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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Transport of Delocalized Excitons through DNA-Based Molecular Photonic Wires

Molecular photonic wires conduct electronic energy via their rapid transport properties. In photosynthesis, nature achieves efficient transport across large distances using delocalized excitons, generated by strong excitonic coupling between chromophores. How, or even whether, delocalization facilitates long-distance energy transport in synthetic systems has been challenging to experimentally test and optimize. Thus, far, studies have been limited to strongly coupled, heterogeneous chromophore aggregates or weakly coupled chromophore monomers. Here, in this work, we employed DNA nanostructures to engineer molecular photonic wires constructed from a series of excitonically coupled indocarbocyanine chromophores─achieving the intermediate and strong coupling regimes. Using time-resolved fluorescence spectroscopy and complementary simulations, we demonstrated that an intermediate intermolecular electronic coupling (∼ k B T ) enables up to 40% faster exciton transport as compared to strongly coupled chromophores. The delocalized excitons generated in the intermediate coupling regime exhibited properties conducive to rapid diffusivity, similar to their monomeric counterparts. Thus, intermediate excitonic coupling, analogous to natural systems, achieves long-distance exciton transport with the high chromophore density required for energy capture.

DNA origami↗
DOE OSTI2019

Novel Radiometry for In-Pipe Robotic Inspection of Holdup Deposits in Gaseous Diffusion Piping - 19503

This paper details the first complete, DOE approved, deployed and operational radiometry for robotic nondestructive assay (NDA) of holdup deposits in gaseous diffusion piping. Some features, like peak-finding, Compton correction, detector efficiency, and material properties are characteristic of typical manual methods. Most features are specific to in-pipe robotic deployment. These include in-motion radiometry, self-determined location, geometric modeling of thick deposits, bounding of self-attenuation thickness and auto-checking of replicate measurements. Significant are the means for determining all the properties, equations, and constants for automatically computing and displaying all the quantities, uncertainties and information needed for NDA reporting, analysis, and review. Earlier work by this team demonstrated rudimentary but convincing robotic in-pipe NDA of holdup deposits in pipes. Cold testing with high-enrichment mat sources and hot tests with low U-235 loadings together succeeded to exhibit convincing proof-of-principle. This research-grade radiometry implementation lacked accurate odometry, efficiency calibration, high-fidelity detector modeling, attenuation modeling, forward geometric modeling, auto-segmenting, uncertainty modeling, replicate checking, deconvolution and much more. This work explains the technical basis behind robotic in-pipe NDA. It includes discussion of a new method for modeling of self-attenuation using in-pipe deposit geometry information, detail of the method's total measurement uncertainty, and explanation of calibration methods and results. Beyond development of automation-specific radiometric elements, the paper highlights analyses, testing, and technical bases specific to and supportive of the methodology. Examples include collimation characterization, detector efficiency determination, auto-calibration methodology, and odometric replicate-checking. Results of this methodology are formalized in a DOE EM Technical Basis Document, implemented in software, formally verified in review and acceptance testing and proceduralized as a means for D and D NDA at the Portsmouth enrichment facility. Measurement of U-235 quantity is a well-known cost and schedule driver in D and D of every defunct gaseous diffusion enrichment facility in the world. The radiometry methodologies and results detailed in this paper were the high hurdles. Having established the technical basis for this automated NDA, the opportunity is to apply this to many sizes and robot forms for addressing holdup deposit NDA throughout the D and D community. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Capacitive radio frequency discharges with a single ring-shaped narrow trench of various depths to enhance the plasma density and lateral uniformity

Spatial structures of the electron density and temperature in ring-shaped hollow cathode capacitive rf plasma with a single narrow trench of 2 mm width have been investigated at various trench depths of D = 5, 8, 10, 12, and 15 mm. It is found that the plasma density is increased in the presence of the trench and that the radial profile of the plasma density has a peak around the narrow hollow trench near the cathode. The density becomes uniform further away from the cathode at all trench depths, whereas the electron temperature distribution remains almost uniform. The measured radial profiles of the plasma density are in good agreement with a theoretical diffusion model for all the trench depths, which explains the local density increase by a local enhancement of the electron heating. Under the conditions investigated, the trench of 10 mm depth is found to result in the highest plasma density at various axial and radial positions. The results show that the radial uniformity of the plasma density at various axial positions can be improved by using structured electrodes of distinct depths rather than planar electrodes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Neutron time-of-flight reflectometer GRAINS with horizontal sample plane at the IBR-2 reactor: Possibilities and prospects

A new time-of-flight neutron reflectometer GRAINS with a horizontal sample plane (vertical scattering plane) has recently been put into operation at the pulsed reactor IBR-2 (JINR, Dubna). The scattering geometry applied makes it possible to carry out complex studies of nanostructured interfaces in solid and liquid states by measuring the specular reflectivity and the intensity of diffuse scattering of thermal neutrons from open surfaces and hidden interlayer boundaries, including solid-liquid interfaces, over a wide momentum transfer range. The classical analysis of specular reflectivity allows one to determine the scattering length density profile in the object under study in a direction perpendicular to the interface for a thickness of ~100 nm with a resolution of 1 nm. The analysis of off-specular (diffuse) neutron scattering makes it possible to characterize lateral correlations on surfaces and interlayer boundaries. The paper summarizes the first experience in the operation of the GRAINS reflectometer. The instrument characteristics are presented together with the possibilities for experiments with solid and liquid samples illustrated with simple systems. Further steps for the development of the reflectometer are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Resolving Diverse Oxygen Transport Pathways Across Sr‐Doped Lanthanum Ferrite and Metal‐Perovskite Heterostructures

Abstract Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide heterostructures, which can be significantly impacted by structural and chemical modifications, such as doping. Further, when utilized within electrochemical cells, interfacial reactions with other components (e.g., Ni‐ and Cr‐based alloy electrodes and interconnects) can influence the perovskite's reactivity and ion transport, leading to complex dependencies that are difficult to control in real‐world environments. Here, this work uses isotopic tracers and atom probe tomography to directly visualize oxygen diffusion and transport pathways across perovskite and metal‐perovskite heterostructures, that is, (Ni‐Cr coated) Sr‐doped lanthanum ferrite (La 0.5 Sr 0.5 FeO 3 ; LSFO). Annealing in 18 O 2(g) results in elemental and isotopic redistributions through oxygen exchange (OE) in the LSFO while Ni‐Cr undergoes oxidation via multiple mechanisms and transport pathways. Complementary density functional theory calculations at experimental conditions provide rationale for OE reaction mechanisms and reveal a complex interplay of different thermodynamic and kinetic drivers. These results shed light on the fundamental coupling of defects and oxygen transport in an important class of catalytic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Thermodynamics and Reaction Mechanisms of Decomposition of the Simplest Protonated Tripeptide, Triglycine: A Guided Ion Beam and Computational Study

We present a thorough characterization of fragmentations observed in threshold collision-induced dissociation (TCID) experiments of protonated triglycine (H{sup +}GGG) with Xe using a guided ion beam tandem mass spectrometer (GIBMS). Kinetic energy-dependent cross-sections for 10 ionic products are observed and analyzed to provide 0 K barriers for six primary products: [b{sub 2}]{sup +}, [y{sub 1} + 2H]{sup +}, [b{sub 3}]{sup +}, CO loss, [y{sub 2} + 2H]{sup +}, and [a{sub 1}]{sup +}; three secondary products: [a{sub 2}]{sup +}, [a{sub 3}]{sup +}, and [y{sub 2} + 2H – CO]{sup +}; and two tertiary products: high energy [y{sub 1} + 2H]{sup +} and [a{sub 2} – CO]{sup +} after accounting for multiple ion-molecule collisions, internal energy of reactant ions, unimolecular decay rates, competition between channels, and sequential dissociations. Relaxed potential energy surface scans performed at the B3LYP-D3/6-311+G(d,p) level of theory are used to identify transition states (TSs) and intermediates of the six primary and one secondary products. Geometry optimizations and single point energy calculations were performed at several levels of theory. These theoretical energies are compared with experimental energies and are found to give reasonably good agreement, in particular for the M06-2X level of theory. This good agreement between experiment and theory validates the reaction mechanisms explored computationally here and elsewhere and allows identification of the product structures formed at threshold energies. The present work presents the first measurement of absolute experimental threshold energies of important sequence ions and non-sequence ions: [y{sub 1} + 2H]{sup +}, [b{sub 3}]{sup +}, CO loss, [a{sub 1}]{sup +}, and [a{sub 3}]{sup +}, and refines those for [b{sub 2}]{sup +} and [y{sub 2} + 2H]{sup +} previously measured. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

A Versatile Integrated Ambient Ionization Source Platform

The pursuit of high-throughput sample analysis from complex matrix demands development of multiple ionization techniques with complementary specialties. A versatile integrated ambient ionization source (iAmIS) platform is proposed in this work, based on the idea of integrating multiple functions, enhancing the efficiency of current ionization techniques, extending the applications, and decreasing the cost of the instrument. The design of the iAmIS platform combines flowing atmospheric pressure afterglow (FAPA) source/direct analysis in real time (DART), dielectric barrier discharge ionization (DBDI)/low-temperature plasma (LTP), desorption electrospray ionization (DESI), and laser desorption (LD) technique. All individual and combined ionization modes can be easily attained by modulating parameters. In particular, the FAPA/DART&DESI mode can realize the detection of polar and nonpolar compounds at the same time with two different ionization mechanisms: proton transfer and charge transfer. The introduction of LD contributes to the mass spectrometry imaging and the surface-assisted laser desorption (SALDI) under ambient condition. Compared with other individual or multi-mode ion source, the iAmIS platform provides the flexibility of choosing different ionization modes, broadens the scope of the analyte detection, and facilitates the analysis of complex samples. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Flexibility of oxygen sublattice and hydrogen bond length predict proton mobility in ternary metal oxides

Discovery of fast proton conductors is important for advancing clean energy technologies. This requires a better understanding of proton migration mechanisms. While structural and chemical traits of ternary metal oxides have been related to proton migration barriers, lattice dynamical effects have not been resolved quantitatively. Here, in this work, we introduce a phonon-based dynamic descriptor, termed ‘‘thermal O…O fluctuation,’’ quantifying the flexibility of donor-acceptor oxide-ion pairs. This enables direct comparison of O-sublattice flexibility across diverse metal oxides. Using regression models, we ranked physical descriptors as predictors of proton mobility, finding that H-bond length and thermal O…O fluctuation were the strongest descriptors. Further analysis revealed a critical O…O spacing of 2.4 A˚ at the transition state, which is easier to reach by more flexible donor-acceptor pairs, enabling facile proton transfer. Our results demonstrate oxygen sublattice flexibility as a dynamic descriptor and provide guiding principles for enhancing proton mobility in ternary metal oxides.

diffusivity↗
DOE OSTI2026

Anticipating decoherence in quantum systems

Large-scale quantum technologies require coherence across distant nodes, necessitating indistinguishable quantum states. However, environmental disorder, including dephasing, spectral diffusion, and spin-bath interactions, undermines coherence. Using statistical methods, we uncover correlations in decoherence channels induced by slowly varying environments. Spectral diffusion serves as a representative demonstration case that can be extended to other remote, disordered systems such as spins in nitrogen-vacancy centers and quantum-dot spin qubits, as well as flux noise in superconducting qubits. In this work, we employ replica-theory-inspired trajectory analysis to reveal predictable temporal structures in decoherence dynamics, and validate these through an anticipatory systems framework with internal prediction of unseen spectral dynamics in multiple quantum systems, showing that this framework could, if implemented, reduce spectral shift by average factors of approximately 2 to 19, depending on emitter stability, thereby enabling enhanced coherence and multi-node synchronization for scalable quantum communication, computation, imaging, and sensing.

Maan, Pranshu [Purdue University]↗
DOE OSTI2022

Pit rim decomposition into multiple quantum dots on surfaces of epitaxial thin films grown on pit-patterned substrates

Here, we report results of dynamical simulations according to an experimentally validated surface morphological evolution model on the formation of regular arrays of quantum dot molecules (QDMs) consisting of 1D arrays of smaller interacting quantum dots (QDs). These QD arrays form along the sides of each pit rim on the surface of a coherently strained thin film epitaxially deposited on a semiconductor substrate, the surface of which consists of a periodic pattern of inverted prismatic pits with rectangular pit openings. We find that this complex QDM pattern results from the decomposition of the pit rim from a “quantum fortress” with four elongated QDs into four 1D arrays of multiple smaller QDs arranged along each side of the pit rim. Systematic parametric analysis indicates that varying the pit opening dimensions and the pit wall inclination directly impacts the number of QDs in the resulting QDM pattern, while varying the pit depth only affects the dimensions of the QDs in the nanostructure pattern. Therefore, the number, arrangement, and sizes of QDs in the resulting pattern of QDMs on the film surface can be engineered precisely by proper tuning of the pit design parameters. Our simulation results are supported by predictions of morphological stability analysis, which explains the pit rim decomposition into multiple QDs as the outcome of a tip-splitting instability and provides a fundamental characterization of the post-instability nanostructure pattern. Our theoretical findings can play a vital role in designing optimal semiconductor surface patterns toward enabling future nanofabrication technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A semi-analytical model of RF condensation that can handle localized power depositions

A nonlinear effect, RF (radio frequency) condensation, can be used to facilitate RF stabilization of magnetic islands. Previously studied semi-analytical models for RF condensation are suited mainly for broad deposition profiles and are unable to handle power depositions that are localized in the interior of a magnetic island. The power deposition profile of electron cyclotron waves, in particular, can be highly localized near a cyclotron resonance. Here, a model is developed that can handle both localized profiles and broad profiles. This allows a comparison of RF condensation for narrow vs broad deposition profiles, and it allows a study of the dependence of RF condensation of localized deposition profiles on key parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Magnetic-Field Diffusion Effects in Beam Position Monitors I: Theory

Beam position monitors (BPMs) provide time-resolved measurements of the current and centroid position of high-current electron beams in linear induction accelerators (LIAs). One of the types of detectors used in BPMs is the B-dot loop, which generates a signal from the EMF due to the time varying magnetic flux through the loop. If some of the boundaries of the loop are composed of thick metal walls with finite conductivity, the resulting signal must be corrected for the magnetic field diffusion into the metal. The theoretically predicted flux due to diffusion is in remarkable agreement with experimental measurements

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Results of Oklo Diffusion Couple Experiments

Through the Gateway for Accelerated Innovation in Nuclear (GAIN) initiative, the U.S. Department of Energy funded a GAIN Nuclear Energy Voucher to perform out-of-pile experiments related to the fuel design for Oklo Inc., headquartered in Santa Clara, CA. GAIN’s goal is to accelerate the innovation and application of advanced nuclear technologies, and voucher recipients do not receive direct financial awards but are provided access to national laboratory capabilities at no cost. This report documents the results of diffusion couple experiments performed as part of the GAIN-funded project for Oklo. This work addresses the specific problem of filling the gap in understanding of the fuel-cladding chemical interaction (FCCI) that result from the past focus on a particular fuel design. These knowledge and mechanistic modeling gaps make it difficult to extrapolate from prior fuel performance data to advance an economically competitive fuel design. Specifically, the current state-of-the-art fuel performance modeling cannot separate the entangled effects of temperature ranges, burnups, materials, and geometries.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Lowering the barrier to access information-rich transient kinetic data for machine learning methods

Transient kinetic data contain a wealth of information about intrinsic features of a catalyst as well as the reaction mechanism. Currently, high volume transient data is underutilized, and data science methods could both increase the value of information that can be extracted from this data, integrate experimental with theoretical data sources, and accelerate the pace of catalyst technology advancement. Transient kinetic characterizations with simple probe molecules exhibiting reversible adsorption, irreversible adsorption and bulk-surface diffusion are presented as training components for similar experiments with more complex surface reactions. In conclusion, by increasing the availability and accessibility of transient kinetic data through details of its structure and acquisition, we aim to decrease the barrier for data scientists to apply machine learning methods to this valuable data source.

Catalysis↗
DOE OSTI2016

COMPARISON OF IMPLICIT SCHEMES TO SOLVE EQUATIONS OF RADIATION HYDRODYNAMICS WITH A FLUX-LIMITED DIFFUSION APPROXIMATION: NEWTON–RAPHSON, OPERATOR SPLITTING, AND LINEARIZATION

Radiation is an important process of energy transport, a force, and a basis for synthetic observations, so radiation hydrodynamics (RHD) calculations have occupied an important place in astrophysics. However, although the progress in computational technology is remarkable, their high numerical cost is still a persistent problem. In this work, we compare the following schemes used to solve the nonlinear simultaneous equations of an RHD algorithm with the flux-limited diffusion approximation: the Newton–Raphson (NR) method, operator splitting, and linearization (LIN), from the perspective of the computational cost involved. For operator splitting, in addition to the traditional simple operator splitting (SOS) scheme, we examined the scheme developed by Douglas and Rachford (DROS). We solve three test problems (the thermal relaxation mode, the relaxation and the propagation of linear waves, and radiating shock) using these schemes and then compare their dependence on the time step size. As a result, we find the conditions of the time step size necessary for adopting each scheme. The LIN scheme is superior to other schemes if the ratio of radiation pressure to gas pressure is sufficiently low. On the other hand, DROS can be the most efficient scheme if the ratio is high. Although the NR scheme can be adopted independently of the regime, especially in a problem that involves optically thin regions, the convergence tends to be worse. In all cases, SOS is not practical.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Comparative Studies of Optoelectrical Properties of Prominent PV Materials: Halide Perovskite, CdTe, and GaAs

We compare three representative high performance PV materials: halide perovskite MAPbI3, CdTe, and GaAs, in terms of photoluminescence (PL) efficiency, PL lineshape, carrier diffusion, and surface recombination and passivation, over multiple orders of photo-excitation density or carrier density appropriate for different applications. An analytic model is used to describe the excitation density dependence of PL intensity and extract the internal PL efficiency and multiple pertinent recombination parameters. A PL imaging technique is used to obtain carrier diffusion length without using a PL quencher, thus, free of unintended influence beyond pure diffusion. Our results show that perovskite samples tend to exhibit lower Shockley-Read-Hall (SRH) recombination rate in both bulk and surface, thus higher PL efficiency than the inorganic counterparts, particularly under low excitation density, even with no or preliminary surface passivation. PL lineshape and diffusion analysis indicate that there is considerable structural disordering in the perovskite materials, and thus photo-generated carriers are not in global thermal equilibrium, which in turn suppresses the nonradiative recombination. This study suggests that relatively low point-defect density, less detrimental surface recombination, and moderate structural disordering contribute to the high PV efficiency in the perovskite. This comparative photovoltaics study provides more insights into the fundamental material science and the search for optimal device designs by learning from different technologies.

14 SOLAR ENERGY↗