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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2021

Magnetic ordering in the Ising antiferromagnetic pyrochlore Nd 2 ScNbO 7

The question of structural disorder and its effects on magnetism is relevant to a number of spin liquid candidate materials. Although commonly thought of as a route to spin glass behaviour, here we describe a system in which the structural disorder results in long-range antiferromagnetic order due to local symmetry breaking. Nd 2 ScNbO 7 is shown to have a dispersionless gapped excitation observed in other neodymium pyrochlores below T N = 0.37 K through polarized and inelastic neutron scattering. However the dispersing spin waves are not observed. This excited mode is shown to occur in only 14(2)% of the neodymium ions through spectroscopy and is consistent with total scattering measurements as well as the magnitude of the dynamic moment 0.26(2) μB . The remaining magnetic species order completely into the all-in all-out Ising antiferromagnetic structure. This can be seen as a result of local symmetry breaking due disordered Sc +3 and Nb +5 ions about the A-site. From this work, it has been established that B-site disorder restores the dipole-like behaviour of the Nd +3 ions compared to the Nd 2 ScNbO 7 parent series.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Superconductivity and electron-phonon interaction in Sr x Bi 2 Se 3 under pressure

Pressure-induced superconductivity has been widely explored and observed in Bi 2 Se 3 -based topological materials to hunt for topological superconductors. Although their triggered superconductivity has a close connection to their pressure-induced structural phase transitions, the quest for the electron pairing mechanism of these superconducting semiconductors in both their initial rhombohedral and high-pressure phases remains unknown. In this work, we present a systematic study of the pressure effect on superconducting properties and lattice dynamics using a combination of electrical transport, Raman-scattering, and synchrotron x-ray diffraction measurements using diamond anvil cells. One key finding is our observation of a cooperative connection between the strength of the electron–phonon interaction (EPI) generated by optical branches and the pressure-tunable superconductivity in rhombohedral Sr x Bi 2 Se 3 crystal. The underlying suppression mechanism of the T c by pressure is ascribed to the weakening of the electrons' interaction with the optical phonon modes in the rhombohedral phase. In the intermediate monoclinic phase, the T c value underwent a sharp increase with carrier density accumulation accompanying the concurrent enhanced EPI. This is intuitively unusual since it is expected that the EPI shall be weakened by inducing more conducting carriers in a normal metal. In the tetragonal phase, the superconductivity is interpreted within BCS theory, since it is fully metallized and obeys the adiabatic Born–Oppenheimer approximation well. Our findings are important to fully understand unconventional superconductivity and the unusual pairing mechanism in the layered rhombohedral Bi 2 Se 3 -based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Computers in neutron science

Abstract Neutron scattering provides a sensitive probe for materials structure and dynamics and has had a profound impact on research ranging from quantum topological materials to archaeology to aerospace alloys. These experiments are incredibly data-rich and often challenging to interpret. Computational studies have been integral in the growing success of neutron science. From data collection and reduction to analysis and interpretation, computers are used at every stage of modern neutron experiments. State-of-the-art software allows for a deeper understanding of these powerful unique experiments. This themed issue, guest-edited by Dr. Jeff Armstrong, Dr. Keith T Butler, and Dr. Matthew R Ryder, brings together a collection of research highlighting the state-of-the-art in the application of computers in neutron science.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Plasmonic Lenses for Tunable Ultrafast Electron Emitters at the Nanoscale

Simultaneous spatio-temporal confinement of energetic electron pulses to femtosecond and nanometer scales is a topic of great interest in the scientific community, given the potential im- pact of such development on a wide spectrum of scientific and industrial applications. For example, in ultrafast electron scattering, nanoscale probes would enable accurate maps of structural dynamics in materials with nanoscale heterogeneity, thereby understanding the role of boundaries and defects on macroscopic properties. On the other hand, advances in this field are mostly limited by the electron source brightness and size. We present the design, fabrication, and optical characterization of bullseye plasmonic lenses for next-generation ultrafast electron sources. Using electromagnetic simulations, we examine how the interplay between light-plasmon coupling, plasmon propagation, dispersion, and resonance governs the properties of the photoemitted electron pulse. We also illus- trate how the pulse duration and strength can be tuned by geometric design, and predict sub-10 fs pulses with nanoscale diameter can be achieved. We then fabricated lenses in gold films and char- acterized their plasmonic properties with cathodoluminescence spectromicroscopy, demonstrating suitable plasmonic behavior for ultrafast, nanoscale photoemission.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Slicing Pomerons in ultraperipheral collisions using forward neutrons from nuclear breakup

We argue that measurements of forward neutrons from nuclear breakup in inclusive high energy photon-nucleus ( γ A ) scattering provide a novel way to study small- x dynamics of QCD in heavy-ion ultraperipheral collisions (UPCs). Using models for hadronic fluctuations of the real photon and neutron emission in nuclear fragmentation, we calculate the distribution over the number of evaporation neutrons produced in γ Pb collisions at the Large Hadron Collider. We show that it is correlated with the number of wounded nucleons (inelastic collisions) and, hence, can constrain the mechanism of nuclear shadowing and its x dependence. Published by the American Physical Society 2024

Physics↗
DOE OSTI2024

Unitary coupled-channel three-body amplitude with pions and kaons

Three-body dynamics above threshold is required for the reliable extraction of many amplitudes and resonances from experiment and lattice QCD. The S-matrix principle of unitarity can be used to construct dynamical coupled-channel approaches in which three particles scatter off each other, rearranging two-body subsystems by particle exchange. This paper reports the development of a three-body coupled-channel, amplitude including pions and kaons. The unequal-mass amplitude contains two-body S- and P-wave subsystems (“isobars”) of all isospins, 𝐼 = 0,1/2,1,3/2,2 , and it also allows for transitions within a given isobar. The 𝑓 0 ⁡(500)⁢(𝜎),𝑓 0 ⁡(980),𝜌⁡(700),𝐾$^{*}_{0}$⁡(700)⁢(𝜅), and 𝐾*⁡(892) resonances are included, apart from repulsive isobars. Different methods to evaluate the amplitude for physical momenta are discussed. Production amplitudes for 𝑎 1 quantum numbers are shown as a proof of principle for the numerical implementation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Emulation of quantum correlations by classical dynamics in a spin-$\frac{1}{2}$ Heisenberg chain

We simulate the dynamical spin structure factor (DSSF) 𝒮⁡(𝑞,𝜔) of the spin-1/2 Heisenberg antiferromagnetic chain using classical simulations. By employing Landau-Lifshitz Dynamics, we emulate quantum correlations through temperature-dependent corrections, including rescaling of magnetic dipoles and renormalization of exchange interactions. Here, our results closely match Quantum Monte-Carlo calculations for 𝑘 B⁢ 𝑇/𝐽≳1, extending the applicability of classical dynamics to the challenging case of gapless excitations. At higher temperatures, our simulations comply with general predictions for uncorrelated paramagnetic fluctuations in the infinite temperature limit. Entanglement witnesses derived from the quantum-equivalent DSSF act as sensitive diagnostics for the quantum-to-classical crossover. Their reliability stems from their dependence on spectral features alone, enabling classical dynamics to emulate quantum thresholds without genuine entanglement. This framework also reproduces transverse spin correlations in finite magnetic fields, in agreement with quantum simulations. Together, our results establish quantum-corrected classical dynamics as a scalable and predictive tool for interpreting scattering experiments and exploring quantum correlations in strongly correlated spin systems.

Inelastic neutron scattering↗
DOE OSTI2019

How heteroepitaxy occurs on strontium titanate

In traditional models of heteroepitaxy, the substrate serves mainly as a crystalline template for the thin-film lattice, dictating the initial roughness of the film and the degree of coherent strain. Here, performing in situ surface x-ray diffraction during the heteroepitaxial growth of LaTiO 3 on SrTiO 3 (001), we find that a TiO 2 adlayer composed of the ( 13 × 13 ) R 33.7° and ( 2 × 2 ) R 45.0° reconstructions is a highly active participant in the growth process, continually diffusing to the surface throughout deposition. The effects of the TiO 2 adlayer on layer-by-layer growth are investigated using different deposition sequences and anomalous x-ray scattering, both of which permit detailed insight into the dynamic layer rearrangements that take place. Our work challenges commonly held assumptions regarding growth on TiO 2 -terminated SrTiO 3 (001) and demonstrates the critical role of excess TiO 2 surface stoichiometry on the initial stages of heteroepitaxial growth on this important perovskite oxide substrate material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Anisotropic strain relaxation-induced directional ultrafast carrier dynamics in RuO 2 films

Ultrafast light-matter interactions inspire potential functionalities in picosecond optoelectronic applications. However, achieving directional carrier dynamics in metals remains challenging due to strong carrier scattering within a multiband environment, typically expected for isotropic carrier relaxation. In this study, we demonstrate epitaxial RuO 2 /TiO 2 (110) heterostructures grown by hybrid molecular beam epitaxy to engineer polarization selectivity of ultrafast light-matter interactions via anisotropic strain engineering. Combining spectroscopic ellipsometry, x-ray absorption spectroscopy, and optical pump-probe spectroscopy, we revealed the strong anisotropic transient optoelectronic response at an excitation energy of 1.58 eV in strain-engineered RuO 2 /TiO 2 (110) heterostructures along both in-plane [001] and [1$\bar1$0] crystallographic directions. Theoretical analysis identifies strain-induced modifications in band nesting as the underlying mechanism for enhanced anisotropic carrier relaxation observed at this excitation energy. These findings establish epitaxial strain engineering as a powerful tool for tuning anisotropic optoelectronic responses with near-infrared excitations in metallic systems, paving the way for next-generation polarization-sensitive ultrafast optoelectronic devices.

Science & Technology - Other Topics↗
DOE OSTI2019

Conformational flexibility of fork-remodeling helicase Rad5 shown by full-ensemble hybrid methods

Several pathways exist to bypass DNA damage during replication. One such pathway is template switching. The Rad5 protein plays two important roles in template switching: it is an E3 ubiquitin ligase that catalyzes PCNA poly-ubiquitylation and it is a helicase that converts replication forks to chicken foot structures. To understand the structure, conformational flexibility, and mechanism of Rad5, we used a full-ensemble hybrid method combining Langevin dynamics simulations and small-angle X-ray scattering. From these studies, we generated the first experimentally validated, high-resolution structural model of Rad5. We found that Rad5 is more compact and less extended than is suggested by its large amount of predicted intrinsic disorder. Thus, Rad5 likely has a novel intra-molecular interaction that limits the range of conformational space it can sample. We provide evidence for a novel interaction between the HIRAN and the helicase domains of Rad5, and we discuss the biological and mechanistic implications of this.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Scattering Amplitudes and QFT Insight (Final Scientific Report)

The calculation of scattering amplitudes provides an invariant window into the physical dynamic content of relativistic quantum field theory. Yet with traditional methods, for empirically relevant theories, these calculations scale with a factorial complexity in external particles and precision. If we aspire to collapse the theoretical uncertainty obscuring new physics hidden at all scales from the microscopic probed at high energy colliders to the largest effective field theory in the universe governing the evolution of large scale structure, this complexity challenge necessitates new ideas and methods in calculation. Novel approaches like the color-kinematics duality and the associated double-copy construction have drastically simplified the situation, relating both gauge and gravity theory predictions to a much smaller kernel of invariant kinematic data. This project supporting research by the PI's Amplitudes and Insights group at Northwestern University looked to push insight deep into both the IR and the UV by establishing how novel structures must constrain the predictions of counterterms in both gauge and gravity theories, setting the groundwork to exploring the high energy behavior of particular gravity theories via constituent gauge-theory calculations, and confronting fundamental challenges at the interface between QFT amplitudes analysis and next generation gravitational wave science as well as well as inflationary and large scale structure cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Autonomous Synthesis of Metastable Materials Using a Modular Mixed-Flow Reactor

Understanding and controlling atomic-level processes at solid-liquid interfaces is key to advancing technologies in energy storage, carbon capture, critical element recovery, and materials synthesis. Many of these processes are dominated by the formation of short-lived intermediate precipitates that determine the final properties of synthesized materials. However, studying these intermediates is challenging due to their sensitivity and the reliance on trial-and-error methods. To address this, we developed an automated variable-volume mixed-flow reactor (MFR) to optimize metastable material synthesis and investigate rapid kinetic processes. This state-of-the-art MFR system, paired with an automated modeling framework, enables efficient synthesis and real-time analysis of transient phases. Benchmarking with advanced capabilities, such as wide-/small-angle X-ray scattering, allows us to resolve fast nucleation and growth dynamics that were previously inaccessible. By combining automation, ML-guided optimization, and tailored kinetic modeling, this approach provides a robust platform for improving material design and achieving precise control over solid-liquid reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multimodal Instrument Concepts for Chemical Sciences at Second Target Station

The development of advanced chemical and energy systems is inherently complex, relying heavily on their unique pathways. Because no two catalysts or batteries follow exactly the same kinetic trajectories, conventional sequential measurements often obscure crucial relationships between structure and dynamics through statistical averaging. This report introduces two neutron scattering instrument concepts for the Second Target Station (STS) specifically designed to overcome this barrier: the Extended Q-range Diffractometer (EQD) and the Multimodal Chemical Spectrometer (MCS).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗