust is an outstanding issue, such that closure between forward modeling from particle refractive index, shape, and size and observed optical properties cannot be achieved. Limitations in the computational methods that must be applied to model scattering from complex shapes also makes accurate optical modeling for dust challenging. Field observations indicate the persistence of coarse and giant dust particles at higher altitudes and farther downwind from their source than previously expected. Remote sensing retrieval algorithms based on observations at visible wavelengths have limited sensitivity to these particles and generally do not consider them, although a recent product based on longwave radiances is encouraging. Current measurements of the refractive index of bulk dust and fundamental dust minerology components such as hematite vary widely, inhibiting attempts to represent the variability in dust optical properties and forcing, as expected from different major dust source regions on Earth that have varying mineralogical composition. Some remote sensing retrieval algorithms allow for limited refractive index variability in their inversion solutions through mixing with other fine mode aerosol models, or optimizing the single scattering albedo, but Earth system models surveyed for this paper assume a globally uniform, size-invariant refractive index. Although no Martian dust samples have yet been returned to Earth, remote sensing observations indicate that Martian dust is globally homogenous in composition, and a single spectral refractive index assumption has been widely adopted to represent Martian dust. The lack of comprehensive, statistically representative measurements of dust particle microphysical properties (size distribution, morphology, complex index of refraction spectra, internal structure heterogeneity), and the resulting optical properties, limits our ability to verify the fidelity of these assumptions. A chain of measurements is needed, ranging from characterizing individual dust mineralogy components (e.g., pure hematite and goethite) to in situ sampling of complex atmospheric aerosol mixtures. Such results could be applied to both remote sensing retrievals that characterize the optical properties of the total aerosol burden in the atmosphere from total radiance measurements, and to global models that represent the total aerosol burden in the atmosphere by building it up from the balance of individual aerosol sources and sinks.

Aeolian dust↗

Towards replacing physical testing of granular materials with a Topology-based Model

In the study of packed granular materials, the performance of a sample (e.g., the detonation of a high-energy explosive) often correlates to measurements of a fluid flowing through it. The “effective surface area,” the surface area accessible to the airflow, is typically measured using a permeametry apparatus that relates the flow conductance to the permeable surface area via the Carman-Kozeny equation. This equation allows calculating the flow rate of a fluid flowing through the granules packed in the sample for a given pressure drop. However, Carman-Kozeny makes inherent assumptions about tunnel shapes and flow paths that may not accurately hold in situations where the particles possess a wide distribution in shapes, sizes, and aspect ratios, as is true with many powdered systems of technological and commercial interest. To address this challenge, we replicate these measurements virtually on micro-CT images of the powdered material, introducing a new Pore Network Model based on the skeleton of the Morse-Smale complex. Pores are identified as basins of the complex, their incidence encodes adjacency, and the conductivity of the capillary between them is computed from the cross-section at their interface. We build and solve a resistive network to compute an approximate laminar fluid flow through the pore structure. Here, we provide two means of estimating flow-permeable surface area: (i) by direct computation of conductivity, and (ii) by identifying dead-ends in the flow coupled with isosurface extraction and the application of the Carman-Kozeny equation, with the aim of establishing consistency over a range of particle shapes, sizes, porosity levels, and void distribution patterns.

36 MATERIALS SCIENCE↗

Light scattering by size-shape distributions of randomly oriented axially symmetric particles of a size comparable to a wavelength

Rigorously light scattering by size-shape distributions of randomly oriented axially symmetric particles are calculated by the T-matrix method, as extended to randomly oriented scatterers. The computational scheme is described along with a newly developed convergence procedure that makes it possible to substantially reduce computer time and storage requirements. The elements of the Stokes scattering matrix for a power-law size distribution of randomly oriented moderately aspherical spheroids are shown to be much smoother than and differ substantially from those of equivalent monodisperse spheroids; averaging over orientations does not eliminate the necessity of averaging over particle sizes. The angular-scattering behavior of the ensembles of nonspherical particles is found to be significantly different from that of the equivalent polydisperse spheres.

Mishchenko, Michael I.↗

Shape, size, and distribution of magnetic particles in Bjurbole chondrules

Chondrules from the Bjurbole chondritic meteorite (L4) exhibit saturation remanence magnetization (SIRM) values which vary over three orders of magnitude. REM values (Natural Remanence Magnetization/SIRM) for Allende (C3V) and Chainpur (LL3) are less than 0.01 but in Bjurbole some chondrules were found to have REM values greater than 0.1 with several greater than 0.2. REM values greater than 0.1 are abnormal and cannot be acquired during weak field cooling. If exposure to a strong field (whatever the source) during the chondrules' history is responsible for the high REM values, was such history associated with a different processing which might have resulted in different shape, size, and distribution of metal particles compared to chondrules having REM values of less than 0.01? Furthermore, magnetic hysteresis results show a broad range of magnetic hardness and other intrinsic magnetic properties. These features must be related to (1) size and amount of metal; and (2) properties of, and amount of, tetrataenite in the chondrules (all chondrules thus far subjected to thermomagnetic analysis show the presence of tetrataenite). A scanning electron microscopy (SEM) study is underway to determine the relationship between the shape, size, and distribution of metal particles within individual chondrules and the magnetic properties of these chondrules. Results from the SEM study in conjunction with magnetic property data may also help to discern effects from possible lightning strikes in the nebula prior to incorporation of the chondrules into the parent body.

Nava, David F.↗

Model of Image Artifacts from Dust Particles

A mathematical model of image artifacts produced by dust particles on lenses has been derived. Machine-vision systems often have to work with camera lenses that become dusty during use. Dust particles on the front surface of a lens produce image artifacts that can potentially affect the performance of a machine-vision algorithm. The present model satisfies a need for a means of synthesizing dust image artifacts for testing machine-vision algorithms for robustness (or the lack thereof) in the presence of dust on lenses. A dust particle can absorb light or scatter light out of some pixels, thereby giving rise to a dark dust artifact. It can also scatter light into other pixels, thereby giving rise to a bright dust artifact. For the sake of simplicity, this model deals only with dark dust artifacts. The model effectively represents dark dust artifacts as an attenuation image consisting of an array of diffuse darkened spots centered at image locations corresponding to the locations of dust particles. The dust artifacts are computationally incorporated into a given test image by simply multiplying the brightness value of each pixel by a transmission factor that incorporates the factor of attenuation, by dust particles, of the light incident on that pixel. With respect to computation of the attenuation and transmission factors, the model is based on a first-order geometric (ray)-optics treatment of the shadows cast by dust particles on the image detector. In this model, the light collected by a pixel is deemed to be confined to a pair of cones defined by the location of the pixel s image in object space, the entrance pupil of the lens, and the location of the pixel in the image plane (see Figure 1). For simplicity, it is assumed that the size of a dust particle is somewhat less than the diameter, at the front surface of the lens, of any collection cone containing all or part of that dust particle. Under this assumption, the shape of any individual dust particle artifact is the shape (typically, circular) of the aperture, and the contribution of the particle to the attenuation factor for a given pixel is the fraction of the cross-sectional area of the collection cone occupied by the particle. Assuming that dust particles do not overlap, the net transmission factor for a given pixel is calculated as one minus the sum of attenuation factors contributed by all dust particles affecting that pixel. In a test, the model was used to synthesize attenuation images for random distributions of dust particles on the front surface of a lens at various relative aperture (F-number) settings. As shown in Figure 2, the attenuation images resembled dust artifacts in real test images recorded while the lens was aimed at a white target.

Willson, Reg↗

Determination of Phase Composition of Cobalt Nanoparticles Using {sup 59}Co Internal Field Nuclear Magnetic Resonance

It is well known that cobalt exhibits polymorphism, i.e., the co-existence of both the hcp and fcc phases. In particular, the method of synthesis and other thermodynamic conditions is known to play a crucial role in determining the particular phase of cobalt. In this work, we have compared the phase composition of the cobalt nanoparticles synthesized using two different solvents (water) and ethanol (Co@C). XRD measurements confirm the existence of fcc phase in commercial cobalt nanoparticles (Co@A), co-existence of fcc and hcp phases in Co@B, while the existence of the hcp phase in Co@C. We have studied these cobalt nanoparticles using {sup 59}Co internal field nuclear magnetic resonance (IFNMR) for verification of phase composition. Our studies reveal that the Co@A has fcc as a major phase with minor quantity hcp phase. Co@B exhibits approximately equal amount of fcc and hcp phase while Co@C exhibits hcp as a major phase with minor fcc phase. Our SEM micrograph studies confirm that the cobalt particles have spherical shape in the fcc phase. The cobalt particles exhibit both spherical and dendrite morphology confirming the co-existence of fcc and hcp phases, while the sample with pure hcp phase exhibits the dendrite morphology. Our studies also throw light on understanding the effect of solvent in the phase formation of the cobalt nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Numerical and experimental comparison of tracer particle and averaging techniques for particle velocities in a fluidized bed

Particle tracking methods using emitted radiation show potential for following motion in opaque systems such as granular materials. Leading examples are Positron Emission Particle Tracking (PEPT) and Radioactive Particle Tracking (RPT). The application of such techniques sometimes requires the use of tracer particles which differ in size, density and/or shape from the particles of interest. This study investigates the extent to which such differences affect the result of the study by using the open source MFIX-DEM software to model particle motion in the travelling fluidized bed experiments. The results are compared with previously reported experimental studies using both PEPT and RPT. Consistent numerical results were obtained for both PEPT and RPT tracer particles. In determining averaged velocities using such techniques, there is a choice to be made between averaging velocities of particles crossing a virtual plane over a period of time (the “face-average” approach) or those passing through a defined volume over time (the “volume-average” approach). The differences between results obtained with these two methods are shown to be significant in this case, for both computation and experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dust in the Mars atmosphere

The amount of dust suspended in the Martian atmosphere is highly variable with location and with time. The opacity of the sky is best known at the two Viking Lander sites, where visual, vertical-column optical depth never fell below a value of a few tenths during the 1.25 Mars years of observations and yet exceeded 2 to 3 during two great dust storms in 1977. Elsewhere on the planet, optical depths have been estimated from orbiter visible imaging of surface contrasts and from mapping of infrared emission from the surface and the overlying (dusty) atmosphere. In many cases these opacities (and thus dust amounts) may be uncertain by as much as a factor of two. Viking Lander observations of twilight indicate that the background dust haze is more or less uniformly mixed with altitude in the lower atmosphere. Observations from spacecraft indicate that there may be come seasonal variations to the height of these dust hazes, which sometimes extend above 30 km. (Ice haze layers may occur as high as 80 km.) The existing observations do not constrain the composition or the size distribution of the suspended dust particles very well. Remote sensing observations depend principally upon the product of the number of particles, the geometric cross-sections (and so particle size and shape), and the extinction efficiency of the particles (and so the particle composition), as integrated over the particle size distribution and along the line of sight. While the observed variation of dust opacity with wavelength constrains these quantities, it does not often permit the unique determination of the individual properties of the suspended dust. A size distribution having a cross-section weighted mean particle radius of 2.5 microns was deduced from a synthesis of the IR thermal emission spectra observed in the Southern Hemisphere by Mariner 9 during the 1971 global dust storm. Although the IR thermal emission is relatively insensitive to the sub-micron sized particles which tend to dominate visible opacity, this same size distribution was consistent with modeling of the sky brightness variation near the sun, as seen through the background haze above the Viking lander sites in the Northern Hemisphere.

Zurek, R. W.↗

Mixed-species charge and baryon balance functions studies with PYTHIA

Mixed species charge and baryon balance functions are computed based on proton-proton ( p p ) collisions simulated with the PYTHIA8 model. Simulations are performed with selected values of the collision energy s and the Monash tune and the ropes and shoving modes of PYTHIA8 to explore whether such measurements provide useful new information and constraints on mechanisms of particle production in p p collisions. Charge balance functions are studied based on mixed pairs of pions, kaons, and protons, whereas baryon balance functions are computed for mixed low mass strange and nonstrange baryons. Both charge and baryon balance functions of mixed particle pairs feature shapes and amplitudes that sensitively depend on the particle considered owing largely to the particle production mechanisms implemented in PYTHIA. The evolution of balance functions integrals with the longitudinal width of the acceptance are presented and one finds that sums of such integrals for a given reference particle obey expected sum rules for both charge and baryon balance functions. Additionally, both types of balance functions are found to evolve in shape and amplitude with increasing collision energy s and the PYTHIA tunes considered. Published by the American Physical Society 2024

Physics↗

Calorimetric Energies and Chemical Potentials of Metal Atoms in Catalytic Nanoparticles on Oxide and Carbon Supports: Improved Size Dependencies and Adhesion Energies

The chemical potential of metal atoms, μM, in supported metal nanoparticles is an important descriptor related to both the catalytic activity and the stability of the nanoparticles. Here, we derive an expression relating μM to the radius of the particle’s contact area with the support and the adhesion energy at the metal/support interface (E adh ) that assumes the particles have the shape of spherical caps but of arbitrary contact angle with the support (θ c ) and includes an empirical correction for the increase in metal surface energy and adhesion energy with decreasing radius of curvature. We then show that, at any assumed contact angle, we can simultaneously fit previously reported measurements of both calorimetric μ M (from heats of metal vapor adsorption during nanoparticle growth by vapor deposition) versus metal coverage data and the He + low-energy ion scattering (LEIS) intensities for the metal and/or support versus metal coverage (using our recently developed spherical cap model for quantitative LEIS intensities), to determine the particle size versus coverage and E adh . Only one choice of contact angle gives a pair of values for contact angle and E adh , which is consistent with the Young–Dupré equation for the equilibrium shape of a spherical particle. At this equilibrium shape, we then applied this spherical cap model (SCM) to reanalyze microcalorimetric metal chemical potentials and LEIS signals versus coverage data for nine metal/support combinations that were previously analyzed by assuming that the particles had the shape of hemispherical caps, i.e., with a contact angle of 90°. We show that this revised approach gives close agreement with the calorimetric and LEIS data; the best-fit contact angles vary from 64 to 84°, correcting the earlier assumption of 90°. Furthermore, these results provide significant accuracy improvements in particle size versus coverage, metal chemical potential versus size and coverage, metal/support adhesion energies and contact angles for Cu, Ag and Au on CeO 2 (111), Ni on MgO(100), Ag on Fe 3 O 4 (111) and TiO 2 (100), and Ag, Ni and Pd on Ni-supported graphene. This revised approach is much more broadly applicable than the earlier hemispherical cap model (HCM).

99 GENERAL AND MISCELLANEOUS↗

Structure and dynamics of hydrodynamically interacting finite-size Brownian particles in a spherical cavity: Spheres and cylinders

The structure and dynamics of confined suspensions of particles of arbitrary shape are of interest in multiple disciplines from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an immersed-boundary general geometry Ewald-like method to capture lubrication and long-range hydrodynamics and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction, and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than 10%, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion toward the walls, and a sub-diffusive regime-caused by crowding-in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.

36 MATERIALS SCIENCE↗