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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Additive Engineering for Efficient and Stable Perovskite Solar Cells

Perovskite solar cells (PSCs) have reached a certified 25.2% efficiency in 2019 due to their high absorption coefficient, high carrier mobility, long diffusion length, and tunable direct bandgap. However, due to the nature of solution processing and rapid crystal growth of perovskite thin films, a variety of defects can form as a result of the precursor compositions and processing conditions. The use of additives can affect perovskite crystallization and film formation, defect passivation in the bulk and/or at the surface, as well as influence the interface tuning of structure and energetics. Here, recent progress in additive engineering during perovskite film formation is discussed according to the following common categories: Lewis acid (e.g., metal cations, fullerene derivatives), Lewis base based on the donor type (e.g., O-donor, S-donor, and N-donor), ammonium salts, low-dimensional perovskites, and ionic liquid. Various additive-assisted strategies for interface optimization are then summarized; additives include modifiers to improve electron- and hole-transport layers as well as those to modify perovskite surface properties. To conclude, an outlook is provided on research trends with respect to additive engineering in PSC development.

14 SOLAR ENERGY↗
DOE OSTI2023

Atomistic determination of Peierls barriers of dislocation glide in nickel

The Peierls barrier measures the lattice resistance to dislocation glide in crystalline solids. We use the nudged elastic band (NEB) method to calculate the Peierls barriers for screw and edge dislocation glide in a face-centered cubic (FCC) metal of Ni. The minimum energy paths (MEPs) across single or sequential Peierls barriers are determined under shear loading. The NEB results show the decreasing Peierls barrier with increasing shear stress, giving the Peierls stress at which the Peierls barrier vanishes. The effects of boundary condition and system size on Peierls barriers are studied by comparing strain- and stress-controlled NEB results. Furthermore, the free-end NEB methods are applied to determine MEPs with improved computational efficiency. The NEB results are also used to evaluate the energetic driving force of dislocation glide, which is consistent with that determined from the Peach-Koehler force. The accuracy of the present NEB results based on an empirical interatomic potential is assessed by comparison with a machine-learning potential. This work demonstrates the robust and efficient quantification of Peierls barriers to dislocation glide in an FCC metal, and it lays a solid foundation for the atomistic determination of Peierls barriers in compositionally complex alloys with the FCC structure in future studies.

42 ENGINEERING↗
DOE OSTI2023

Polaritonic Probe of an Emergent 2D Dipole Interface

The use of work-function-mediated charge transfer has recently emerged as a reliable route toward nanoscale electrostatic control of individual atomic layers. Using α-RuCl 3 as a 2D electron acceptor, we are able to induce emergent nano-optical behavior in hexagonal boron nitride (hBN) that arises due to interlayer charge polarization. Using scattering-type scanning near-field optical microscopy (s-SNOM), we find that a thin layer of α-RuCl 3 adjacent to an hBN slab reduces the propagation length of hBN phonon polaritons (PhPs) in significant excess of what can be attributed to intrinsic optical losses. Concomitant nano-optical spectroscopy experiments reveal a novel resonance that aligns energetically with the region of excess PhP losses. These experimental observations are elucidated by first-principles density-functional theory and near-field model calculations, which show that the formation of a large interfacial dipole suppresses out-of-plane PhP propagation. Finally, our results demonstrate the potential utility of charge-transfer heterostructures for tailoring optoelectronic properties of 2D insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effects of 3d electron configurations on helium bubble formation and void swelling in concentrated solid-solution alloys

Currently, elemental specific chemical complexity is known to play a vital role in microstructure development in single-phase concentrated solid-solution alloys (SP-CSAs), including both He bubble formation and irradiation-induced void swelling. While cavity formation and evolution under ion irradiation at elevated temperature are complex nonequilibrium processes, chemical effects are revealed at the level of electrons and atoms herein in a simplified picture, using Ni and a special set of Ni-based SP-CSAs composed of 3d transition metals as model alloys. Based on Ni and the model alloys with minimized variables (e.g., atomic mass, size, and lattice structure), we report on the effects of chemically-biased energy dissipation, defect energetics, sluggish diffusion, and atomic transport on cavity formation and evolution under both self-ion Ni irradiation and He implantation. The observed difference in microstructure evolution is attributed to the effects of d electron interactions in their integrated ability to dissipate radiation energy. The exhibited impact of alloying 3d transition metals with larger differences in the outermost electron counts suggests a simple design strategy for tuning defect properties to improve radiation tolerance in structural alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of Stochastic Voronoi Lattice Structures via Two-Photon Polymerization

Low-density polymer foams of varying sizes, shapes, and densities are of specific interest to the inertial confinement fusion (ICF) program and related high-energy density plasma physics research. Historically, these foams are comprised of polystyrene or other low atomic number materials and have densities in the 30 to 300 mg/cm 3 range. However, at the lower end of this density range, these traditional polymer foams become fragile and difficult to cast and machine into the geometries needed. Recently, the need by experimentalists for materials with densities below 30 mg/cm 3 has increased. To address these needs, we are developing three-dimensional (3-D) printing techniques to create high-precision, low-density, and repeatable complex lattice structures. Using two-photon polymerization 3-D printing, we recently developed the first 5 mg/cm3 low-density lattice structure having an annular hemispherical shape. These microscale to mesoscale structures were modeled and designed using the nTopology software, specifically utilizing the "Voronoi volume lattice" and "random points in body" option blocks. All printing operations were performed using the Nanoscribe Photonic Professional GT instrument. Characterization of these 3-D structures was conducted using various microscopic and X-ray tomographic imaging techniques. Furthermore, overall printed part sizes ranged from 1 to 5 mm in diameter and were composed of lattice ligaments having thicknesses in the 3- to 5-µm range. These structures have been incorporated into ICF targets recently shot on both the University of Rochester’s Laboratory of Laser Energetics Omega laser and the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

3D Hydrodynamics of Pre-supernova Outbursts in Convective Red Supergiant Envelopes

Eruptive mass loss likely produces the energetic outbursts observed from some massive stars before they become core-collapse supernovae (SNe). The resulting dense circumstellar medium may also cause the subsequent SNe to be observed as Type IIn events. The leading hypothesis of the cause of these outbursts is the response of the envelope of the red supergiant (RSG) progenitor to energy deposition in the months to years prior to collapse. Early theoretical studies of this phenomenon were limited to 1D, leaving the 3D convective RSG structure unaddressed. Using FLASH's hydrodynamic capabilities, we explore the 3D outcomes by constructing convective RSG envelope models and depositing energies less than the envelope binding energies on timescales shorter than the envelope dynamical time deep within them. We confirm the 1D prediction of an outward-moving acoustic pulse steepening into a shock, unbinding the outermost parts of the envelope. However, we find that the initial 2–4 km s -1 convective motions seed the intrinsic convective instability associated with the high-entropy material deep in the envelope, enabling gas from deep within the envelope to escape and increasing the amount of ejected mass compared to an initially "quiescent" envelope. The 3D models reveal a rich density structure, with column densities varying by ≈10× along different lines of sight. Our work highlights that the 3D convective nature of RSG envelopes impacts our ability to reliably predict the outburst dynamics, the amount, and the spatial distribution of the ejected mass associated with deep energy deposition.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

ROSAT-IUE observations of symbiotic stars. The x ray morphology of high latitude associations

The purposes of this grant included: to provide for continuing investigations of the x-ray properties of a class of interacting binaries known as symbiotic stars through analysis of their detection statistics in the ROSAT All-Sky Survey and simultaneous IUE observations; and to obtain and analyze ROSAT images of selected high latitude OB star associations, in order to permit multi-wavelength dissection of their contents and energetics. The first study is expected to result in enhanced information on mass transfer and accretion in such systems, and provide a more quantitative basis for interpretation of the spectra of these and similar stellar and extragalactic systems. This particular effort represents NASA support for an approved collaboration between the PI and the ROSAT Team at MPE Garching. In the second study, we seek to correlate the strength with which the diffuse clouds have been shocked and the recent star formation triggered, namely, the O and B stars of the Association, as well as nearby T Tauri stars. The large scale X-ray emission in deep ROSAT PSPC images will be compared with the optical, infrared, and radio topology of nearby supernova remnants, molecular clouds, and the distribution of massive stars in the regions. This should enable us to test whether the star formation triggering shocks originate from in the galactic plane (nearby supernovae) or from the collision of infalling matter with the disk material (galactic fountain dynamics).

Stencel, Robert E.↗
DOE OSTI2023

How does your gyroid grow? A mesoatomic perspective on supramolecular, soft matter network crystals

We propose and describe a framework to understand the structure of supramolecular network crystals formed in soft matter in terms of mesoatomic building blocks, collective groupings of amphiphilic molecules that play a role analogous to atomic or molecular subunits of hard matter crystals. While the concept of mesoatoms is intuitive and widely invoked in crystalline arrangements of spherelike or cylinderlike (micellelike) domains, analogous notions of natural and physically meaningful building blocks of triply periodic network (TPN) crystals, like the double-gyroid or double-diamond structures are obscured by the complex, bicontinuous domain shapes and intercatenated topologies of the double networks. Focusing on the specific example of diblock copolymer melts, we propose generic rules for decomposing TPN crystals into a unique set of mesoatomic building blocks. Based on physically motivated principles, the combination of symmetries and topologies of these structures point to mesoatomic elements associated with the nodal connections, leading to mesoatomic volumes that are nonconvex and bound by smoothly curved faces, unlike the more familiar Voronoi polyhedral shapes associated with spherelike and cylinderlike mesoatoms. We analyze the shapes of these mesoatoms, their internal structure, and importantly, their local packing with neighbor mesoatomic units. Importantly, we hypothesize that mesoatoms are kinetically favored intermediate structures whose local shapes and packing template network crystal assembly on long time scales. We propose and study a minimal energetic model of mesoatom assembly for three different cubic double-network crystals, based on local shape packing, which predicts a detailed picture for kinetics of intercatenation and surface growth. Based on these analyses, we discuss several possible extensions and elaborations of the mesoatomic description of supramolecular soft matter network crystals, most notably the implications of mesoatomic malleability, a feature that distinguishes soft matter from hard matter crystals. We describe experimental observations of malleable mesoatomic units in the precursor sponge phase as well as in ordered cubic networks and suggest possibilities for observing mesoatoms in primordial, precrystalline states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2005

Operational Aspects of Space Radiation Analysis

Minimizing astronaut's short and long-term medical risks arising from exposure to ionizing radiation during space missions is a major concern for NASA's manned spaceflight program, particularly exploration missions. For ethical and legal reasons, NASA follows the "as low as reasonably achievable" (ALARA) principal in managing astronaut's radiation exposures. One implementation of ALARA is the response to space weather events. Of particular concern are energetic solar particle events, and in low Earth orbit (LEO), electron belt enhancements. To properly respond to these events, NASA's Space Radiation Analysis Group (SRAG), in partnership with the NOAA Space Environment Center (SEC), provides continuous flight support during U.S. manned missions. In this partnership, SEC compiles space weather data from numerous ground and space based assets and makes it available in near real-time to SRAG (along with alerts and forecasts), who in turn uses these data as input to models to calculate estimates of the resulting exposure to astronauts. These calculations and vehicle instrument data form the basis for real-time recommendations to flight management. It is also important to implement ALARA during the design phase. In order to appropriately weigh the risks associated with various shielding and vehicle configuration concepts, the expected environment must be adequately characterized for nominal and worst case scenarios for that portion of the solar cycle and point in space. Even with the best shielding concepts and materials in place (unlikely), there will be numerous occasions where the crew is at greater risk due to being in a lower shielded environment (short term transit or lower shielded vehicles, EVAs), so that accurate space weather forecasts and nowcasts, of particles at the relevant energies, will be crucial to protecting crew health and safety.

Weyland, M. D.↗
DOE OSTI2020

Ultrafast terahertz spectroscopy provides insight into charge transfer efficiency and dynamics in artificial photosynthesis

Terahertz (THz) spectroscopy provides a noncontact method to measure the ultrafast dynamics and photoconductivity of mobile carriers in semiconducting materials. This has proven useful in studying artificial photosynthesis devices which use semiconductor photoelectrodes. In this work, we present a brief introduction to optical-pump THz-probe (OPTP) spectroscopy, a technique that provides unique and useful insight into interfacial electron transfer (from the surface-attached dye to the conduction band of the semiconductor) in dye-sensitized photoelectrochemical cells. Compared with more familiar methods like visible transient absorption spectroscopy, OPTP spectroscopy stands out in offering both sub-picosecond time resolution as well as sensitivity to mobile carriers (electrons and holes) in the semiconductor portion of artificial photosynthesis devices. The mobile carriers are crucial to device performance as only they pass to the other half cell to complete the reaction. In order to highlight these advantages and illustrate the types of questions OPTP spectroscopy can address, we discuss three case studies. In the first, OPTP spectroscopy is used to measure the injection rates from a set of six different dyes, revealing the effect of the energetics and lifetimes of the dye excited states on interfacial electron transfer. The subsequent case studies investigate the influence of varying the moieties which bind to the surface (anchors), as well as the moieties that connect the chromophore with these anchors (linkers). OPTP spectroscopy was used to measure the interfacial electron transfer rate as these moieties were varied.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Defect passivation in nanostructured silica for stable birefringence in polarization optics

Nanostructured materials with anisotropic microstructure exhibit direction-dependent refractive index, known as form birefringence. One of the main advantages of these nanostructured materials is that the ease of fabrication significantly reduces the cost of production. However, their birefringence is affected by humidity as well as time. The hypothesis is that defects, particularly silanols, are responsible. Here, in this work, we present the use of hexamethyldisilazane (HMDS) vapor as a passivation strategy. Using spectroscopic ellipsometry and Raman scattering, the data show that HMDS successfully passivates silanol groups and promotes O-Si-O bond formation, resulting in improved stability. The results demonstrate a simple method to enhance the reliability of all-silica polarization optics offering potential advancements for high-power laser components.

Mireles, Marcela [Univ. of Rochester, NY (United S↗
DOE OSTI2026

A Transferable Force Field for Simulating Adsorption in Metal–Organic Frameworks with Open Metal Sites Based on the 12–6–4 Lennard-Jones Potential

Metal−organic frameworks (MOFs) that contain coordinatively unsaturated open metal sites (OMSs) provide strong host− guest interactions, making them promising sorbents for low-concentration gas adsorption applications such as direct air capture and atmospheric water harvesting. However, accurately modeling host−guest interactions involving OMSs remains challenging for classical force fields (FFs) based on the 12−6 Lennard−Jones (LJ) potential, as the polarization effect of the guest molecule induced by the positively charged OMS is not considered. Here, we introduce an FF based on the 12−6−4 LJ potential, which incorporates charge−induced dipole interactions and is parametrized against a diverse set of host−guest potential energy surfaces (PESs) obtained from density functional theory (DFT). The resulting FF, trained on a generic trimetallic cluster, performs well in both host−guest binding energetics and gas adsorption isotherms across different OMS-containing MOFs, including MOF-74 series and Cu-BTC. These results highlight the excellent transferability of our approach and its potential to enhance the accuracy and robustness of high-throughput MOF discovery workflows, particularly for gas adsorption and separation in large and diverse MOF databases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

HIGH BURNUP FUEL-COOLANT INTERACTION ANALYSIS SUPPORTING FUEL SAFETY TESTING AT IDAHO NATIONAL LABORATORY

In the near future, experiments on HBu fuel under loss-of-coolant accident (LOCA) and reactivity-initiated accident (RIA) conditions will be performed within the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL). These experiments will be performed using the Transient Water Irradiation System for TREAT (TWIST) experiment vehicle. To support these experiments, analysis of fuel-coolant interaction (FCI) energetics is underway. This paper discusses FCIs in the context of light water reactor (LWR) safety, differentiating between the severe accident focus of commercial reactors and experimental RIA test programs where FCIs have occurred. However, it is highlighted that as the nuclear industry aims for increased burnup limits, the FCI events observed in RIA test programs may become relevant to commercial LWR safety analysis. The paper then presents developments to the UW-FCI computer program to enable simulation of FCIs initiated by solid fuel particles dispersing into the coolant during RIAs.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

High-Level Reverse Intersystem Crossing and Molecular Rigidity Improve Spin Statistics for Triplet–Triplet Annihilation Upconversion

The structural factors affecting triplet−triplet annihilation (TTA) at the molecular level are not well-understood. Here, our steady-state photoluminescence and transient absorption results demonstrate that the spin statistical factor, η, decreases from 0.60 to 0.46 and 0.14 going from 9,10-diphenylanthracene (DPA) to the 1,5-DPA and 2,6-DPA isomers, respectively, during photon upconversion with a platinum octaethylporphyrin sensitizer. Density functional theory (DFT) shows that η depends on the energetics of hot triplet states and molecular rigidity. The significantly high conical intersection energy between the S 0 and T 1 states for 9,10-DPA gives its longer triplet lifetime. Time-dependent DFT calculations show that 9,10-DPA and 1,5-DPA can undergo high-level reverse intersystem crossing from their T 2 and T 3 states, respectively, to the bright S 1 state, increasing the limit of the spin statistical factor. Both factors ultimately serve to enhance the TTA efficiency. Furthermore, this work provides insight into designing molecules for efficient light-emitting and photon upconversion applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal–Organic Framework

Despite the promising previous reports on the development of electrocatalytic dithiolene-based metal–organic frameworks (MOFs) for the hydrogen evolution reaction (HER), these materials often display poor reproducibility of the HER performance because of their poor bulk properties upon integration with electrode materials. In this work, we demonstrate an in-depth investigation of the electrocatalytic HER activity of a cobalt 2,3,6,7,10,11-triphenylenehexathiolate (CoTHT) MOF. To enhance the durability and charge transport properties of the constructed CoTHT/electrode architecture, CoTHT is deposited as an ink composite (1) composed of Nafion and carbon black. We leverage here the well-established use of catalyst inks in the literature to increase adhesion of the catalyst to the electrode surface and to improve the overall electrical conductivity of the integrated catalyst/electrode. The utilization of the composite 1 leads to a significant improvement in the overpotential (η) to reach a current density of 10 mA/cm 2 (η = 143 mV) compared to prior reports, resulting in the most active MOF-based electrocatalyst for the HER that contains only earth-abundant elements. Extensive density functional theory (DFT) calculations were applied to understand the structure of CoTHT and the mechanistic pathways of the HER. The computational results suggest that an AB stacking geometry is energetically favorable, where one layer is slipped by 1.6 Å relative to the neighboring one along the a and b vectors. Additionally, the DFT calculations indicate that the catalytic cycle likely involves a Volmer discharge step to generate a cobalt hydride, followed by a Heyrovsky step to form a cobalt–H 2 intermediate, and finally the dissociation of H 2 .

DFT calculations↗
NASA NTRS2007

Laboratory Measurements of Charging of Apollo 17 Lunar Dust Grains by Low Energy Electrons

It is well recognized that the charging properties of individual micron/sub-micron size dust grains by various processes are expected to be substantially different from the currently available measurements made on bulk materials. Solar UV radiation and the solar wind plasma charge micron size dust grains on the lunar surface with virtually no atmosphere. The electrostatically charged dust grains are believed to be levitated and transported long distances over the lunar terminator from the day to the night side. The current models do not fully explain the lunar dust phenomena and laboratory measurements are needed to experimentally determine the charging properties of lunar dust grains. An experimental facility has been developed in the Dusty Plasma Laboratory at NASA Marshall Space Flight Center MSFC for investigating the charging properties of individual micron/sub-micron size positively or negatively charged dust grains by levitating them in an electrodynamic balance in simulated space environments. In this paper, we present laboratory measurements on charging of Apollo 17 individual lunar dust grains by low energy electron beams in the 5-100 eV energy range. The measurements are made by levitating Apollo 17 dust grains of 0.2 to 10 micrometer diameters, in an electrodynamic balance and exposing them to mono-energetic electron beams. The charging rates and the equilibrium potentials produced by direct electron impact and by secondary electron emission processes are discussed.

Abbas, Mian M.↗
NASA NTRS2016

The Rate of Dielectric Breakdown Weathering of Lunar Regolith in Permanently Shadowed Regions

Large solar energetic particle events may cause dielectric breakdown in the upper 1 mm of regolith in permanently shadowed regions (PSRs). We estimate how the resulting breakdown weathering compares to meteoroid impact weathering. Although the SEP event rates measured by the Cosmic Ray Telescope for the Effects of Radiation (CRaTER) on the Lunar Reconnaissance Orbiter (LRO) are too low for breakdown to have significantly affected the regolith over the duration of the LRO mission, regolith gardened by meteoroid impacts has been exposed to SEPs for approx.10(exp 6 yr. Therefore, we estimate that breakdown weathering's production rate of vapor and melt in the coldest PSRs is up to 1.8−3. 5 ×10(exp −7) kg/sq m/yr, which is comparable to that produced by meteoroid impacts. Thus, in PSRs, up to 10-25% of the regolith may have been melted or vaporized by dielectric breakdown. Breakdown weathering could also be consistent with observations of the increased porosity ("fairy castles") of PSR regolith. We also show that it is con- ceivable that breakdown-weathered material is present in Apollo soil samples. Consequently, breakdown weathering could be an important process within PSRs, and it warrants further investigation.

Meteoroid↗