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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mastering morphology of non-fullerene acceptors towards long-term stable organic solar cells

Despite the rapid progress of organic solar cells based on non-fullerene acceptors, simultaneously achieving high power conversion efficiency and long-term stability for commercialization requires sustainable research effort. Here, we demonstrate stable devices by integrating a wide bandgap electron-donating polymer (namely PTzBI-dF) and two acceptors (namely L8BO and Y6) that feature similar structures yet different thermal and morphological properties. The organic solar cell based on PTzBI-dF:L8BO:Y6 could achieve a promising efficiency of 18.26% in the conventional device structure. In the inverted structure, excellent long-term thermal stability over 1400 h under 85 °C continuous heating is obtained. The improved performance can be ascribed to suppressed charge recombination along with appropriate charge transport. We find that the morphological features in terms of crystalline coherence length of fresh and aged films can be gradually regulated by the weight ratio of L8BO:Y6. Additionally, the occurrence of melting point decrease and reduced enthalpy in PTzBI-dF:L8BO:Y6 films could prohibit the amorphous phase to cluster, and consequently overcome the energetic traps accumulation aroused by thermal stress, which is a critical issue in high efficiency non-fullerene acceptors-based devices. This work provides insight into understanding non-fullerene acceptors-based organic solar cells for improved efficiency and stability.

14 SOLAR ENERGY↗
DOE OSTI2018

Functional Profiling and Crystal Structures of Isothiocyanate Hydrolases Found in Gut-Associated and Plant-Pathogenic Bacteria

Isothiocyanates (ITCs) are produced by cruciferous plants to protect them against herbivores and infection by microbes. These compounds are of particular interest due to their antimicrobial and anticarcinogenic properties. The breakdown of ITCs in nature is catalyzed by isothiocyanate hydrolases (ITCases), a novel family within the metallo-β-lactamase (MBL)-fold superfamily of proteins. saxA genes that code for ITCases are particularly widespread in insect- and plant-associated bacteria. Enzymatic characterization of seven phylogenetically related but distinct ITCases revealed similar activities on six selected ITCs, suggesting that phylogenetic diversity does not determine the substrate specificity of ITCases. X-ray crystallography studies of two ITCases sharing 42% amino acid sequence identity revealed a highly conserved tertiary structure. Notable features of ITCases include a hydrophobic active site with two Zn 2+ ions coordinating water/hydroxide and a flexible cap that is implicated in substrate recognition and covers the active site. Furthermore, this report reveals the function and structure of the previously uncharacterized family of isothiocyanate hydrolases within the otherwise relatively well-studied superfamily of metallo-β-lactamases.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

The application of the Wigner Distribution to wave type identification in finite length beams

The object of the research described in this paper was to develop a means of identifying the wave-types propagating between two points in a finite length beam. It is known that different structural wave-types possess different dispersion relations: i.e., that their group speeds and the frequency dependence of their group speeds differ. As a result of those distinct dispersion relationships, different wave-types may be associated with characteristic features when structural responses are examined in the time frequency domain. Previously, the time-frequency character of analytically generated structural responses of both single element and multi-element structures were examined by using the Wigner Distribution (WD) along with filtering techniques that were designed to detect the wave-types present in the responses. In the work to be described here, the measure time-frequency response of finite length beam is examined using the WD and filtering procedures. This paper is organized as follows. First the concept of time-frequency analysis of structural responses is explained. The WD is then introduced along with a description of the implementation of a discrete version. The time-frequency filtering techniques are then presented and explained. The results of applying the WD and the filtering techniques to the analysis of a transient response is then presented.

Wahl, T. J.↗
DOE OSTI2019

Highly resolved Eulerian simulations of fuel spray transients in single and multi-hole injectors: Nozzle flow and near-exit dynamics

In high pressure fuel injectors, needle opening and closing transients cause complex off-design fluid dynamics behaviors that profoundly impact the spray and mixture formation processes. These dynamics are completely different from what is known to occur in steady state conditions. In this study, diesel spray transients have been investigated in single-hole and 3-hole nozzles, encompassing internal and external nozzle flow and including needle motion, performing highly resolved (2.5 μm) computational fluid dynamics (CFD) simulations. We focused on end-of-injection (EOI) and start-of-injection (SOI) processes, in order to provide insights in to the physics. The liquid fuel, vapor and gas species are modeled with a single-fluid multiphase mixture approach, with diffuse interface, and with large eddy simulations (LES) of the turbulence. Occurrence of phase change due to cavitation is accounted for, and the spray dispersion is described with a turbulent dispersion model. Detailed needle motion data and orifice internal surface are available from xray synchrotron source measurements carried out at Argonne National Laboratory, and shared through the Engine Combustion Network (ECN) community. Simulations are compared against x-ray phase contrast imaging and radiography of the internal and near-exit flow, in addition to optical microscopy data of the near-exit sprays. Simulation results are found to agree well with available experimental data, and are able to realistically capture local and global features. The simulations allow to gain insight into the physics of gas ingestion and dribbles at EOI, for different hole diameters, operating conditions and number of holes. At SOI, timing of liquid appearance out of the injector and spray tip penetration are adequately predicted, by using the EOI flow field as in-nozzle initialization, and by prescribing the measured tip needle displacement with an informed effective valve opening point inferred from the x-ray observations. Lastly, the variation of spreading angle over time is also discussed in detail for the multi-hole case, including hole-to-hole variations. Due to real geometry features and asymmetric needle motion with eccentric components, it is found that the three holes exhibit swirling flows of increasing intensity as the lift decreases, causing the near cone angle to open and spread, in a quasi-hollow cone structure. These features are not observed in axial single-hole injectors because of their relative simplicity and intrinsic symmetry.

42 ENGINEERING↗
DOE OSTI2022

Achievements and Prospects of Global Broadband Seismographic Networks After 30 Years of Continuous Geophysical Observations

Global seismographic networks (GSNs) emerged during the late nineteenth and early twentieth centuries, facilitated by seminal international developments in theory, technology, instrumentation, and data exchange. The mid- to late-twentieth century saw the creation of the World-Wide Standardized Seismographic Network (1961) and International Deployment of Accelerometers (1976), which advanced global geographic coverage as seismometer bandwidth increased greatly allowing for the recording of the Earth's principal seismic spectrum. The modern era of global observations and rapid data access began during the 1980s, and notably included the inception of the GEOSCOPE initiative (1982) and GSN (1988). Through continual improvements, GEOSCOPE and the GSN have realized near-real time recording of ground motion with state-of-art data quality, dynamic range, and timing precision to encompass 180 seismic stations, many in very remote locations. Data from GSNs are increasingly integrated with other geophysical data (e.g., space geodesy, infrasound and Interferometric Synthetic Aperture Radar). Globally distributed seismic data are critical to resolving crust, mantle, and core structure; illuminating features of the plate tectonic and mantle convection system; rapid characterization of earthquakes; identification of potential tsunamis; global nuclear test verification; and provide sensitive proxies for environmental changes. As the global geosciences community continues to advance our understanding of Earth structure and processes controlling elastic wave propagation, GSN infrastructure offers a springboard to realize increasingly multi-instrument geophysical observatories. Here, we review the historical, scientific, and monitoring heritage of GSNs, summarize key discoveries, and discuss future associated opportunities for Earth Science.

58 GEOSCIENCES↗
NASA NTRS1974

Fresh lunar impact craters - Review of variations with size

Thirty-three morphologic characteristics are reviewed for fresh lunar impact craters wider than 1 km. Bar graphs express the way each characteristic varies with crater size. The features are grouped as crater structure, ejecta, and downhill flow features. Major structural transitions occur at diameters of about 15 and 200 km. Details of the ejecta blanket, which include several kinds of lineations, dunelike ridges, troughs, and lobes, reflect different transport regimes in the ejecta. Some materials at larger craters flowed downhill in lavalike fashion after the ejecta was deposited; the lavalike materials are probably impact melt.

Howard, K. A.↗
DOE OSTI2025

Property optimized energy absorber for automotive bumpers utilizing multi-material and structural design strategies

This study proposes a novel design for automotive bumper using optimized lattice structures and multi-materials to balance low-speed collision and high-speed pedestrian impact performance. Different blends of 20 % carbon fiber-reinforced acrylonitrile butadiene styrene with thermoplastic polyurethane were used to tailor material properties. The energy absorber features lattice structures with customized mechanical responses, created by varying the incline angle θ from 0 to 180°. We conducted 576 finite element simulations on a half-scale model to optimize energy absorption and stiffness, leading to 66 optimized designs that met both low-speed and high-speed impact criteria. Two sub-scale optimized energy absorbers with different peak forces—both meeting low-speed impact requirements—were 3D printed and validated through drop-weight testing. The one with lower peak stress demonstrated a more compliant response, exhibiting approximately 90 % lower initial peak force and an increase in energy absorption of around 33 % (from 24 J to 32 J). Compared to the baseline triangular lattice, the optimized absorber increased energy absorption by 68 % from (19 J to 32 J) and reduced peak stress by 70 %. It also showed near-complete recovery with minimal fractures, making it suitable for repeated use. This design improves safety while offering a lightweight, durable, and cost-effective bumper system.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Redox Chemistry Mediated Control of Morphology and Properties in Electrically Conductive Coordination Polymers: Opportunities and Challenges

Coordination polymers (CPs) and metal–organic frameworks (MOFs) have attracted significant research interest in the past several decades due to their reticular structures and modularity. However, realizing electrically conductive CPs or MOFs with comparable properties to classic conducting organic polymers has only been a recent development. This emerging class of materials has found wide appli-cation in many fields due to combined features of structural rigidity, chemical tunability, porosity, and charge transport. Alongside many studies revealing myriad design approaches to access these materials, the role that redox chemistry plays in both material synthesis and modulation of electronic properties has been an emerging theme. This perspective provides a brief overview of select examples where redox chemistry medi-ates control of morphology and properties in electrically conductive CPs/MOFs. Here, the challenges and limitations in this area are also discussed. Particular challenges include the characterization of redox states in these materials and measuring and understanding highly correlated elec-tronic properties and other unusual physical phenomena which may be important for potential applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synchrotron-based techniques for characterizing STCH water-splitting materials

Understanding the role of oxygen vacancy–induced atomic and electronic structural changes to complex metal oxides during water-splitting processes is paramount to advancing the field of solar thermochemical hydrogen production (STCH). The formulation and confirmation of a mechanism for these types of chemical reactions necessitate a multifaceted experimental approach, featuring advanced structural characterization methods. Synchrotron X-ray techniques are essential to the rapidly advancing field of STCH in part due to properties such as high brilliance, high coherence, and variable energy that provide sensitivity, resolution, and rapid data acquisition times required for the characterization of complex metal oxides during water-splitting cycles. X-ray diffraction (XRD) is commonly used for determining the structures and phase purity of new materials synthesized by solid-state techniques and monitoring the structural integrity of oxides during water-splitting processes (e.g., oxygen vacancy–induced lattice expansion). X-ray absorption spectroscopy (XAS) is an element-specific technique and is sensitive to local atomic and electronic changes encountered around metal coordination centers during redox. While in operando measurements are desirable, the experimental conditions required for such measurements (high temperatures, controlled oxygen partial pressures, and H 2 O) practically necessitate in situ measurements that do not meet all operating conditions or ex situ measurements. Here, we highlight the application of synchrotron X-ray scattering and spectroscopic techniques using both in situ and ex situ measurements, emphasizing the advantages and limitations of each method as they relate to water-splitting processes. The best practices are discussed for preparing quenched states of reduction and performing synchrotron measurements, which focus on XRD and XAS at soft (e.g., oxygen K-edge, transition metal L-edges, and lanthanide M-edges) and hard (e.g., transition metal K-edges and lanthanide L-edges) X-ray energies. The X-ray absorption spectra of these complex oxides are a convolution of multiple contributions with accurate interpretation being contingent on computational methods. The state-of-the-art methods are discussed that enable peak positions and intensities to be related to material electronic and structural properties. Through careful experimental design, these studies can elucidate complex structure–property relationships as they pertain to nonstoichiometric water splitting. A survey of modern approaches for the evaluation of water-splitting materials at synchrotron sources under various experimental conditions is provided, and available software for data analysis is discussed.

08 HYDROGEN↗
NASA NTRS1982

Evidence for mass loss at polar latitudes in the Be stars Omega Orionis and 66 Ophiuchi

IUE observations of the pole-on Be stars Omega Ori and 66 Oph have revealed the unexpected presence of high velocity (-250 to -850 km/sec), relatively narrow (about 1 A) absorption components to the resonance lines of C IV, Si IV, and Si III. The C IV features show structure indicative of multiple shells or clouds. If Omega Ori and 66 Oph are indeed viewed pole-on, then these observations suggest that substantial matter is being ejected from the polar regions of these stars. The nature of these unusual high velocity features, which were not observed in other pole-on Be stars considered in the program, and the column densities and mass loss rates implied by them are discussed in this Letter.

Peters, G. J.↗
NASA NTRS1985

Mechanical features of the shuttle rotating service structure

With the development of the space shuttle launching facilities, it became mandatory to develop a shuttle rotating service structure to provide for the insertion and/or removal of payloads at the launch pads. The rotating service structure is a welded tubular steel space frame 189 feet high, 65 feet wide, and weighing 2100 tons. At the pivot column the structure is supported on a 30 inch diameter hemispherical bearing. At the opposite terminus the structure is supported on two truck assemblies each having eight 36 inch diameter double flanged wheels. The following features of the rotating service structure are discussed: (1) thermal expansion and contraction; (2) hurricane tie downs; (3) payload changeout room; (4) payload ground handling mechanism; (5) payload and orbiter access platforms; and (6) orbiter cargo bay access.

Crump, J. M.↗
DOE OSTI2020

Real-time observation of dynamic structure of liquid-vapor interface at nanometer resolution in electron irradiated sodium chloride crystals

The dynamics and structure of the liquid and vapor interface has remained elusive for decades due to the lack of an effective tool for directly visualization beyond micrometer resolution. Here, we designed a simple liquid-cell for encapsulating the liquid state of sodium for transmission electron microscopic (TEM) observation. The real-time dynamic structure of the liquid-vapor interface was imaged and videoed by TEM on the sample of electron irradiated sodium chloride (NaCl) crystals, a well-studied sample with low melting temperature and quantum super-shells of clusters. The nanometer resolution images exhibit the fine structures of the capillary waves, composed of first-time observed three zones of structures and features, i.e. flexible nanoscale fibers, nanoparticles/clusters, and a low-pressure area that sucks the nanoparticles from the liquid to the interface. Although the phenomenons were observed based on irradiated NaCl crystals, the similarities of the phenomenons to predictions suggest our real-time ovserved dynamic structure might be useful in validating long-debated theoretical models of the liquid-vapor interface, and enhancing our knowledge in understanding the non-equilibrium thermodynamics of the liquid-vapor interface to benefit future engineering designs in microfluidics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advances in machine-learning-based sampling motivated by lattice quantum chromodynamics

Sampling from known probability distributions is a ubiquitous task in computational science, underlying calculations in domains from linguistics to biology and physics. Generative machine-learning (ML) models have emerged as a promising tool in this space, building on the success of this approach in applications such as image, text, and audio generation. Often, however, generative tasks in scientific domains have unique structures and features—such as complex symmetries and the requirement of exactness guarantees—that present both challenges and opportunities for ML. This Perspective outlines the advances in ML-based sampling motivated by lattice quantum field theory, in particular for the theory of quantum chromodynamics. Enabling calculations of the structure and interactions of matter from our most fundamental understanding of particle physics, lattice quantum chromodynamics is one of the main consumers of open-science supercomputing worldwide. Here, the design of ML algorithms for this application faces profound challenges, including the necessity of scaling custom ML architectures to the largest supercomputers, but also promises immense benefits, and is spurring a wave of development in ML-based sampling more broadly. In lattice field theory, if this approach can realize its early promise it will be a transformative step towards first-principles physics calculations in particle, nuclear and condensed matter physics that are intractable with traditional approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1972

Structural aspects of Imbrium sculpture, part G

Apollo 16 metric photographs taken at low to high sun angles provided the first stereographic coverage of the distinctive landforms collectively referred to as Imbrium sculpture. The sculpture consists of a series of nearly linear ridges and troughs extending radially outward for more than 1000 km from the rim of the Imbrium Basin. The origin of the ridges and troughs, whether by deposition and impact scoring by fluidized clouds of ejecta from the Imbrium Basin or by faulting and volcanism during and subsequent to basin formation, is controversial. Evidence indicative of the mode of origin of Imbrium sculpture is summarized as follows. Evidence of volcano-tectonic mode of origin is favored by: (1) wide variation in relative age of parts of the sculpture; (2) furrows without rims; (3) absence of ballistic shielding; (4) asymmetry of sculpture; (5) absence of randomly oriented clusters; and (6) association with other features of structural origin. An origin by ejecta scoring and deposition is favored by the gradational ejecta with a Fra Mauro-type texture. Features that are ambiguous as to mode or origin are furrows made of coalesced crater chains and prominent rims on furrows.

Scott, D. H.↗
DOE OSTI2023

Synthesis and functionalization of electron-deficient perfluoroalkyl porphyrin building blocks for supermolecular systems

Synthetic strategies for electron-deficient meso-perfluoroalkylporphyrins bearing diverse functional groups are described. Scalable and efficient syntheses for 5-triisopropylsilylethynyl-10,15,20-tris(heptafluoropropyl)porphyrin and 5-triisopropylsilylethynyl-10,20-bis(heptafluoropropyl)porphyrin that equip meso-ethynyl functional groups via the bilane route have been established, along with a refined route to [5,15-bis(heptafluoropropyl)porphinato]zinc(II). meso-Position halogenation of [5,15-bis(heptafluoropropyl)porphinato]zinc(II) was achieved by selective meso-nitration and subsequent reduction, diazonium salt formation, and iodination reactions. Computational data describe the low energy excited states of these chromophores and the electronic structural factors that control reactivity of these meso-perfluoroalkyl substituted porphyrin complexes. meso-Functionalized [5-triisopropylsilylethynyl-10,20-bis(heptafluoropropyl)porphinato]zinc(II) and [5-iodo-10,20-bis(heptafluoropropyl)porphinato]zinc(II) building blocks lay the foundation for the construction of highly conjugated multiporphyrin arrays that feature electronic structural properties important for the development of n-type materials and high potential photooxidants.

Chemistry↗
DOE OSTI2015

Iron-rich bustamite from Broken Hill, Australia: The crystal structure and cation-ordering features

A specimen of iron-rich bustamite from the Broken Hill deposit (Australia) has been studied by single-crystal X-ray diffraction and by Mössbauer and IR spectroscopy. The triclinic unit-cell parameters are as follows: a = 7.1301(4) Å, b = 7.6940(3) Å, c = 7.7345(4) Å, α = 79.352(4)°, β = 62.951(6)°, γ = 76.149(3)°, V = 365.49(3) Å{sup 3}, sp. gr. P1̄. The structure is solved by direct methods and refined to R = 5.22% based on 7298 reflections with |F| > 4σ(F). The mineral under study is similar in composition and structure to the Fe-rich bustamite described earlier. It is found that all iron atoms are in the divalent state and occupy the M1 and M3 sites in a ratio of 33: 67. The idealized formula of iron-rich bustamite from Broken Hill (Z = 1) is Mn{sub 2}Ca{sub 2}(Fe,Mn)Ca[Si{sub 3}O{sub 9}]{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

Pulsed Flows Along a Cusp Structure Observed with SOO/AIA

We present observations of a cusp-shaped structure that formed after a flare and coronal mass ejection on 14 February 2011. Throughout the evolution of the cusp structure, blob features up to a few Mm in size were observed flowing along the legs and stalk of the cusp at projected speeds ranging from 50 to 150 km/sec. Around two dozen blob features, on order of 1 - 3 minutes apart, were tracked in multiple AlA EUV wavelengths. The blobs flowed outward (away from the Sun) along the cusp stalk, and most of the observed speeds were either constant or decelerating. We attempt to reconstruct the 3-D magnetic field of the evolving structure, discuss the possible drivers of the flows (including pulsed reconnect ion and tearing mode instability), and compare the observations to studies of pulsed reconnect ion and blob flows in the solar wind and the Earth's magnetosphere.

Thompson, Barbara↗
NASA NTRS1983

Cloud-particle galactic gas dynamics and star formation

Galactic gas dynamics, spiral structure, and star formation are discussed in relation to N-body computational studies based on a cloud-particle model of the interstellar medium. On the small scale, the interstellar medium is seen as cloud-dominated and supernova-perturbed. It is noted that the cloud-particle model simulates cloud-cloud collisions, the formation of stellar associations, and supernova explosions as dominant local processes. On the large scale, in response to a spiral galactic gravitational field, global density waves and galactic shocks develop having large-scale characteristics similar to those found in continuum gas dynamical studies. Both the system of gas clouds and the system of young stellar associations forming from the clouds figure in the global spiral structure. However, with the attributes of neither assuming a continuum of gas (as in continuum gas dynamical studies) or requiring a prescribed equation of state (such as the isothermal condition), the cloud-particle picture retains much of the detail lost in earlier work. By detail is meant the small-scale features and structures so important in understanding the local, turbulent state of the interstellar medium as well as the degree of raggedness often seen to be superposed on the global spiral structure.

Roberts, W. W., Jr.↗