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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Split-pulse X-ray photon correlation spectroscopy with seeded X-rays from X-ray laser to study atomic-level dynamics

Abstract With their brilliance and temporal structure, X-ray free-electron laser can unveil atomic-scale details of ultrafast phenomena. Recent progress in split-and-delay optics (SDO), which produces two X-ray pulses with time-delays, offers bright prospects for observing dynamics at the atomic-scale. However, their insufficient pulse energy has limited its application either to phenomena with longer correlation length or to measurement with a fixed delay-time. Here we show that the combination of the SDO and self-seeding of X-rays increases the pulse energy and makes it possible to observe the atomic-scale dynamics in a timescale of picoseconds. We show that the speckle contrast in scattering from water depends on the delay-time as expected. Our results demonstrate the capability of measurement using the SDO with seeded X-rays for resolving the dynamics in temporal and spatial scales that are not accessible by other techniques, opening opportunities for studying the atomic-level dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The role of momentum transfer during incoherent neutron scattering is explained by the energy landscape model

Significance Quasielastic neutron scattering (QENS) has been used for > 40 y to study complex systems. Fascinating questions remain. The neutron has to be a de Broglie wave packet to obtain dynamics information on biological systems. During its interaction with a proton in a protein, the wave packet puts pressure on the proton and its environment. The protein acts like an ideal spring and by Hooke’s law transiently stores the energy produced by the pressure. On leaving, the wave packet regains essentially the full energy. However, during the passage, fluctuations in the sample change the neutron energy slightly and broaden the energy spectrum. The results call for a reexamination of the theory of quasielastic neutron scattering from complex systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Simulation of Electron-Proton Scattering Events by a Feature-Augmented and Transformed Generative Adversarial Network (FAT-GAN)

We apply generative adversarial network (GAN) technology to build an event generator that simulates particle production in electron-proton scattering that is free of theoretical assumptions about underlying particle dynamics. The difficulty of efficiently training a GAN event simulator lies in learning the complicated patterns of the distributions of the particles physical properties. We develop a GAN that selects a set of transformed features from particle momenta that can be generated easily by the generator, and uses these to produce a set of augmented features that improve the sensitivity of the discriminator. The new Feature-Augmented and Transformed GAN (FAT-GAN) is able to faithfully reproduce the distribution of final state electron momenta in inclusive electron scattering, without the need for input derived from domain-based theoretical assumptions. The developed technology can play a significant role in boosting the science of existing and future accelerator facilities, such as the Electron-Ion Collider.

Alanazi, Yasir↗
DOE OSTI2022

On extraction of twist-two Compton form factors from DVCS observables through harmonic analysis

We investigate the exercise of locally extracting the real and imaginary parts of the four twist-2 Compton form factors (CFFs) {$\mathcal{H,E,\tilde H,\tilde E}$} which arise in the deeply virtual Compton scattering (DVCS) process e + p → e + p + y. Neglecting dynamical higher-twist contributions, we find that there are a sufficient number of DVCS observables and degrees of freedom to extract all 8 leading quantities model-independently, exploiting the azimuthal dependence of the absolute cross sections across all possible beam and target polarizations at a common kinematical point in {Q, t,x b , y}. As an example, for typical JLab lab-frame kinematics, we simplify the reduced DVCS observables to their dominant terms, providing a sufficient number of equations for local determination of the twist-2 CFFs. We demonstrate the feasibility using harmonic fitting to both cross sections and beam spin asymmetries with both real and pseudo-data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Microstructure development and texture evolution of aluminum multi-port extrusion tube during the porthole die extrusion

Aluminum multi-port extrusion tube is processed by the porthole die extrusion and the internal tube walls are welded through the solid state metallurgical bonding. In order to observe the development of grains and their orientations under severe plastic deformation and solid state welding, the extrusion butt together with the die is quenched immediately after extrusion to preserve the grain structure in the processing. The forming histories of selected material points are obtained by analyzing the optical microscopy graph. The evolution of the microstructure along the forming path is characterized by electro backscattered diffraction. It is found that geometrical dynamic recrystallization happens in the process. Grains are elongated, scattered at the transition zone and shear intensive zone, and then pinched off when they are pushed out from the die orifice. The shear-type orientations are predominant at the surface layer on the longitudinal section of the tube web and have penetrated into the intermediate layer. The rolling-type orientations are formed at the central layer. Texture gradient through the thickness of the tube web is observed. And cube orientated grains are found at the seam weld region. - Highlights: •Microstructure of extrusion butt is preserved after the micro scale porthole die extrusion. •Grain morphology history along forming path is investigated. •Texture evolutions on three material flows are present. •Texture gradient exists on the longitudinal section of the internal wall of profile. •Rolling-type and cube textures are found at the solid state welding region.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of the Amorphous and Interphase Influence of Comononomer Loading on Polymer Properties toward Forwarding Bioadvantaged Copolyamides

In this paper we present an approach for selectively modifying the properties of semicrystalline polymers by introducing “bioadvantaged” counits. With this approach, the unique functionality of biomass can be leveraged to tailor the properties of the amorphous phase of semicrystalline polymers with minimal impact on crystallinity and thermomechanical properties. As a model case, PA 6,6 copolyamides were produced using the bioadvantaged monomer trans-3-hexenedioic acid (t3HDA). The analogous structure of t3HDA to adipic acid, a PA 6,6 monomer, allows for seamless integration. Screening over the entire composition range identified the t3HDA loading (20 mol%) beyond which properties deviate appreciably from Nylon 6,6. Once identified, copolyamides of suitable compositions were upgraded to commercial quality and fully characterized to assess the influence of counit loading and polymer structure on thermal and mechanical properties. Samples were characterized using gel permeation chromatography (GPC), proton nuclear magnetic resonance spectroscopy (1H NMR), heteronuclear single quantum coherence spectroscopy (HSQC), wide-angle X-ray scattering (WAXS), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), dynamic mechanical analysis (DMA), tensile testing, flexural testing, and water absorption testing. t3HDA units were shown to hydrate during the harsh polycondensation to 3-hydroxyhexanedioic acid (3HHDA) and fully incorporate into the polymer backbone. Loading levels up to 20% were shown to have comparable thermal and mechanical properties in the dry state, yet moisture absorption—a known method for improving the toughness, yield strain, and elongation of polyamides—was enhanced by over 100% at 20% loading. This case study on bioadvantaged copolymers elucidates the governing structure-function principles that can be leveraged to forward value-added renewable polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In-Operando Study of Shape Retention and Microstructure Development in a Hydrolyzing Sol–Gel Ink during 3D-Printing

3D printing of amorphous and crystalline ceramics is of paramount importance for the fabrication of a wide range of devices with applications across different technology fields. Printed ceramics are remarkably enabled by the sol-gel synthesis method in conjunction with continuous filament direct ink writing. During printing, multiple processes contribute to the evolution of inks including shape retention, chemical conversion, solidification, and microstructure formation. Traditionally, depending on the ink composition and printing environment, several mechanisms have been associated with the shape retention and solidification of 3D printed structures: gelation, rapid solvent evaporation, energy-driven phase transformation, and chemical-driven phase transformation. Understanding the fundamental differences between these mechanisms becomes key since they strongly influence the spatiotemporal evolution of the materials, as the out-of-equilibrium processes inherent to the extrusion, relaxation, and solidification of printed materials have significant effects on the materials properties. Herein, we investigate the shape retention mechanism and the hydrolysis-induced material conversion and microstructure formation during the 3D printing of a water reactive sol-gel ink that transforms into titanium dioxide-based ceramic. This study aims at identifying characteristic mechanisms associated with the material transformation, establishing connections between the microstructure development and the timescales associated with solidification under operando 3D-printing conditions. The investigation of this material's out-of-equilibrium pathways under processing conditions is enabled by time-resolved coherent X-ray scattering, providing simultaneous access to temporospatially resolved microstructural and dynamics information. Furthermore, we explore X-ray speckle tracking as a tool to resolve deformations of the microstructure in a printed filament associated with the deposition of consecutive filaments. Through this work, we aim at providing a fundamental understanding of the relationships behind these transformative processes in 3D printing and their timescales as the basis for achieving unprecedented control over printed materials microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Biobased Semi-Interpenetrating Polymer Networks of Poly(ε-caprolactone) and Epoxidized Soybean Oil with Nanoscale Morphology, Shape-Memory Effect, and Biocompatibility

Creating biobased polymer blends with outstanding properties, nanoscale morphology, shape-memory capability, and biocompatibility is very crucial and requires a fundamental understanding of the phase behavior, macromolecular structure, and biological compatibility of the polymer blends with living cells. It is very critical to understand the complex relationships among the polymer structure, morphology, and performance of multifunctional smart materials under conditions that they are likely to encounter during use, particularly in biomedical applications. Biobased semi-interpenetrating polymer networks of poly(ε-caprolactone) and epoxidized soybean oil with nanoscale morphology have been successfully synthesized via in situ cationic polymerization and compatibilization in a homogeneous solution. Varies analytical and characterization techniques, such as Fourier transform infrared spectroscopy, differential scanning calorimetry, dynamic mechanical analysis, transmission electron microscopy, X-ray scattering, cell toxicity, and shape-memory effects (SMEs), have been employed to understand the structure–properties relationship of these smart, biobased nanostructured polymer blends. The synthesized nano blends were nontoxic or biocompatible and supported attachment of human vein endothelial cells, showing their potential use in biomedical applications. The current versatile, low-cost strategy for synthesizing the nanoscale morphology of semi-interpenetrating polymer networks with SMEs and biocompatibility should be widely applicable for polymer systems. This study is also considered as a continuation to our efforts in the area of biobased polymers to develop innovative technologies to transform natural resources into smart multifunctional materials for a wide range of applications, including coatings, adhesives, and medical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effect of in Vivo Deuteration on Structure of Switchgrass Lignin

Biomass deuteration is an effective engineering method that can be used to provide key insights into understanding of biomass recalcitrance and the complex biomass conversion process. In this study, production of deuterated switchgrass was accomplished by growing the plants in 50% D 2 O under hydroponic conditions in a perfusion chamber. Cellulolytic enzyme lignin was isolated from deuterated switchgrass, characterized by Fourier transform infrared (FTIR), gel permeation chromatography (GPC), and nuclear magnetic resonance (NMR) and compared with its protiated control sample to determine the effect of in vivo deuteration on the chemical structure of lignin. FTIR results showed that D 2 O can be taken up by the roots and transported to the leaves, and deuterium was subsequently incorporated into hydroxyl and alkyl groups in the plant and its lignin through photosynthesis. According to GPC results, deuterated lignin had slightly higher molecular weight, presumably due to isotope effects. 31 P and heteronuclear single quantum coherence (HSQC) NMR results revealed that lignin in the deuterated biomass preserved its native physicochemical characteristics. Finally, the conserved characteristics of the deuterated lignin show its great potential applications for structural and dynamic studies of lignocellulose by techniques such as neutron scattering.

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

Asymmetric rotations slow down diffusion under confinement

Translation and rotation are the two most fundamental forms of diffusion, yet their coupling mechanism is not clear, especially under confinement. Here, we provided evidence of the coupling between rotation and translation using a substituted benzene molecule as an example. A counterintuitive behavior was observed where the movement of the smaller molecule with an asymmetric shape was unexpectedly slower than the larger one with a symmetric shape in confined channels of zeolite. We showed that this diffusion behavior was caused by the presence of the specific and selective interaction of the asymmetric guest with the pores, which increased the local restricted residence time, thus inhibiting the translation under confinement, as further confirmed by dynamic breakthrough curves, uptake measurements, quasi-elastic neutron scattering, and 2 H solid-state NMR techniques. Our work correlated asymmetric rotation and diffusion under a confined environment, which enriched our understanding of the coupling between rotation and translation and could shed light on a fundamental understanding of the diffusion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Liquid-like thermal conduction in intercalated layered crystalline solids

As a generic property, all substances transfer heat through microscopic collisions of constituent particles. A solid conducts heat through both transverse and longitudinal acoustic phonons, but a liquid employs only longitudinal vibrations. As a result, a solid is usually thermally more conductive than a liquid. In canonical viewpoints, such a difference also serves as the dynamic signature distinguishing a solid from a liquid. Here in this work, we report liquid-like thermal conduction observed in the crystalline AgCrSe 2 . The transverse acoustic phonons are completely suppressed by the ultrafast dynamic disorder while the longitudinal acoustic phonons are strongly scattered but survive, and are thus responsible for the intrinsically ultralow thermal conductivity. This scenario is applicable to a wide variety of layered compounds with heavy intercalants in the van der Waals gaps, manifesting a broad implication on suppressing thermal conduction. Finally, these microscopic insights might reshape the fundamental understanding on thermal transport properties of matter and open up a general opportunity to optimize performances of thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Hydrogen mobility in the lightest reversible metal hydride, LiBeH 3

Lithium-beryllium metal hydrides, which are structurally related to their parent compound, BeH 2 , offer the highest hydrogen storage capacity by weight among the metal hydrides (15.93 wt. % of hydrogen for LiBeH 3 ). Challenging synthesis protocols have precluded conclusive determination of their crystallographic structure to date, but here we analyze directly the hydrogen hopping mechanisms in BeH 2 and LiBeH 3 using quasielastic neutron scattering, which is especially sensitive to single-particle dynamics of hydrogen. We find that, unlike its parent compound BeH 2 , lithium-beryllium hydride LiBeH 3 exhibits a sharp increase in hydrogen mobility above 265 K, so dramatic that it can be viewed as melting of hydrogen sublattice. We perform comparative analysis of hydrogen jump mechanisms observed in BeH 2 and LiBeH 3 over a broad temperature range. As microscopic diffusivity of hydrogen is directly related to its macroscopic kinetics, a transition in LiBeH 3 so close to ambient temperature may offer a straightforward and effective mechanism to influence hydrogen uptake and release in this very lightweight hydrogen storage compound.

25 ENERGY STORAGE↗
DOE OSTI2023

Nanocluster superstructures assembled via surface ligand switching at high temperature

Superstructures with nanoscale building blocks, when coupled with precise control of the constituent units, open opportunities in rationally designing and manufacturing desired functional materials. Yet, synthetic strategies for the large-scale production of superstructures are scarce. We report a scalable and generalized approach to synthesizing superstructures assembled from atomically precise Ce24O28(OH)8 and other rare-earth metal-oxide nanoclusters alongside a detailed description of the self-assembly mechanism. Combining operando small-angle X-ray scattering, ex situ molecular and structural characterizations, and molecular dynamics simulations indicates that a high-temperature ligand-switching mechanism, from oleate to benzoate, governs the formation of the nanocluster assembly. The chemical tuning of surface ligands controls superstructure disassembly and reassembly, and furthermore, enables the synthesis of multicomponent superstructures. Here, this synthetic approach, and the accurate mechanistic understanding, are promising for the preparation of superstructures for use in electronics, plasmonics, magnetics and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A new strategy to engineer polymer bulk heterojunction solar cells with thick active layers via self-assembly of the tertiary columnar phase

Here, we report that the addition of a non-photoactive tertiary polymer phase in the binary bulk heterojunction (BHJ) polymer solar cell leads to a self-assembled columnar nanostructure, enhancing the charge mobilities and photovoltaic efficiency with surprisingly increased optimal active blend thicknesses over 300 nm, 3–4 times larger than that of the binary counterpart. Using the prototypical poly(3-hexylthiophene) (P3HT):fullerene blend as a model BHJ system, we discover that the inert poly(methyl methacrylate) (PMMA) added in the binary BHJ blend self-assembles into vertical columns, which not only template the phase segregation of electron acceptor fullerenes but also induce the out-of-plane rotation of the edge-on-orientated crystalline P3HT phase. Using complementary interrogation methods including neutron reflectivity, X-ray scattering, atomic force microscopy, transmission electron microscopy, and molecular dynamics simulations, we show that the enhanced charge transport originates from the more randomized molecular stacking of the P3HT phase and the spontaneous segregation of fullerenes at the P3HT/PMMA interface, driven by the high surface tension between the two polymeric components. The results demonstrate a potential method for increasing the thicknesses of high-performance polymer BHJ solar cells with improved photovoltaic efficiency, alleviating the burden of stringently controlling the ultrathin blend thickness during the roll-to-roll-type large-area manufacturing environment.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Chain dynamics and nanoparticle motion in attractive polymer nanocomposites subjected to large deformations

The effect of large deformation on the chain dynamics in attractive polymer nanocomposites was investigated using neutron scattering techniques. Quasielastic neutron backscattering measurements reveal a substantial reduction of polymer mobility in the presence of attractive, well-dispersed nanoparticles. Additionally, large deformations are observed to cause a further slowing down of the Rouse rates at high particle loadings, where the interparticle spacings are slightly smaller than the chain dimensions, i.e. in the strongly confined state. No noticeable change, however, was observed for a lightly confined system. The reptation tube diameter, measured by neutron spin echo, remained unchanged after shear, suggesting that the level of chain-chain entanglements is not significantly affected. The shearinduced changes in the interparticle bridging reflects on the slow nanoparticle motion measured by X-ray photon correlation spectroscopy. These results provide a first step for understanding how large shear can significantly affect the segmental motion in nanocomposites and open up new opportunities for designing mechanically responsive soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reversible assembly of silica nanoparticles at water–hydrocarbon interfaces controlled by SDS surfactant

Achieving reversible and tunable assembly of silica nanoparticles at liquid–liquid interfaces is vital for a wide range of scientific and technological applications including sustainable subsurface energy applications, catalysis, drug delivery and material synthesis. In this study, we report the mechanisms controlling the assembly of silica nanoparticles (dia. 50 nm and 100 nm) at water–heptane and water–toluene interfaces using sodium dodecyl sulfate (SDS) surfactant with concentrations ranging from 0.001–0.1 wt% using operando ultrasmall/small-angle X-ray scattering, cryogenic scanning electron microscopy imaging and classical molecular dynamics simulations. The results show that the assembly of silica nanoparticles at water–hydrocarbon interfaces can be tuned by controlling the concentrations of SDS. Silica nanoparticles are found to: (a) dominate the interfaces in the absence of interfacial SDS molecules, (b) coexist with SDS at the interfaces at low surfactant concentration of 0.001 wt% and (c) migrate toward the aqueous phase at a high SDS concentration of 0.1 wt%. Energetic analyses suggest that the van der Waals and electrostatic interactions between silica nanoparticles and SDS surfactants increase with SDS concentration. However, the favorable van der Waals and electrostatic interactions between the silica nanoparticles and toluene or heptane decrease with increasing SDS concentration. As a result, the silica nanoparticles migrate away from the water–hydrocarbon interface and towards bulk water at higher SDS concentrations. These calibrated investigations reveal the mechanistic basis for tuning silica nanoparticle assembly at complex interfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Probing single-chain conformation and its impact on the optoelectronic properties of donor–accepter conjugated polymers

The chain conformation of donor–acceptor conjugated polymers (D–A CPs) is critical to their optical and electronic properties. However, probing the conformation of D–A CPs (e.g., persistence length and contour length) at a single-chain level is challenging due to the formation of aggregates in dilute solution, even in a good solvent. In this work, we studied the chain conformation and corresponding optical spectra for high-performance D–A CPs in the single-chain state by multimodal variable-temperature scattering and spectroscopy techniques, as well as by molecular dynamics simulations. Here we found a critical role of the side-chain length and branch point in the persistence length and optical absorption due to steric effects. Hence, it is important to consider both the chain rigidity and coplanarity of the polymer backbone to achieve desirable optoelectronic properties. Our findings bridge the fundamental knowledge gaps to design new CPs with desired optoelectronic properties via molecular engineering for next-generation electronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Detection of Rashba spin splitting in 2D organic-inorganic perovskite via precessional carrier spin relaxation

The strong spin-orbit interaction in the organic-inorganic perovskites tied to the incorporation of heavy elements (e.g., Pb and I) makes these materials interesting for applications in spintronics. In conjunction with a lack of inversion symmetry associated with distortions of the metal-halide octahedra, surfaces and interfaces, or the application of a bias, the Rashba effect (used in spin field-effect transistors and spin filters) has been predicted to be much larger in these materials than in traditional III-V semiconductors such as GaAs. Evidence of strong Rashba coupling has been observed in both 3D (bulk) and 2D perovskites, with the relative role of bulk and surface Rashba contributions in the former case under active debate. The varying size of the reported spin splittings points to the need for more experimental studies of Rashba effects in the organic-inorganic perovskite family of materials. Here, we apply time-resolved circular dichroism techniques to the study of carrier spin dynamics in a 2D perovskite thin film [(BA)2MAPb2I7; BA = CH3(CH2)3NH3, MA = CH3NH3]. Our findings confirm the presence of a Rashba spin splitting via the dominance of precessional spin relaxation induced by the Rashba effective magnetic field (also known as D’yakonov Perel spin relaxation). The size of the Rashba spin splitting in our system was extracted from simulations of the measured spin dynamics incorporating LO-phonon and electron-electron scattering, yielding a value of 10 meV at an electron energy of 50 meV above the band gap, representing a 20 times larger value than in GaAs quantum wells.

36 MATERIALS SCIENCE↗