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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Preliminary cosmological constraints from the Dark Energy Survey Supernova Program using the 3 year Spectroscopic Sample

The Dark Energy Survey (DES) is using four probes to investigate the dynamics of the expansion of the Universe. The DES Supernova Program (DES-SN) is observing 27 square degrees with a 6-day cadence to obtain a large sample of type Ia supernovae for cosmology. In collaboration with DES, the Australian Dark Energy Survey (OzDES) is using the AAT to obtain redshifts and classications for objects in the DES elds. While probing dark energy using type Ia supernovae is the primary aim of the supernova survey, the observing strategy enables us to conduct a number of other investigations, such as AGN reverberation mapping and galactic evolution studies. We present preliminary cosmological constraints from the rst 3-years of the DES-SN survey. The sample contains 206 spectroscopically conrmed Type Ia Supernovae (0:02 < z < 0:9) discovered during the rst 3 years of the DES-SN. The photometric calibration, scene modeling photometric pipeline, additional low-z supernovae samples (z < 0:1), as well as the cosmological results and systematics analysis are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Online Static Load Model Estimation in Distribution Systems: Preprint

The paper focuses on parameter identification for time varying voltage dependent polynomial load models, namely the constant impedance (Z), constant current (I), and constant power (P), in the distribution systems. Typically, parameter identification has been done for aggregated loads at substations for the transmission planning studies. Given the higher voltage volatility faced by active distribution systems, this paper takes the load model estimation to the distribution networks. The paper assumes the presence of measurements at the distribution nodes from various sources, each at varying temporal resolutions. Least squares estimation (LSE) method with bounded variables is used to convert the measurements into ZIP parameter estimations for loads at various locations of the feeder. The results and discussions focus on some of the estimation issues faced in a distribution system due to varying voltage sensitivities of loads along a feeder, measurement resolution, impact of window size and sampling rate of measurement data, and the use of dynamic simulations to create synthetic measurement data in the absence of real ones.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Atomistic simulations of temperature and direction dependent threshold displacement energies in α - and γ -uranium

We performed a systematic study of the threshold displacement energy (E d ) in metallic uranium as a function of both the recoil direction and temperature using Molecular Dynamics simulations. We developed a novel orientation sampling scheme that utilizes crystallographic symmetrical geodesic grids to select directions from the orientation fundamental zone to study the directional dependency. Additionally, we studied the temperature dependency by considering both the α-uranium phase, corresponding to the ground state for temperatures ranging from 0 K to 600 K, and the γ-uranium phase, corresponding to high-temperature state for temperatures above 900 K. In this study, we compared several definitions of the threshold energy: a direction-specific threshold displacement energy (E d (θ,Φ)), an angle-averaged threshold energy ($E_d^{ave}$), a production probability threshold displacement energy ($E_d^{pp}$), and a defect count threshold displacement energy ($E_d^{dc}$). The direction-specific threshold displacement energies showed large angular anisotropy and variations in E d results in accordance with crystallographic considerations. Specifically, preferred defect channeling directions were observed in the [120], [1$\bar{2}$0], [1$\bar{1}$1] directions for the α-uranium, and [001], [111] directions for the γ-uranium. The production probability threshold displacement energy ($E_d^{pp}$) is calculated as approximately 99.2659 eV at 10 K (α-U), 103.4980 eV at 300 K (α-U), 76.0915 eV at 600 K (α-U), and 42.9929 eV at 900 K (γ-U). With exception of those calculated at 10 K, threshold displacement energies decrease with increasing temperature. Analyses of the stable defect structures showed that the most commonly observed interstitial configuration in α-uranium consists of a ( 0 1 0 ) dumbbell-like interstitial; while in γ-uranium no preferential defect configuration could be identified due to thermally-induced lattice instabilities at the elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Collective Nanoparticle Dynamics Associated with Bridging Network Formation in Model Polymer Nanocomposites

The addition of nanoparticles (NPs) to polymers is a powerful method to improve the mechanical and other properties of macromolecular materials. Such hybrid polymer–particle systems are also rich in fundamental soft matter physics. Among several factors contributing to mechanical reinforcement, a polymer-mediated NP network is considered to be the most important in polymer nanocomposites (PNCs). Here, we present an integrated experimental–theoretical study of the collective NP dynamics in model PNCs using X-ray photon correlation spectroscopy and microscopic statistical mechanics theory. Silica NPs dispersed in unentangled or entangled poly(2-vinylpyridine) matrices over a range of NP loadings are used. Static collective structure factors of the NP subsystems at temperatures above the bulk glass transition temperature reveal the formation of a network-like microstructure via polymer-mediated bridges at high NP loadings above the percolation threshold. The NP collective relaxation times are up to 3 orders of magnitude longer than the self-diffusion limit of isolated NPs and display a rich dependence with observation wavevector and NP loading. A mode-coupling theory dynamical analysis that incorporates the static polymer-mediated bridging structure and collective motions of NPs is performed. It captures well both the observed scattering wavevector and NP loading dependences of the collective NP dynamics in the unentangled polymer matrix, with modest quantitative deviations emerging for the entangled PNC samples. Here, we identify an unusual and weak temperature dependence of collective NP dynamics, in qualitative contrast with the mechanical response. Hence, the present study has revealed key aspects of the collective motions of NPs connected by polymer bridges in contact with a viscous adsorbing polymer medium and identifies some outstanding remaining challenges for the theoretical understanding of these complex soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Metal-embedded fiber optic sensor packaging and signal demodulation scheme towards high-frequency dynamic measurements in harsh environments

Optical fiber-based sensors are commonly used for industrial monitoring and control processes due to their small size, resistance to electromagnetic interference, and ability to perform a wide variety of high-precision measurements. However, implementing optical fiber sensors in harsh environments is challenging because they are small and fragile. Proper packaging of fiber-optic sensors could extend their use to harsh environments, including at high temperature and under high radiation. Furthermore, conventional fiber optic-based measurement systems often use computationally expensive signal processing algorithms which hinder their use in high-frequency dynamic applications. This work reports on the design of an optical fiber-pressure sensor system based on low-coherence interferometry that uses a metal-embedded optical fiber to provide a robust sensor package. Additionally, a novel phase demodulation scheme is proposed to extract length changes from the deformation of a thin diaphragm within a Fabry–Pérot cavity to measure pressure. The sensor has been tested to ±100 kPa, has a theoretical linear response over a 270 kPa dynamic range (24 dB maximum signal-to-noise ratio), and can resolve pressure transients up to 3910 kPa/s. Sampling at 100 kHz, the present sensor can resolve 2 kPa dynamic pressures at frequencies up to 2 kHz. Faster transients on the order of tens to hundreds of kHz can theoretically be resolved at the expense of decreasing the maximum resolvable amplitude. A methodology for designing a LCI pressure sensor for a given application is outlined based on the limitations imposed by the Nyquist criterion, the diaphragm's resonant frequency, the LCI optoelectronics, and the phase demodulation scheme. The sensor is the first to implement a low-coherence light source and a Fabry–Pérot interferometer designed to provide real-time high-fidelity pressure measurements using a metal-embedded optical fiber. The demonstrated sensor provides a platform for sensing in harsh conditions such as in nuclear and energy applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

SIMS CHARACTERIZATION OF NITROGEN DOPING OF LCLS-II-HE PRODUCTION CAVITIES

The thermal diffusion of nitrogen into the surface of niobium has been shown to yield superior low-loss SRF performance. An effective solution was identified and promptly employed in the production of cryomodules for LCLS-II. With added experience and R&D, a modified process was chosen for use in the upgrade for LCLS-II-HE. Largely motivated by this circumstance, supporting research has significantly refined the technique for making calibrated secondary ion mass spectrometry (SIMS) measurements of the N concentration depth profiles produced by production processes. Standardized reference samples were included with four HE production cavities in their N-doping furnace runs. We report the calibrated dynamic SIMS depth profiles of N, C, and O for these samples, together with the cryogenic acceptance test performance of the associated cavities. Interpretation and comparison with similar samples acquired in other furnaces highlights the importance of intentional process quality control of furnace conditions.

Reece, Charles↗
DOE OSTI2023

SIMS CHARACTERIZATION OF NITROGEN DOPING OF LCLS-II-HE PRODUCTION CAVITIES

The thermal diffusion of nitrogen into the surface of niobium has been shown to yield superior low-loss SRF performance. An effective solution was identified and promptly employed in the production of cryomodules for LCLS-II. With added experience and R&D, a modified process was chosen for use in the upgrade for LCLS-II-HE. Largely motivated by this circumstance, supporting research has significantly refined the technique for making calibrated secondary ion mass spectrometry (SIMS) measurements of the N concentration depth profiles produced by production processes. Standardized reference samples were included with four HE production cavities in their N-doping furnace runs. We report the calibrated dynamic SIMS depth profiles of N, C, and O for these samples, together with the cryogenic acceptance test performance of the associated cavities. Interpretation and comparison with similar samples acquired in other furnaces highlights the importance of intentional process quality control of furnace conditions.

Reece, Charles↗
DOE OSTI2023

Determining the biogeochemical transformations of organic matter composition in rivers using molecular signatures

Inland waters are hotspots for biogeochemical activity, but the environmental and biological factors that govern the transformation of organic matter (OM) flowing through them are still poorly constrained. Here we evaluate data from a crowdsourced sampling campaign led by the Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) consortium to investigate broad continental-scale trends in OM composition compared to localized events that influence biogeochemical transformations. Samples from two different OM compartments, sediments and surface water, were collected from 97 streams throughout the Northern Hemisphere and analyzed to identify differences in biogeochemical processes involved in OM transformations. By using dimensional reduction techniques, we identified that putative biogeochemical transformations and microbial respiration rates vary across sediment and surface water along river continua independent of latitude (18°N–68°N). In contrast, we reveal small- and large-scale patterns in OM composition related to local (sediment vs. water column) and reach (stream order, latitude) characteristics. These patterns lay the foundation to modeling the linkage between ecological processes and biogeochemical signals. We further showed how spatial, physical, and biogeochemical factors influence the reactivity of the two OM pools in local reaches yet find emergent broad-scale patterns between OM concentrations and stream order. OM processing will likely change as hydrologic flow regimes shift and vertical mixing occurs on different spatial and temporal scales. As our planet continues to warm and the timing and magnitude of surface and subsurface flows shift, understanding changes in OM cycling across hydrologic systems is critical, given the unknown broad-scale responses and consequences for riverine OM.

rivers↗
DOE OSTI2018

Effect of Ag Addition on the Surface Topography and the Vibrational Dynamics of MgB{sub 2}

We fabricated MgB{sub 2} samples with Ag additions using in situ solid-state reaction via a single-step sintering to study the effect of Ag on the structural, vibration, and superconducting properties of MgB{sub 2} samples. Ag addition to MgB{sub 2} resulted in a significant improvement in J{sub c} although no appreciable effect was observed in the lattice parameters and the superconducting transition temperature T{sub c}. Dramatic increase in the grain size was observed with Ag addition and topographic measurements with atomic force microscopy revealed the formation of Ag–Mg nanoparticles 5–20 nm in size at 2 and 4 wt% Ag additions. The fact that these samples showed high J{sub c} values suggests that the nanoparticles formed as a result of Ag addition are responsible for enhanced flux pinning. Raman spectroscopy measurements showed that Ag additions also increased disorder in the system and thereby affected the line width of the Raman active E{sub 2g} mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids

The mechanisms of tensile deformation and fracture of carbon fibers are investigated in large-scale molecular dynamics simulations. The simulations performed for computational samples with different structural characteristics enable analysis of the structural sensitivity of the mechanical properties. It is found that the carbon fiber nanostructure can be represented by a fine (nanoscale) mixture of stiff and soft regions. Despite the nanoscale structural heterogeneity of the computational fibers, their fracture strain and tensile strength exceed the experimental values by almost an order of magnitude. Here, this observation is explained by the ability of the carbon fiber nanostructure, largely consisting of curved and folded layers of turbostratic carbon, to exhibit continuous nanoscale load redistribution during the deformation. The transient, fluid nature of a percolating cluster of stress-holding structural elements prevents stress localization at the early stage of the deformation and enables the fiber nanostructure to adapt to the increasing load. Overall, the results of the simulations suggest that the design of advanced carbon fiber manufacturing and post-processing methods focused on the elimination of critical mesoscopic structural defects (internal voids, foreign inclusions, and surface flaws) can yield a substantial increase in the strength and fracture strain of carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Correction of Specimen Strain Measurement in Kolsky Tension Bar Experiments on Work-Hardening Materials

Cylindrical dog-bone (or dumbbell) shaped samples have become a common design for dynamic tensile tests of ductile materials with a Kolsky tension bar. When a direct measurement of displacement between the bar ends is used to reveal the specimen strain, the actual strain in the specimen gage section is overestimated due to strain in the specimen shoulder and needs to be corrected. The currently available correction method works well for elastic-perfectly plastic materials but may not be applicable to materials that exhibit significant work-hardening behavior. Here, we developed a new specimen strain correction method for materials possessing an elastic-plastic with linear work-hardening stress-strain response. A Kolsky tension bar test of a Fe-49Co-2V alloy (known by trade names Hiperco and Permendur) was used to demonstrate the new specimen strain correction method. This new correction method was also used to correct specimen strains in Kolsky tension bar experiments on two other materials: 4140 alloy, and 304L-VAR stainless steel, which had different work-hardening behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculating the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Effect of solution chemistry on the iodine release from iodoapatite in aqueous environments

To ensure the safe disposal of nuclear waste, understanding the release process of radionuclides retained in the nuclear waste forms is of vital importance. Iodoapatite Pb 9.85 (VO 4 ) 6 I 1.7 , a potential waste form for iodine-129, was selected as a model system for ceramic waste forms in this study to understand the effect of aqueous species on iodine release. Semi-dynamic leaching tests were conducted on bulk samples in cap-sealed Teflon vessels with 0.1 mol/L NaCl, Na 2 CO 3 , Na 3 PO 4 , and Na 2 SO 4 solutions under 90 °C, fixed sample surface area to solution volume ratio of 5/m, and periodic replacement of leaching solutions. The reacted solutions were then analyzed by Inductively Coupled Plasma-Mass Spectrometry and Inductively Coupled Plasma-Optical Emission Spectrometry; the leached surfaces were characterized by X-ray diffraction, scanning electron microscopy, and infrared spectroscopy. The finding shows that, compared to deionized water, the ion-rich solutions enhanced the iodine release as a result of the increased ionic strength, reduced activity coefficient of dissolved species, and increased solution pH. Surface reactions can lead to the formations of secondary phases by ion-exchange and precipitation. These findings indicate that an ion-rich environment in the geological repository can be detrimental to the disposal safety of the nuclear waste form.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A novel high-temperature MAS probe with optimized temperature gradient across sample rotor for in-situ monitoring of high-temperature high-pressure chemical reactions

We present a novel nuclear magnetic resonance (NMR) probe design focused on optimizing the temperature gradient across the sample for high temperature magic angle spinning (MAS) experiments using standard rotors. Computational flow dynamics (CFD) simulations were used to assess and optimize the temperature gradient across the sample under MAS conditions. The chemical shift and linewidth of 207 Pb direct polarization in lead nitrate were used to calibrate the sample temperature and temperature gradient, respectively. A temperature gradient of less than 3 °C across the sample was obtained by heating bearing gas flows and adjusting its temperature and flow rate during variable temperature (VT) experiments. A maximum temperature of 350 °C was achieved in this probe using a Varian 5 mm MAS rotor with standard Vespel drive tips and end caps. Time-resolved 13 C and 1 H MAS NMR experiments were performed at 325 °C and 60 bar to monitor an in-situ mixed phase reverse water gas shift reaction, industrial synthesis of CH 3 OH from a mixture of CO 2 and H 2 with a Cu/ZnO/Al 2 O 3 catalyst, demonstrating the first in-situ NMR monitoring of a chemical system at temperatures higher than 250 °C in a pressurized environment. Lastly, the combination of this high-temperature probe and high-pressure rotors will allow for in-situ NMR studies of a great variety of chemical reactions that are inaccessible to conventional NMR setup.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Atomistic Characterization of Gramicidin Channel Formation

We investigated gramicidin A (gA) subunit dimerization in lipid bilayers using microsecond-long replica-exchange umbrella sampling simulations, millisecond-long unbiased molecular dynamics simulations, and machine learning. Our simulations led to a dimer structure that is indistinguishable from the experimentally determined gA channel structures, with the two gA subunits joined by six hydrogen bonds (6HB). The simulations also uncovered two additional dimer structures, with different gA–gA stacking orientations that were stabilized by four or two hydrogen bonds (4HB or 2HB). When examining the temporal evolution of the dimerization, we found that two bilayer-inserted gA subunits can form the 6HB dimer directly, with no discernible intermediate states, as well as through paths that involve the 2HB and 4HB dimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

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

Accurate and Efficient Prediction of p K w in Aqueous Electrolytes Using Local Electrostatic Potentials

The K w =10 -pK w in aqueous electrolytes exhibit significant variations as a function of ion concentration. This behavior is not well-described by the Pitzer model, particularly at high concentrations. Here, we provide a molecular interpretation of the concentration dependent trends in p K w and develop a new method that accurately predicts the dissociation constant based upon the local electrostatic potential of the water oxygen that is determined by its nearest neighbors. The method is computationally efficient, relying only upon sampling of the local configurations (via molecular dynamics) and a small set of experimentally measured p K w . It is extensible to a range of salt compositions and the molecular understanding of the local potentials provides new routes toward the development of electrolytes with tailored physicochemical properties like p K w .

anions↗