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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Tailoring oxides of copper-Cu{sub 2}O and CuO nanoparticles and evaluation of organic dyes degradation

We report a simple one-pot colloidal synthesis strategy tailoring cuprous or cupric nano-oxides in pure state. NaOH provided alkaline conditions (pH 12.5 -13) for nano-oxides formation, while its concentration regulated the oxidation state of the nano-oxides. The morphological, structural and optical properties of synthesized Cu{sub 2}O and CuO nanoparticles were studied by transmission electron microscopy (TEM), X-Ray diffraction (XRD) and UV-vis spectroscopy. Dye degradation capability of CuO and Cu2O nanoparticles was evaluated using four organic dyes - Malachite green, Methylene blue, Methyl orange and Methyl red. The results demonstrate effective degradation of all four dyes employing with almost comparable activity both Cu{sub 2}O and CuO nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Influence of substrate orientation on the structural properties of GaAs nanowires in MOCVD

In this study, the effect of substrate orientation on the structural properties of GaAs nanowires grown by a metal organic chemical vapor deposition has been investigated. Gold colloids were used as catalyst to initiate the growth of nanowiresby the vapour-liquid-solid (VLS) mechanism. From the field-emission scanning electron microscopy (FE-SEM), the growth of the nanowires were at an elevation angle of 90°, 60°, 65° and 35° with respect to the GaAs substrate for (111)B, (311)B, (110) and (100) orientations respectively. The preferential NW growth direction is always <111>B. High-resolution transmission electron microscope (HRTEM) micrograph showed the NWs that grew on the GaAs(111)B has more structural defects when compared to others. Energy dispersive X-ray analysis (EDX) indicated the presence of Au, Ga and As. The bigger diameter NWs dominates the (111)B substrate surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Emerging activity in bilayered dispersions with wake-mediated interactions

In a bilayered system of particles with wake-mediated interactions, the action-reaction symmetry for the effective forces between particles of different layers is broken. Under quite general conditions we show that, if the interaction nonreciprocity exceeds a certain threshold, this creates an active dispersion of self-propelled clusters of Brownian particles. The emerging activity promotes unusual melting scenarios and an enormous diffusivity in the dense fluid. Furthermore, our results are obtained by computer simulation and analytical theory and can be verified in experiments with colloidal dispersions and complex plasmas.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Optical shielding of nickel nanoparticle by a bubble: Optical limiting gets limited

We have demonstrated that in a nickel nanoparticle colloid, the optical limiting action reduces if a vapor bubble forms around the nanoparticle. The energy-dependent transmission and z-scan measurements on nickel nanoparticles in toluene show the onset of an additional process. At high fluence excitation, the particle becomes less visible to the later part of the incoming pulse due to the heat generated bubble formed around it. We have proposed a simple “particle-in-bubble” model which fits the optical limiting and z-scan curves quite well. Using this model, we have also estimated that the bubble radius increases at a rate of 4.5 m/s.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Monte Carlo simulation of cylinders with short-range attractions

Cylindrical or rod-like particles are promising materials for the applications of fillers in nanocomposite materials and additives to control rheological properties of colloidal suspensions. Recent advances in particle synthesis allows for cylinders to be manufactured with short-ranged attractions to study the gelation as a function of packing fraction, aspect ratio and attraction strength. In order to aid in the analysis of small-angle scattering experiments of rod-like particles, computer simulation methods were used to model these particles with specialized Monte Carlo algorithms and tabular superquadric potentials. The attractive interaction between neighboring rods increases with the amount of locally-accessible surface area, thus leading to patchy-like interactions. We characterize the clustering and percolation of cylinders as the attractive interaction increases from the homogenous fluid at relatively low attraction strength, for a variety of aspect ratios and packing fractions. Comparisons with the experimental scattering results are also presented, which are in agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Reversible to irreversible transitions for cyclically driven particles on periodic obstacle arrays

Here, we examine the collective dynamics of disks moving through a square array of obstacles under cyclic square wave driving. Below a critical density, we find that the system organizes into a reversible state in which the disks return to the same positions at the end of every drive cycle. Above this density, the dynamics are irreversible and the disks do not return to the same positions after each cycle. The critical density depends strongly on the angle θ between the driving direction and a symmetry axis of the obstacle array, with the highest critical densities appearing at commensurate angles such as θ = 0° and θ = 45° and the lowest critical densities falling at θ = arctan (0.618), the inverse of the golden ratio, where the flow is the most degenerate. As the density increases, the number of cycles required to reach a reversible state grows as a power law with an exponent near ν = 1.36, similar to what is found in periodically driven colloidal and superconducting vortex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning

Materials processing often occurs under extreme dynamic conditions leading to a multitude of unique structural environments. These structural environments generally occur at high temperatures and/or high pressures, often under non-equilibrium conditions, which results in drastic changes in the material's structure over time. Computational techniques, such as molecular dynamics simulations, can probe the atomic regime under these extreme conditions. However, characterizing the resulting diverse atomistic structures as a material undergoes extreme changes in its structure has proved challenging due to the inherently non-linear relationship between structures as large-scale changes occur. Here, we introduce SODAS++, a universal graph neural network framework, that can accurately and intuitively quantify the atomistic structural evolution corresponding to the transition between any two arbitrary phases. We showcase SODAS++ for both solid–solid and solid–liquid transitions for systems of increasing geometric and chemical complexity, such as colloidal systems, elemental Al, rutile and amorphous TiO 2 , and the non-stoichiometric ternary alloy Ag 26 Au 5 Cu 19 . Finally, we show that SODAS++ can accurately quantify all transitions in a physically interpretable manner, showcasing the power of unsupervised graph neural network encodings for capturing the complex and non-linear pathway, a material's structure takes as it evolves.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Small-angle scattering techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in structural inversion for complex systems, primarily due to the absence of closed-form expressions of scattering functions. To address these challenges, we present a machine learning framework based on the Kolmogorov–Arnold Network (KAN) for directly extracting real-space structural information from scattering spectra in reciprocal space. This model-independent, data-driven approach provides a versatile solution for analyzing intricate configurations in soft matter. By applying the KAN to lyotropic lamellar phases and colloidal suspensions—two representative soft matter systems—we demonstrate its ability to accurately and efficiently resolve structural collectivity and complexity. Here, our findings highlight the transformative potential of machine learning in enhancing the quantitative analysis of soft materials, paving the way for robust structural inversion across diverse systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Influence of laser-induced breakdown on the fragmentation of gold nanoparticles in water

The process of fragmentation of gold nanoparticles in water exposed to nanosecond IR laser radiation (1060 – 1070 nm) is studied. The behaviour of the size distribution and extinction spectrum of nanoparticles is investigated at different experimental parameters. The dependences of the size distribution maximum position and distribution width on the laser pulse duration and the corresponding characteristics of the laser plasma, arising on the nanoparticles, are analysed. The results are explained by the plasma influence on the laser radiation absorption by the colloidal solution. (interaction of laser radiation with matter)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Understanding shape entropy through local dense packing

Entropy drives the phase behavior of colloids ranging from dense suspensions of hard spheres or rods to dilute suspensions of hard spheres and depletants. Entropic ordering of anisotropic shapes into complex crystals, liquid crystals, and even quasicrystals was demonstrated recently in computer simulations and experiments. The ordering of shapes appears to arise from the emergence of directional entropic forces (DEFs) that align neighboring particles, but these forces have been neither rigorously defined nor quantified in generic systems. In this paper, we show quantitatively that shape drives the phase behavior of systems of anisotropic particles upon crowding through DEFs. We define DEFs in generic systems and compute them for several hard particle systems. We show they are on the order of a few times the thermal energy (k B T) at the onset of ordering, placing DEFs on par with traditional depletion, van der Waals, and other intrinsic interactions. In experimental systems with these other interactions, we provide direct quantitative evidence that entropic effects of shape also contribute to self-assembly. We use DEFs to draw a distinction between self-assembly and packing behavior. We show that the mechanism that generates directional entropic forces is the maximization of entropy by optimizing local particle packing. Finally, we show that this mechanism occurs in a wide class of systems and we treat, in a unified way, the entropy-driven phase behavior of arbitrary shapes, incorporating the well-known works of Kirkwood, Onsager, and Asakura and Oosawa.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microchemomechanical devices using DNA hybridization

Significance With simple DNA origami lever arms arranged in hinges and accordion structures, we amplify the nanometer displacements from DNA hairpin zippers to 4-μm motion, easily observable and quantified in real space and real time with conventional optical microscopy. Mechanically pulling a bead tethered on the accordion end, we measure high-energy recovery and retraction speeds up to 50 μm/s. On longer time scales, we have also opened and closed the hinges with light and heat. DNA nanotechnology, and particularly DNA origami, combined with colloids and emulsions can provide powerful architectures. The present study is a step toward activating such colloidal/cellular scale devices using DNA as a power source/fuel. We envision artificial active flagella, cilia, micropumps, and other cellular scale devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Geometric and topological entropies of sphere packing

Here, we present a statistical mechanical description of randomly packed spherical particles, where the average coordination number is treated as a macroscopic thermodynamic variable. The overall packing entropy is shown to have two contributions: geometric, reflecting statistical weights of individual configurations, and topological, which corresponds to the number of topologically distinct states. Both of them are computed in the thermodynamic limit for isostatic and weakly underconstrained packings in 2D and 3D. The theory generalizes concepts of granular and glassy configurational entropies for the case of nonjammed systems. It is directly applicable to sticky colloids and predicts an asymptotic phase behavior of sticky spheres in the limit of strong binding.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoparticle localization within chiral liquid crystal defect lines and nanoparticle interactions

Self-assembly of colloidal particles into predefined structures is a promising way to design inexpensive manmade materials with advanced macroscopic properties. Doping of nematic liquid crystals (LCs) with nanoparticles has a series of advantages in addressing these grand scientific and engineering challenges. It also provides a very rich soft matter platform for the discovery of unique condensed matter phases. The LC host naturally allows the realization of diverse anisotropic interparticle interactions, enriched by the spontaneous alignment of anisotropic particles due to the boundary conditions of the LC director. Here we demonstrate theoretically and experimentally that the ability of LC media to host topological defect lines can be used as a tool to probe the behavior of individual nanoparticles as well as effective interactions between them. LC defect lines irreversibly trap nanoparticles enabling controlled particle movement along the defect line with the use of a laser tweezer. Minimization of Landau–de Gennes free energy reveals a sensitivity of the ensuing effective nanoparticle interaction to the shape of the particle, surface anchoring strength, and temperature, which determine not only the strength of the interaction but also its repulsive or attractive character. Theoretical results are supported qualitatively by experimental observations. Furthermore, this work may pave the way toward designing controlled linear assemblies as well as one-dimensional crystals of nanoparticles such as gold nanorods or quantum dots with tunable interparticle spacing.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dynamic phases, clustering, and chain formation for driven disk systems in the presence of quenched disorder

In this paper, we numerically examine the dynamic phases and pattern formation of two-dimensional monodisperse repulsive disks driven over random quenched disorder. We show that there is a series of distinct dynamic regimes as a function of increasing drive, including a clogged or pile-up phase near depinning, a homogeneous disordered flow state, and a dynamically phase separated regime consisting of high-density crystalline regions surrounded by a low density of disordered disks. At the highest drives the disks arrange into one-dimensional moving chains. The phase separated regime has parallels with the phase separation observed in active matter systems, but arises from a distinct mechanism consisting of the combination of nonequilibrium fluctuations with density-dependent mobility. We discuss the pronounced differences between this system and previous studies of driven particles with longer-range repulsive interactions moving over random substrates, such as superconducting vortices or electron crystals, where dynamical phase separation and distinct one-dimensional moving chains are not observed. Finally, our results should be generic to a broad class of systems in which the particle-particle interactions are short ranged, such as sterically interacting colloids or Yukawa particles with strong screening driven over random pinning arrays, superconducting vortices in the limit of small penetration depths, or quasi-two-dimensional granular matter flowing over rough landscapes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Mass Changes the Diffusion Coefficient of Particles with Ligand-Receptor Contacts in the Overdamped Limit

Inertia does not generally affect the long-time diffusion of passive overdamped particles in fluids. Yet a model starting from the Langevin equation predicts a surprising property of particles coated with ligands that bind reversibly to surface receptors: heavy particles diffuse more slowly than light ones of the same size. We show this by simulation and by deriving an analytic formula for the mass-dependent diffusion coefficient in the overdamped limit. We estimate the magnitude of this effect for a range of biophysical ligand-receptor systems, and find it is potentially observable for tailored micronscale DNA-coated colloids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Bayesian estimations of orientation distribution functions from small-angle scattering enable direct prediction of mechanical stress in anisotropic materials

Properties of soft materials are influenced by their anisotropic structuring under nonequilibrium fields. Although anisotropic structure-property relationships have been extensively explored theoretically, comparison to experiments requires determination of the microstructural orientation probability distribution function (OPDF) of microstructural elements. Small angle scattering (SAS) measurements encode information about the OPDF, but tools to navigate this connection are incomplete. Here, we develop and validate an explicit framework to link arbitrary OPDFs to SAS measurements. Specifically, we propose, validate, and apply a method, maximum a posteriori scattering inference (MAPSI), whereby the OPDF may be obtained from SAS measurements using a Bayesian estimation method. Using this method, we obtain estimates of the full 3D OPDF for two model semidilute fd-virus (rodlike) dispersions at concentrations that are approximately equal to and twice the overlap concentration. From the OPDF, we calculate its second and fourth moments and compare these to predictions for a dilute suspension of rigid rods and to a recent theory for semidilute suspensions. Finally, we use both the theoretical and measured moments to calculate the stress, both for dilute and semidilute suspensions. These predictions are not only compared to each other, but also to measured values of the shear stress, and point to new insights into the behavior of suspensions of highly elongated particles in the transition between dilute and semidilute behavior. We also use this new framework to provide perspective on the connection between scalar parameterizations of scattering and the OPDF that have frequently been used in the past. Here, the new tools developed in this work provide an unprecedented path toward experimental validation of dynamical theories of rodlike colloids and polymers, and for measurement of nonequilibrium structures and stresses of other complex fluids and soft materials with SAS.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Application of small-angle neutron scattering to the study of forces between magnetically chained monodisperse ferrofluid emulsion droplets

The optical magnetic chaining technique (MCT) developed by Leal-Calderon, Bibette and co-workers in the 1990 s allows precise measurements of force profiles between droplets in monodisperse ferrofluid emulsions. However, the method lacks an in-situ determination of droplet size and therefore requires the combination of separately acquired measurements of droplet chain periodicity versus an applied magnetic field from optical Bragg scattering and droplet diameter inferred from dynamic light scattering (DLS) to recover surface force-distance profiles between the colloidal particles. Compound refractive lens (CRL) focussed small-angle scattering (SANS) MCT should result in more consistent measurements of droplet size (form factor measurements in the absence of field) and droplet chaining period (from structure factor peaks when the magnetic field is applied); and, with access to shorter length scales, extend force measurements to closer approaches than possible by optical measurements. We report on CRL-SANS measurements of monodisperse ferrofluid emulsion droplets aligned in straight chains by an applied field perpendicular to the incident beam direction. Analysis of the scattering from the closely spaced droplets required algorithms that carefully treated resolution and its effect on mean scattering vector magnitudes in order to determine droplet size and chain periods to sufficient accuracy. At lower applied fields scattering patterns indicate structural correlations transverse to the magnetic field direction due to the formation of intermediate structures in early chain growth.

Colloid↗
DOE OSTI2016

Nanomineralogy as a new dimension in understanding elusive geochemical processes in soils: The case of low-solubility-index elements

Nanomineralogical studies of mineral surface coatings in soils reveal insights into biogeochemical processes that heretofore were not known to exist. This is a new dimension in understanding past and present biogeochemical processes in soils, and in this study it is a way to better understand the behavior of low-solubility-index elements such as Al, Ti, and Zr. Soils were sampled from selected sites in Sudbury (Ontario, Canada) that have been affected by acidification and particulate matter emissions from base-metal smelters with subsequent remediation within the past century. These anthropogenic processes have affected an entire landscape, but are now recorded in assemblages of nano-size phases that can be only studied using a combination of focused ion beam technology (for sample preparation) and high-resolution analytical transmission electron microscopy (for phase identification). A first generation of clay minerals (pre-acidification phase), their partial replacement by nano-size hematite and amorphous silica (anthropogenic acidification), and a second generation of clay minerals (post-acidification, including soil remediation) are products of changes in soil biogeochemical processes during these natural and anthropogenic-induced weathering stages. Furthermore, complex assemblages of nanophases formed prior to the second generation of clay minerals depict underlying mechanisms for the mobilization and sequestration of the low-solubility-index elements Zr and Ti under acidic conditions. The occurrence of baddeleyite (ZrO 2 ), anatase (TiO 2 ), and the Magneli phases Ti 4 O 7 and Ti 5 O 9 (all present at the nanoscale) suggest an influx of nanocolloidal Zr and Ti oxides during weathering of smelter-derived particulate matter. Kelyshite {NaZr[Si 2 O 6 (OH)]}, authigenic zircon (ZrSiO 4 ), and kleberite [Fe 3+ Ti 6 O 11 (OH) 5 ] are most likely products of the sequestration of the Zr- and Ti-bearing nanocolloids.

58 GEOSCIENCES↗