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At least 145 records · Page 8

All sources NASA NTRS DOE OSTI

DOE OSTI2018

Study on dielectric behavior and harvesting properties of new Ba0.5Sr0.4Ca0.1TiO3/poly(ether imide) composite films

Highlights: • 1% Nb{sub 2}O{sub 5} doped Ba{sub 0.5}Sr{sub 0.4}Ca{sub 0.1}TiO{sub 3} particles (BST) were prepared and characterized. • BST/poly(ether imide) composite films were prepared. • The composite films were flexible and exhibited high thermal stability. • The dielectric constant values of the films increased by introducing BST particles. • The films exhibit the ability to generate electrical energy from mechanical one. - Abstract: Barium strontium titanate particles with composition of Ba{sub 0.5}Sr{sub 0.4}Ca{sub 0.1}TiO{sub 3} were prepared by sol-gel method and doped with 1% Nb{sub 2}O{sub 5}. Poly(ether imide) composite films were obtained by mixing particles into a poly(amic acid) solution and casting onto glass plates followed by thermal treatment. The films were investigated by Fourier transform of infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy and broadband dielectric spectroscopy. They exhibited good thermal stability having the initial decomposition temperature above 773 K. The dielectric constant was in the range of 3.08–4.17 (room temperature and 1 kHz), and the dielectric loss maintained low values over a large interval of frequency and temperature. The subglass transitions γ and β, the α-relaxation corresponding to the glass transition and the conductivity process of the composite films were evidenced and correlated with the particle content. The ability to generate electrical energy on mechanical impulse was also evaluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2002

A New Domain Decomposition Approach for the Gust Response Problem

A domain decomposition method is developed for solving the aerodynamic/aeroacoustic problem of an airfoil in a vortical gust. The computational domain is divided into inner and outer regions wherein the governing equations are cast in different forms suitable for accurate computations in each region. Boundary conditions which ensure continuity of pressure and velocity are imposed along the interface separating the two regions. A numerical study is presented for reduced frequencies ranging from 0.1 to 3.0. It is seen that the domain decomposition approach in providing robust and grid independent solutions.

Scott, James R.↗

DOE OSTI2023

An Infinite Domain 3D Poisson Solver Based on the Barnes-Hut Algorithm

We present a domain decomposition method for the solution of the 3D Poisson equation with infinite domain boundary conditions. The method is based on an application of the Barnes-Hut tree particle scheme adapted to gridded data. Long range interactions are computed using the first two terms in the Cartesian multipole expansion of Green’s function convoluted with the charge while short range computations are performed using Hockney’s domain doubling algorithm. A standard domain decomposition strategy requires O(N 2 ) applications of Hockney’s algorithm, where N is the number of subdomains that intersect that charge support, while in the present approach only O(Nlog 2 N) such computations suffice. The discretization scheme employed is a sixth order Mehrstellen approximation of the 3D Laplace opera tor. The method exhibits satisfactory accuracy at a substantially reduced computational cost compared to the full domain decomposition Hockney’s algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

PFAS remediation: Evaluating the infrared spectra of complex gaseous mixtures to determine the efficacy of thermal decomposition of PFAS

Due to their widespread production and known environmental contamination, the need for the detection and remediation of per- and polyfluoroalkyl substances (PFAS) has grown quickly. While destructive thermal treatment of PFAS at low temperatures (e.g., 200 to 500oC) is of interest due to lower energy and infrastructure requirements, the range of possible degradation products remains underexplored. To better understand the low temperature decomposition of PFAS species, we have coupled gas-phase infrared spectroscopy with a multivariate curve resolution (MCR) analysis and a database of high-resolution PFAS infrared reference spectra to detect and quantify a complex mixture resulting from potassium perfluorooctanesulfonate (PFOS-K) decomposition. Nine prevalent decomposition products (namely smaller perfluorocarbon species) are identified and quantified.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Colloidal Germanium Quantum Dots with Broadly Tunable Size and Light Emission

Germanium (Ge) colloidal quantum dots (CQDs) were synthesized by thermal decomposition of GeI 2 using capping ligand mixtures of oleylamine (OAm), octadecene (ODE), and trioctylphosphine (TOP). Average diameters could be tuned across a wide range, from 3 to 18 nm, by adjusting reactant concentrations, heating rates, and reaction temperatures. OAm promotes decomposition of GeI 2 to Ge and serves as a weakly bound capping ligand. ODE displaces OAm during the reaction to terminate particle growth and prevent surface oxidation. TOP is necessary for obtaining nanocrystals larger than 11 nm. In conclusion, the Ge CQDs have relatively narrow size distributions and exhibit size-dependent, band-edge photoluminescence (PL), with peak energies from 0.8 to 1.34 eV, across a wide spectral range in the infrared (IR).

Noh, Jungchul [Univ. of Texas, Austin, TX (United ↗

DOE OSTI2025

What regulates decomposition in agroecosystems? Insights from reading the tea leaves

Litter decomposition is a critical Earth process, recycling nutrients and setting a portion of plant tissue on a path toward soil organic matter. Despite this importance, we still lack a good understanding of local factors that regulate decomposition, especially in agroecosystems where management plays an outsized role. Using a narrow range of climate and soils, we buried 1,308 pre-manufactured “litter bags” of differing residue quality (i.e., green and rooibos tea leaves) in 109 plots across several management practices to (1) explore the local controls on decomposition in agroecosystems and (2) test the robustness of the Tea Bag Index (TBI). We found that management practices intended to increase soil ecosystem services, that is, soil health, altered the decomposition of both teas. For example, adding nitrogen fertilizer and implementing perennial cropping decreased the extent of green tea decomposition (carbon-to-nitrogen ratio, or C:N = 12.8). No-tillage increased, but perennial cropping decreased, the rate of rooibos tea decomposition (C:N = 50.1). Cropped prairie accelerated green tea decomposition and increased the extent of red tea decomposition. A random forest regression model showed that soil temperature was the strongest predictor of green tea decomposition, but a soil health score also played a significant role in predicting the mass remaining. Soil texture and nutrient availability best predicted rooibos tea decomposition. Finer textured soils seemed to decelerate rooibos decomposition but increased the extent of decomposition. Furthermore, we demonstrated that the TBI metrics correlated somewhat well with empirically derived decomposition constants and were similarly sensitive to the effects of management. Still, the green tea stabilization factor had a substantial prediction bias. Our study increased our basic understanding of what regulates decomposition in agroecosystems. It also showed that the TBI can be a scientifically rigorous citizen science approach to monitoring changes in soil health.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Influence of biodiesel decomposition chemistry on elastomer compatibility

Here, the compatibility of biodiesel blends with five common elastomers (acrylonitrile rubber or NBR, fluorocarbon, neoprene, ethylene propylene diene monomer or EPDM, and silicone) was assessed using Hansen solubility parameters. A solubility analysis was performed over the full diesel blend range and the model used methyl hydroperoxide, acetaldehyde, and formic acid to represent the decomposition products of biodiesel. An empirical study was also conducted to determine the efficacy of the approach to predict the volume swell of elastomers. This study included the influence of biodiesel with acetaldehyde and formic acid. The solubility model showed good agreement with measured volumes for fluorocarbon, neoprene, EPDM, and silicone. However, solubility curves for NBR did not reflect the measured volume changes, and therefore the solubility parameters used for NBR in this study are not considered reliable. The results showed that formic acid caused higher swelling in NBR, fluorocarbon, neoprene, and silicone than did acetaldehyde. For EPDM, the measured volume decreased with both biodiesel concentration and the addition of formic acid.

09 BIOMASS FUELS↗

DOE OSTI2014

Chemical Stability of Molten 2,4,6-trinitrotoluene at High Pressure

N/A

Dattelbaum, D.↗

DOE OSTI2015

A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH{sub 2}OO and anti/syn-CH{sub 3}C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH{sub 2}OO and anti-CH{sub 3}C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH{sub 3}C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C–H bonds. For syn-CH{sub 3}C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH{sub 3} group by the terminal O atom producing CH{sub 2}C(H)O–OH. At 298 K, the intramolecular insertion process in CH{sub 2}OO was found to be 600 times faster than the commonly assumed ring-closing reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Wood pellets, what else? Greenhouse gas parity times of European electricity from wood pellets produced in the south‐eastern United States using different softwood feedstocks

Abstract Several EU countries import wood pellets from the south‐eastern United States. The imported wood pellets are (co‐)fired in power plants with the aim of reducing overall greenhouse gas ( GHG ) emissions from electricity and meeting EU renewable energy targets. To assess whether GHG emissions are reduced and on what timescale, we construct the GHG balance of wood‐pellet electricity. This GHG balance consists of supply chain and combustion GHG emissions, carbon sequestration during biomass growth and avoided GHG emissions through replacing fossil electricity. We investigate wood pellets from four softwood feedstock types: small roundwood, commercial thinnings, harvest residues and mill residues. Per feedstock, the GHG balance of wood‐pellet electricity is compared against those of alternative scenarios. Alternative scenarios are combinations of alternative fates of the feedstock materials, such as in‐forest decomposition, or the production of paper or wood panels like oriented strand board ( OSB ). Alternative scenario composition depends on feedstock type and local demand for this feedstock. Results indicate that the GHG balance of wood‐pellet electricity equals that of alternative scenarios within 0–21 years (the GHG parity time), after which wood‐pellet electricity has sustained climate benefits. Parity times increase by a maximum of 12 years when varying key variables (emissions associated with paper and panels, soil carbon increase via feedstock decomposition, wood‐pellet electricity supply chain emissions) within maximum plausible ranges. Using commercial thinnings, harvest residues or mill residues as feedstock leads to the shortest GHG parity times (0–6 years) and fastest GHG benefits from wood‐pellet electricity. We find shorter GHG parity times than previous studies, for we use a novel approach that differentiates feedstocks and considers alternative scenarios based on (combinations of) alternative feedstock fates , rather than on alternative land uses. This novel approach is relevant for bioenergy derived from low‐value feedstocks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

MO-FG-CAMPUS-IeP1-02: Dose Reduction in Contrast-Enhanced Digital Mammography Using a Photon-Counting Detector

Purpose: Photon-counting detectors (PCDs) allow multi-energy X-ray imaging without additional exposures and spectral overlap. This capability results in the improvement of accuracy of material decomposition for dual-energy X-ray imaging and the reduction of radiation dose. In this study, the PCD-based contrast-enhanced dual-energy mammography (CEDM) was compared with the conventional CDEM in terms of radiation dose, image quality and accuracy of material decomposition. Methods: A dual-energy model was designed by using Beer-Lambert’s law and rational inverse fitting function for decomposing materials from a polychromatic X-ray source. A cadmium zinc telluride (CZT)-based PCD, which has five energy thresholds, and iodine solutions included in a 3D half-cylindrical phantom, which composed of 50% glandular and 50% adipose tissues, were simulated by using a Monte Carlo simulation tool. The low- and high-energy images were obtained in accordance with the clinical exposure conditions for the conventional CDEM. Energy bins of 20–33 and 34–50 keV were defined from X-ray energy spectra simulated at 50 kVp with different dose levels for implementing the PCD-based CDEM. The dual-energy mammographic techniques were compared by means of absorbed dose, noise property and normalized root-mean-square error (NRMSE). Results: Comparing to the conventional CEDM, the iodine solutions were clearly decomposed for the PCD-based CEDM. Although the radiation dose for the PCD-based CDEM was lower than that for the conventional CEDM, the PCD-based CDEM improved the noise property and accuracy of decomposition images. Conclusion: This study demonstrates that the PCD-based CDEM allows the quantitative material decomposition, and reduces radiation dose in comparison with the conventional CDEM. Therefore, the PCD-based CDEM is able to provide useful information for detecting breast tumor and enhancing diagnostic accuracy in mammography.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

ENSIGN

ENSIGN is a data analytics software package offering a modern unsupervised machine learning solution for scalable discovery in Big Data. The analytics in ENSIGN are based on an advanced mathematical tool called tensor decomposition and they are optimized to run efficiently on a range of computing platforms (from small multicore Desktop platforms to large Supercomputing clusters and novel high-end memory-driven computing platforms such as HPE Superdome Flex). ENSIGN enables the user to extract deep insights from the entirety of massive-scale (100s of Gigabytes or Terabytes scale) multidimensional data. ENSIGN uncovers latent patterns in data without the user having to specify or describe what the patterns are; the user, in the first place, may not even know such patterns existed and that they have to look for such patterns. The insights gained from ENSIGN could be trailheads that can be used as starting points for deeper forensic investigation.

Baskaran, Muthu↗

DOE OSTI2022

ENSIGN

Baskaran, Muthu↗

NASA NTRS1972

Electrothermal hydrazine thruster development.

Results of testing of several electrically-heated, thermal-decomposition hydrazine thrustors in the 5- to 70-mlb thrust range. Propellant supply pressures are compatible with those typical of larger catalytic thrustors. With a 5-W power input, pulsed specific impulse varies from about 165 to 215 sec, depending on duty cycle. The thrustors yield highly reproducible 1-mlb-sec impulse bits with 50-msec command pulse widths. The steady-state specific impulse exceeds 230 sec for thrust levels above 10 mlb.

Murch, C. K.↗

NASA NTRS1981

Photolysis of CH4-NH3 mixtures and PH3 as models for the photochemical transformations on the primitive earth and Jupiter

Methane, ammonia and phosphine are some of the possible constituents of the atmospheres of the Jovian planets and their satellites. Photolysis of NH3 in the presence of CH4 at 185 nm in the temperature range of 25 C to -100 C results in the decomposition of CH4. The reaction is inhibited by added H2 or SF6. These findings are consistent with the reaction of hot hydrogen atoms with CH4 to give the CH3 radical. P2H4 is the initial product formed by the photolysis of PH3 at 206 nm. Kinetic studies established that it is the intermediate in the formation of P4 from PH3. The potential significance of these reactions to the atmospheric photochemistry of the Jovian planets and moons is discussed.

Ferris, J. P.↗

NASA NTRS2014

Thermal Decomposition of Calcium Perchlorate/Iron-Mineral Mixtures: Implications of the Evolved Oxygen from the Rocknest Eolian Deposit in Gale Crater, Mars

A major oxygen release between 300 and 500 C was detected by the Mars Curiosity Rover Sample Analysis at Mars (SAM) instrument at the Rocknest eolian deposit. Thermal decomposition of perchlorate (ClO4-) salts in the Rocknest samples are a possible explanation for this evolved oxygen release. Releative to Na-, K-, Mg-, and Fe-perchlorate, the thermal decomposition of Ca-perchlorate in laboratory experiments released O2 in the temperature range (400-500degC) closest to the O2 release temperatures observed for the Rocknest material. Furthermore, calcium perchlorate could have been the source of Cl in the chlorinated-hydrocarbons species that were detected by SAM. Different components in the Martian soil could affect the decomposition temperature of calcium per-chlorate or another oxychlorine species. This interaction of the two components in the soil could result in O2 release temperatures consistent with those detected by SAM in the Rocknest materials. The decomposition temperatures of various alkali metal perchlorates are known to decrease in the presence of a catalyst. The objective of this work is to investigate catalytic interactions on calcium perchlorate from various iron-bearing minerals known to be present in the Rocknest material

Bruck, A. M.↗

DOE OSTI2018

Dynamic Load Balancing Based on Constrained K-D Tree Decomposition for Parallel Particle Tracing

Particle tracing is a fundamental technique in flow field data visualization. In this work, we present a novel dynamic load balancing method for parallel particle tracing. Specifically, we employ a constrained k-d tree decomposition approach to dynamically redistribute tasks among processes. Each process is initially assigned a regularly partitioned block along with duplicated ghost layer under the memory limit. During particle tracing, the k-d tree decomposition is dynamically performed by constraining the cutting planes in the overlap range of duplicated data. This ensures that each process is reassigned particles as even as possible, and on the other hand the new assigned particles for a process always locate in its block. Result shows good load balance and high efficiency of our method.

Zhang, Jiang↗

DOE OSTI2023

Parallelized domain decomposition for multi-dimensional Lagrangian random walk mass-transfer particle tracking schemes

Lagrangian particle tracking schemes allow a wide range of flow and transport processes to be simulated accurately, but a major challenge is numerically implementing the inter-particle interactions in an efficient manner. This article develops a multi-dimensional, parallelized domain decomposition (DDC) strategy for mass-transfer particle tracking (MTPT) methods in which particles exchange mass dynamically. We show that this can be efficiently parallelized by employing large numbers of CPU cores to accelerate run times. In order to validate the approach and our theoretical predictions we focus our efforts on a well-known benchmark problem with pure diffusion, where analytical solutions in any number of dimensions are well established. In this work, we investigate different procedures for “tiling” the domain in two and three dimensions (2-D and 3-D), as this type of formal DDC construction is currently limited to 1-D. An optimal tiling is prescribed based on physical problem parameters and the number of available CPU cores, as each tiling provides distinct results in both accuracy and run time. We further extend the most efficient technique to 3-D for comparison, leading to an analytical discussion of the effect of dimensionality on strategies for implementing DDC schemes. Increasing computational resources (cores) within the DDC method produces a trade-off between inter-node communication and on-node work. For an optimally subdivided diffusion problem, the 2-D parallelized algorithm achieves nearly perfect linear speedup in comparison with the serial run-up to around 2700 cores, reducing a 5 h simulation to 8 s, while the 3-D algorithm maintains appreciable speedup up to 1700 cores.

97 MATHEMATICS AND COMPUTING↗