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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mesoscale Frank–Kasper Crystal Structures from Dendron Assembly by Controlling Core Apex Interactions

Single-component polymeric materials open up a great potential for self-assembly into mesoscale complex crystal structures that are known as Frank-Kasper (FK) phases. Predicting the packing structures of the soft-matter spheres, however, remains a challenge even when the molecular design is precisely known. Here, we investigate the role of the molecules' enthalpic interaction in determining the low-symmetry crystal structures. To this end, we synthesize architecturally asymmetric dendrons by varying their apex functionalities and examine the packing structures of the second-generation (G2) dendritic wedges. Our work shows that weakening the hydrogen bonding of the dendron apex makes the particles softer and smaller, and leads to the formation of various FK structures at lower temperatures, including the new observation of a FK C14 phase in the cone-shaped dendron systems. As a consequence of the free energy balance between the particle's interfacial tension and the chain's stretching, various packing structures are mainly tuned by designing the hydrogen bonding interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structure, dynamics, and electrochemistry of choline chloride/ethylene glycol eutectic solvents at an electrode surface explored by molecular dynamics simulations

Choline chloride and ethylene glycol mixtures with 1:2, 1:4, and 1:6 molar ratios on the surfaces of graphite and gold electrodes were studied using classical molecular dynamics simulations. Both neutral and charged electrodes were considered. The liquid composition, solvation structure, molecular orientation, and dynamics at the electrode surface are significantly different from those of the bulk liquid. These properties strongly depend on the electrode material and charge density, whereas they are less sensitive to the overall solvent composition. The effect of the electrode on the composition, structure, and orientation of the liquid fades beyond ∼10 Å from the surface of the electrode. This distance corresponds to about two layers of the structured solvent, despite the fact that the layered structure extends to at least five layers or about 25 Å. However, the electrode influences solvent dynamics over a longer distance. The electrochemical properties of the eutectic solvent at both electrode surfaces were also studied. The simulations captured the experimental differential capacitance shapes for both electrode systems, although the magnitudes and exact shapes differ. The simulations further revealed that the solvent in the first solvation layer can both overscreen and underscreen the electrode charges depending on the electrode material and electrode potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Competition between roughness and strength for scale-dependent surfaces

Rocks famously have scale-dependent strength, yet the actual dependence is notoriously hard to measure or incorporate into any theoretical framework. Natural rough surfaces present an opportunity to solve the problem. Surfaces sliding in shear evolve as protrusions collide. These asperities can deform or break, thus creating a new surface shape. In particular, natural surfaces have roughness at all scales as well as scale-dependent strength. Based on a scaling analysis, we have previously suggested that the scale-dependent aspect ratio of steady-state surfaces should be proportional to the scale-dependent shear strain at yield. If true, scale-dependent strength could easily be inferred from natural surfaces. Thus, moving beyond the scaling argument to a rigorous treatment of scale-dependent strength for multiscale rough surfaces in shear is important. However, analytic frameworks for analyzing multiscale problems are challenging, as conventional continuum mechanics typically involves a single value for a material property across scales. Here, in this work, we build on the formalism of Persson (2001) that presents a method to compute contact area for rough surfaces with a prescribed topographic spectrum using a stochastic differential equation. The Persson formalism allows for plastic yield under normal loading of otherwise elastic materials and leaves open the possibility of scale-dependent yield stress. In this study, we pursue this route to develop a theory and numerical results for the yielding of a rough, elastoplastic surface with scale-dependent yield stress. Here, we examine surfaces for which the power spectrum of the topography 𝐶 and yield stress 𝑌 follow power laws as a function of scale 𝜆, such that 𝐶∼𝜆 −𝑚 and 𝑌∼𝜆 −𝑛 , respectively. In this formal treatment of the problem, we focus on surfaces in contact and the resulting yield and do not impose shear. Numerical solutions show that the deviation from the elastic scaling solution is bounded as expected by the prior 1D heuristic scaling argument that anticipates the Hurst exponent as 1−𝑛. We also show that the plasticity is expected to erode the contacts if 𝑚 is lower than 𝑛−3, which corresponds to a Hurst exponent lower than 1−𝑛/2. This result is rigorously sound for 2D, i.e., realistic surfaces, and quantitatively different than the prior scaling argument. The theory now permits a correspondingly quantitative approach to interpreting natural surfaces.

elasticity↗
DOE OSTI2024

Bond-length dependence of attosecond ionization delays in O 2 arising from electron correlation to a shape resonance

We experimentally and theoretically demonstrate that electron correlation can cause the bond-length sensitivity of a shape resonance to induce an unexpected vibrational state–dependent ionization delay in a nonresonant channel. This discovery was enabled by a high-resolution attosecond-interferometry experiment based on a 400-nm driving and dressing wavelength. The short-wavelength driver results in a 6.2–electron volt separation between harmonics, markedly reducing the spectral overlap in the measured interferogram. We demonstrate the promise of this method on O 2 , a system characterized by broad vibrational progressions and a dense photoelectron spectrum. We measure a 40-attosecond variation of the photoionization delays over the X 2 Π g vibrational progression. Multichannel calculations show that this variation originates from a strong bond-length dependence of the energetic position of a shape resonance in the b 4 Σ$^{-}_{g}$ channel, which translates to the observed effects through electron correlation. The unprecedented energy resolution and delay accuracies demonstrate the promise of visible-light–driven molecular attosecond interferometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Delamination buckling - Theory and experiment

A Rayleigh-Ritz analysis is presented to determine the load or strain at which delamination buckling will occur for a composite laminate containing a single delamination. This delamination is assumed to be elliptical in shape, with local axes of symmetry which may be at an angle relative to the global plate axes. The laminate is assumed to be sujected to global loading which transforms to a loading with a relatively small shear component when taken about the local axes of the elliptical delamination. Special cases of this type of loading include uniaxial and biaxial compression. Possible bending-stretching coupling behavior of the delaminated region and the effect of Poisson's ratio mismatch between the delaminated and base region are investigated. Analytical predictions for delamination buckling loads are shown to correlate well with experimental results for a number of different geometries.

Davidson, B. D.↗
NASA NTRS1995

Nozzle Thrust Optimization While Reducing Jet Noise

A Bluebell nozzle design concept is proposed for jet noise reduction with minimal thrust loss or even thrust augmentation. A Bluebell nozzle has a sinusoidal lip line edge (chevrons) and a sinusoidal cross section shape with linear amplitude increasing downstream in the divergent nozzle part (corrugations). The experimental tests of several Bluebell nozzle designs have shown nose reduction relative to a convergent-divergent round nozzle with design exhaust number M(e) = 1.5. The best design provides an acoustic benefit near 4dB with about 1 percent thrust augmentation. For subsonic flow ((M(e)= 0.6)), the tests indicated that the present method for design of Bluebell nozzles gives less acoustic benefit and in most cases jet noise increased. The proposed designs incorporate analytical theory and 2D and 3D numerical simulations. Full Navier-Stokes and Euler solvers were utilized. Boundary layer effects were used. Several different designs were accounted for in the Euler applications.

Seiner, J. M.↗
DOE OSTI2025

Graph-based design of irregular metamaterials

In the field of metamaterial research, random structures offer a novel and less conventional approach compared to traditional periodic designs. Designing random metamaterials is challenging when it comes to ensuring intercon- nectivity, which is essential for manufacturability. This study introduces an innovative framework for generating random metamaterials using graph al- gorithms, ensuring connectivity and adaptability across various base shapes, including cylinders, triangles, pyramids, and cubes. By employing graph algorithms, our framework enhances the intuitiveness and efficiency of de- sign representation and manipulation, streamlining the design process. The framework generates families of designs that exhibit a wide range of prop- erty magnitudes that can be adjusted intuitively by modifying the input parameters. The rapid design process allows many designs to be generated, offering the user a multitude of solutions around the target property range. The designs can be effectively implemented in various fields and subjected to diverse analytical studies, including static, dynamic, and eigenfrequency assessments. We illustrate computational results for two key properties (stiff- ness and acoustic impedance), showcasing the method’s effectiveness through examples ranging from rod-based to cube-based designs. Here, the framework not only advances metamaterial research but also creates new opportunities for innovation in fields requiring customized material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hyperdiffusion of dust particles in a turbulent tokamak plasma

In this work, the effect of plasma turbulence on the trajectories of dust particles is investigated for the first time. The dynamics of dust particles is computed using the ad hoc developed Dust Injection Simulator code, using a 3D turbulent plasma background computed with the TOKAM3X code. As a result, the evolution of the particle trajectories is governed by the ion drag force, and the shape of the trajectory is set by the Stokes number St∝a d /n 0 , with a d the dust radius and n 0 the density at the separatrix. The plasma turbulence is observed to scatter the dust particles, exhibiting a hyperdiffusive regime in all cases. The amplitude of the turbulent spread of the trajectories Δr 2 is shown to depend on the ratio Ku/St, with Ku∝u rms the Kubo number and urms the fluctuation level of the plasma flow. These results are compared with a simple analytical model, predicting Δr 2 ∝(Ku/St) 2 t 3 , or Δr 2 ∝(u rms n 0 /a d ) 2 t 3 . As the dust is heated by the plasma fluxes, thermionic emission sets the dust charge, originally negative, to slightly positive values. This results in a substantial reduction of the ion drag force through the suppression of its Coulomb scattering component. The dust grain inertia is then no longer negligible and drives the transition from a hyperdiffusive regime toward a ballistic one.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

Autocorrelation and regularization in digital images. I - Basic theory

Spatial structure occurs in remotely sensed images when the imaged scenes contain discrete objects that are identifiable in that their spectral properties are more homogeneous within than between them and other scene elements. The spatial structure introduced is manifest in statistical measures such as the autocovariance function and variogram associated with the scene, and it is possible to formulate these measures explicitly for scenes composed of simple objects of regular shapes. Digital images result from sensing scenes by an instrument with an associated point spread function (PSF). Since there is averaging over the PSF, the effect, termed regularization, induced in the image data by the instrument will influence the observable autocovariance and variogram functions of the image data. It is shown how the autocovariance or variogram of an image is a composition of the underlying scene covariance convolved with an overlap function, which is itself a convolution of the PSF. The functional form of this relationship provides an analytic basis for scene inference and eventual inversion of scene model parameters from image data.

Jupp, David L. B.↗
NASA NTRS1990

Free-vibration analysis of three-dimensional solids by BEM

This paper discusses the calculation of natural frequencies and mode shapes of three-dimensional solids, using the boundary element method. The metod developed is based on the use of particular integrals of the elastic equilibrium equations, and employs only real arithmetic. It represents an extension to three dimensions of work previously carried out for two-dimensional problems by Ahmad and Banerjee (1986) and Nardini and Brebbia (1982). The method has been incorporated, for multiregion analysis, in the BEST3D (Boundary Element Solution Technology, Three-Dimensional) computer program. Results of the boundary element calculations are compared with analytical, finite element, and experimental results.

Wilson, R. B.↗
NASA NTRS1996

A Computational and Experimental Study of Nonlinear Aspects of Induced Drag

Despite the 80-year history of classical wing theory, considerable research has recently been directed toward planform and wake effects on induced drag. Nonlinear interactions between the trailing wake and the wing offer the possibility of reducing drag. The nonlinear effect of compressibility on induced drag characteristics may also influence wing design. This thesis deals with the prediction of these nonlinear aspects of induced drag and ways to exploit them. A potential benefit of only a few percent of the drag represents a large fuel savings for the world's commercial transport fleet. Computational methods must be applied carefully to obtain accurate induced drag predictions. Trefftz-plane drag integration is far more reliable than surface pressure integration, but is very sensitive to the accuracy of the force-free wake model. The practical use of Trefftz plane drag integration was extended to transonic flow with the Tranair full-potential code. The induced drag characteristics of a typical transport wing were studied with Tranair, a full-potential method, and A502, a high-order linear panel method to investigate changes in lift distribution and span efficiency due to compressibility. Modeling the force-free wake is a nonlinear problem, even when the flow governing equation is linear. A novel method was developed for computing the force-free wake shape. This hybrid wake-relaxation scheme couples the well-behaved nature of the discrete vortex wake with viscous-core modeling and the high-accuracy velocity prediction of the high-order panel method. The hybrid scheme produced converged wake shapes that allowed accurate Trefftz-plane integration. An unusual split-tip wing concept was studied for exploiting nonlinear wake interaction to reduced induced drag. This design exhibits significant nonlinear interactions between the wing and wake that produced a 12% reduction in induced drag compared to an equivalent elliptical wing at a lift coefficient of 0.7. The performance of the split-tip wing was also investigated by wing tunnel experiments. Induced drag was determined from force measurements by subtracting the estimated viscous drag, and from an analytical drag-decomposition method using a wake survey. The experimental results confirm the computational prediction.

Smith, Stephen C.↗
NASA NTRS2005

The Influence of Dynamic Contact Angle on Wetting Dynamics

When surface tension forces dominate, and regardless of whether the situation is static or dynamic, the contact angle (the angle the interface between two immiscible fluids makes when it contacts a solid) is the key parameter that determines the shape of a fluid-fluid interface. The static contact angle is easy to measure and implement in models predicting static capillary surface shapes and such associated quantities as pressure drops. By contrast, when the interface moves relative to the solid (as in dynamic wetting processes) the dynamic contact angle is not identified unambiguously because it depends on the geometry of the system Consequently, its determination becomes problematic and measurements in one geometry cannot be applied in another for prediction purposes. However, knowing how to measure and use the dynamic contact angle is crucial to determine such dynamics as a microsystem throughput reliably. In this talk we will present experimental and analytical efforts aimed at resolving modeling issues present in dynamic wetting. We will review experiments that show the inadequacy of the usual hydrodynamic model when a fluid-fluid meniscus moves over a solid surface such as the wall of a small tube or duct. We will then present analytical results that show how to parametrize these problems in a predictive manner. We will illustrate these ideas by showing how to implement the method in numerical fluid mechanical calculations.

Rame, Enrique↗
NASA NTRS2007

Simple and Efficient Numerical Evaluation of Near-Hypersingular Integrals

Recently, significant progress has been made in the handling of singular and nearly-singular potential integrals that commonly arise in the Boundary Element Method (BEM). To facilitate object-oriented programming and handling of higher order basis functions, cancellation techniques are favored over techniques involving singularity subtraction. However, gradients of the Newton-type potentials, which produce hypersingular kernels, are also frequently required in BEM formulations. As is the case with the potentials, treatment of the near-hypersingular integrals has proven more challenging than treating the limiting case in which the observation point approaches the surface. Historically, numerical evaluation of these near-hypersingularities has often involved a two-step procedure: a singularity subtraction to reduce the order of the singularity, followed by a boundary contour integral evaluation of the extracted part. Since this evaluation necessarily links basis function, Green s function, and the integration domain (element shape), the approach ill fits object-oriented programming concepts. Thus, there is a need for cancellation-type techniques for efficient numerical evaluation of the gradient of the potential. Progress in the development of efficient cancellation-type procedures for the gradient potentials was recently presented. To the extent possible, a change of variables is chosen such that the Jacobian of the transformation cancels the singularity. However, since the gradient kernel involves singularities of different orders, we also require that the transformation leaves remaining terms that are analytic. The terms "normal" and "tangential" are used herein with reference to the source element. Also, since computational formulations often involve the numerical evaluation of both potentials and their gradients, it is highly desirable that a single integration procedure efficiently handles both.

Fink, Patrick W.↗
DOE OSTI2021

Ribbon Wrinkling Origin and Its Effect on Tape-Wound Core Shape

Improved understanding of advanced manufacturing techniques is needed to fabricate next- generation soft magnetic tape-wound cores. These utilize metal amorphous nano-composites (MANCs) in the form of long thin ribbons. MANCs exhibit attractive soft magnetic properties for use in high frequency and high power density magnetic components. Of particular interest here, the permeability and hysteresis of MANC ribbons can be tuned in a strain annealing process. An unexpected consequence is that wider ribbons develop longitudinal wrinkle patterns. This can substantially reduce the tape-wound core stacking factor. However, when winding a wrinkled ribbon into a toroidal core, the wrinkles can completely flatten, or crinkle. By this phenomenon, the stacking factor can be recovered. To understand the crinkling effect we have developed analytical and finite element analysis (FEA) models. Experiments with known boundary conditions demonstrate the transition from wrinkled to crinkled versus winding curvature. The models utilize an elastic modulus measured via ribbon tensile testing and a ribbon thickness value measurement made by profilometry. The analytical model provides insight into the crinkling effect but cannot explain the length of the transition region from wrinkling to crinkling. With FEA, we successfully predict the transition region and depending on wrinkling amplitude can determine when a ribbon will wind into a useable core. Such mechanics-based insight provides critical feedback for allowable processing parameters in the strain annealing process.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Water-Soluble Copper(I) Hydroxide Catalyst and Its Formation in Ligand-Free Suzuki–Miyaura Cross-Coupling Reactions

Copper has emerged as an alternative metal for metal-catalyzed cross-coupling reactions due to its low cost, readily availability, and low toxicity. Here this article reports a water-soluble active molecular catalyst and its formation in the ligand-free Suzuki–Miyaura (SM) cross-coupling reactions with copper iodide as the precatalyst in aqueous solutions. The SM coupling is homogeneous in nature, and the molecular catalyst is Cu(OH) in its singlet electronic state as identified by experimental and computational UV–vis absorption spectroscopy. The Cu(OH) catalyst is generated through the leaching of oval-shaped Cu 2 O nanoparticles, which are characterized with X-ray Auger electron spectroscopy, X-ray absorption spectroscopy, and transmission electron microscopy. The soluble Cu(OH) species is stable for at least 4 weeks under ambient conditions.

cross-coupling↗
DOE OSTI2022

Complex pH-Dependent Interactions between Weak Polyelectrolyte Block Copolymer Micelles and Molecular Fluorophores

Amphiphilic block copolymers with weak polyelectrolyte blocks can assemble stimulus-responsive nanostructures and interfaces. Applications of these materials in drug delivery, biomimetics, and sensing largely rely on the well-understood swelling of polyelectrolyte chains upon deprotonation, often induced by changes in pH or ionic strength. This deprotonation can also tune interfacial interactions between the polyelectrolyte blocks and surrounding solution, an effect which is less studied than morphological swelling of polyelectrolytes but can be just as critical for intended function. Here, we investigate whether the pH-driven morphological response of polyelectrolyte-bearing nanostructures also affects the interactions of these nanostructures with molecules in solution, using micelles of a short-chain polybutadiene-block-poly(acrylic acid) (pBd–pAA) as a model system. Here we introduce a Förster resonance energy transfer (FRET) approach to probe interactions between micelles and fluorescent molecular solutes as a function of solution pH. As expected, the pAA corona of these pBd–pAA micelles increases in thickness monotonically as a function of pH. However, FRET efficiency, which provides a metric of the spatial proximity of fluorescently labeled micelles and freely diffusing fluorophores, exhibits complex nonmonotonic behavior as a function of pH, indicating that the average separation of micelles and acceptor fluorophores is not strictly correlated with micelle swelling. Dialysis experiments quantify the affinity of fluorophores for micelles as a function of pH, confirming that changes in FRET are driven almost entirely by the pH-dependent affinity of the pAA block for the investigated molecular fluorophores, not simply by a shape change of the pAA corona. This study provides key insights into the interfacial interactions between weak-polyelectrolyte-bearing nanostructures and molecular solutes, of importance for the development of their stimulus-responsive applications.

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

Volumetric additive manufacturing of shape memory polymers

Shape memory polymers (SMPs) capable of recovering from a deformed state through heating were 3D printed using volumetric additive manufacturing, which enabled the layerless, single-step fabrication of self-standing tripod and actuating gripper structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanical reticulation of polymeric-based closed cell foams

Polymeric based closed cell foams, such as shape memory polymer foams, contain bubbles. Making these bubbles continuous is called reticulation. Disclosed are embodiments of a device and method to controllably reticulate polymer-based closed cell foams by puncturing the membranes of these polymer-based closed cell foams.

36 MATERIALS SCIENCE↗