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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Insights into co-pyrolysis of polyethylene terephthalate and polyamide 6 mixture through experiments, kinetic modeling and machine learning

The non-isothermal pyrolysis of polyethylene terephthalate (PET), polyamide 6 (PA6), and their mixtures was studied in a thermogravimetric analyzer at different heating rates. Temperature of maximum decomposition (T max ) decreased by 25–45 °C and 35–55 °C for the PET:PA6 mixtures (3:1, 1:1, 1:3) compared to PET and PA6, respectively. The kinetic analysis was initially carried out using isoconversional method. However, the dependency of activation energy on conversion was observed for the co-pyrolysis of PET and PA6 that suggested the occurrence of multi-step reactions in the mixtures. Distributed activation energy model (DAEM) was used in this study to describe the multistep reactions occurring during pyrolysis of PET:PA6 mixtures. Here, in this work, a four-parallel reaction DAEM was developed to describe the pyrolysis kinetics of PET:PA6 mixtures. The apparent mean activation energies (E o ) for PET, PA6, and mixtures varied in the range of 244–255, 140–215, and 138–255 kJ mol –1 , respectively. The mass loss profiles of PET and PA6 mixtures were also modeled using artificial neural network (ANN). Out of 155 ANN models, the best prediction was made by ANN511 with R 2 greater than 0.997 for both test and unseen data. The interaction effects observed through TGA experiments and subsequent kinetic analysis were further assessed in terms of product composition using analytical pyrolysis coupled with gas chromatograph/mass spectrometer (Py-GC/MS). Co-pyrolysis of PET and PA6 resulted in the formation of new aromatic compounds with nitrogen-containing functional groups, which were not detected when PET or PA6 were pyrolyzed individually.

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

KKT Preconditioners for PDE-Constrained Optimization with the Helmholtz Equation

This paper considers preconditioners for the linear systems that arise from optimal control and inverse problems involving the Helmholtz equation. Specifically, we explore an all-at-once approach. The main contribution centers on the analysis of two block preconditioners. Variations of these preconditioners have been proposed and analyzed in prior works for optimal control problems where the underlying partial differential equation is a Laplace-like operator. In this paper, we extend some of the prior convergence results to Helmholtz-based optimization applications. Our analysis examines situations where control variables and observations are restricted to subregions of the computational domain. We prove that solver convergence rates do not deteriorate as the mesh is refined or as the wavenumber increases. More specifically, for one of the preconditioners we prove accelerated convergence as the wavenumber increases. Additionally, in situations where the control and observation subregions are disjoint, we observe that solver convergence rates have a weak dependence on the regularization parameter. We give a partial analysis of this behavior. We illustrate the performance of the preconditioners on control problems motivated by acoustic testing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Numerical analysis of a time discretized method for nonlinear filtering problem with Lévy process observations

Abstract In this paper, we consider a nonlinear filtering model with observations driven by correlated Wiener processes and point processes. We first derive a Zakai equation whose solution is an unnormalized probability density function of the filter solution. Then, we apply a splitting-up technique to decompose the Zakai equation into three stochastic differential equations, based on which we construct a splitting-up approximate solution and prove its half-order convergence. Furthermore, we apply a finite difference method to construct a time semi-discrete approximate solution to the splitting-up system and prove its half-order convergence to the exact solution of the Zakai equation. Finally, we present some numerical experiments to demonstrate the theoretical analysis.

Mathematics↗
DOE OSTI2015

Phase-resolved NuSTAR and Swift-XRT observations of magnetar 4U 0142+61

We present temporal and spectral analysis of simultaneous 0.5–79 keV Swift-XRT and Nuclear Spectroscopic Telescope Array observations of the magnetar 4U 0142+61. The pulse profile changes significantly with photon energy between 3 and 35 keV. The pulse fraction increases with energy, reaching a value of ≈20%, similar to that observed in 1E 1841–045 and much lower than the ≈80% pulse fraction observed in 1E 2259+586. We do not detect the 55 ks phase modulation reported in previous Suzaku-HXD observations. The phase-averaged spectrum of 4U 0142+61 above 20 keV is dominated by a hard power law (PL) with a photon index Γ{sub H}∼0.65, and the spectrum below 20 keV can be described by two blackbodies, a blackbody plus a soft PL, or by a Comptonized blackbody model. We study the full phase-resolved spectra using the e{sup ±} outflow model of Beloborodov. Our results are consistent with the parameters of the active j-bundle derived from INTEGRAL data by Hascoët et al. We find that a significant degeneracy appears in the inferred parameters if the footprint of the j-bundle is allowed to be a thin ring instead of a polar cap. The degeneracy is reduced when the footprint is required to be the hot spot inferred from the soft X-ray data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Biogeochemistry of the Antrim Shale Natural Gas Reservoir

The Antrim Shale, located in the Michigan Basin, United States (U.S.), is a major U.S. shale play having produced over 2.5 Trillion Cubic Feet (Tcf) of unconventional shale natural gas as of 2010. The shallow nature of this formation sets it apart from other, more characterized unconventional shale gas plays. The depth of gas production of the Antrim ranges from approximately 150 to 600 m and it is typically vertically drilled, contrary to deeper, horizontally drilled shales. A thorough understanding of the biogeochemistry and microbiology of this complex system will be advantageous for improving well performance, produced water management, and potential biocidal treatment as microbial community composition can vary substantially even among closely spaced wells. In this study, we analyzed produced water collected from nine different wells in the Antrim Shale by investigating the geochemical and microbial community composition of the produced water to gain greater insight into the overall biogeochemistry of this unique shale system. The majority of the wells from this study had high total dissolved solids (TDS) primarily composed of chloride and sodium, averaging 86,804 mg/L with a maximum 116,223 mg/L; however, three of the wells sampled along the northern margin of the basin exhibited significantly lower TDS ranging from 4932 to 6496 mg/L. Overall, our microbial community analysis revealed relatively low abundance within our samples and high variability of the microbial community among the sampled wells. The majority of bacterial sequences were identified within Proteobacteria, Firmicutes, and Actinobacteria phyla and metagenomic sequencing revealed the low presence of Methanobacteriaceae within each sample. We also investigated potential microbial community drivers and found that TDS, sodium, chloride, iodide, bromide, ammonium, potassium, and strontium were significantly correlated with the observed microbial community. The varying geochemical conditions between wells demonstrate different subsurface environmental niches, potentially driving the heterogeneous microbial communities we observed from well to well. This analysis suggests an important relationship between both well location and geochemistry and the observed microbial community that can persist in the reservoir. Continued studies of the Antrim Shale will improve our understanding of the complex interdependencies of this ecosystem.

03 NATURAL GAS↗
DOE OSTI2020

Lipocalin Blc is a potential heme-binding protein

Lipocalins are a superfamily of functionally diverse proteins defined by a well-conserved tertiary structure despite variation in sequence. Lipocalins bind and transport small hydrophobic molecules in organisms of all kingdoms. However, there is still uncertainty regarding the function of some members of the family, including bacterial lipocalin Blc from Escherichia coli. Here, we present evidence that lipocalin Blc may be involved in heme binding, trans-periplasmic transport, or heme storage. This conclusion is supported by a cocrystal structure, mass-spectrometric data, absorption titration, and in silico analysis. Binding of heme is observed at low micromolar range with one-to-one ligand-to-protein stoichiometry. However, the absence of classical coordination to the iron atom leaves the possibility that the primary ligand of Blc is another tetrapyrrole.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Morphology and mixing state of aged soot particles at a remote marine free troposphere site: Implications for optical properties

The radiative properties of soot particles depend on their morphology and mixing state, but their evolution during transport is still elusive. In this paper, we report observations from an electron microscopy analysis of individual particles transported in the free troposphere over long distances to the remote Pico Mountain Observatory in the Azores in the North Atlantic. Approximately 70% of the soot particles were highly compact and of those 26% were thinly coated. Discrete dipole approximation simulations indicate that this compaction results in an increase in soot single scattering albedo by a factor of ≤2.17. The top of the atmosphere direct radiative forcing is typically smaller for highly compact than mass-equivalent lacy soot. Lastly, the forcing estimated using Mie theory is within 12% of the forcing estimated using the discrete dipole approximation for a high surface albedo, implying that Mie calculations may provide a reasonable approximation for compact soot above remote marine clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Long-Term Warming Trends in Korea and Contribution of Urbanization: An Updated Assessment: Urbanization Contribution in Korea

This study conducted an updated analysis of the long-term temperature trends over South Korea and reassessed the contribution of the urbanization effect to the local warming trends. Linear trends were analyzed for three different periods over South Korea in order to consider possible inhomogeneity due to changes in the number of available stations: recent 103 years (1912–2014), 61 years (1954–2014), and42 years (1973–2014). The local temperature has increased by 1.90°C, 1.35°C, and 0.99°C during the three periods, respectively, which are found 1.4–2.6 times larger than the global land mean trends. The countries located in the northern middle and high latitudes exhibit similar warming trends (about 1.5 times stronger than the global mean), suggesting a weak influence of urbanization on the local warming over South Korea.Urbanization contribution is assessed using two methods. First, results from “city minus rural” methods showed that 30–45% of the local warming trends during recent four decades are likely due to the urbanization effect, depending on station classification methods and analysis periods. Results from an“observation minus reanalysis” method using the Twentieth Century Reanalysis (20CR) data sets (v2 and v2c)indicated about 25–30% contribution of the urbanization effect to the local warming trend during the recent six decades. However, the urbanization contribution was estimated as low as 3–11% when considering the century-long period. Our results confirm large uncertainties in the estimation of urbanization contribution when using shorter-term periods and suggest that the urbanization contribution to the century-long warming trends could be much lower.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Wetting and Mechanical Performance of Zirconia Brazed with Silver/Copper Oxide and Silver/Vanadium Oxide Alloys

The wetting behavior and mechanical strength of silver/copper oxide and silver/vanadium oxide braze alloys were investigated for both magnesia-stabilized and yttria-stabilized (Mg-PSZ and Y-TZP) transformation toughened zirconia substrates. The temperatures investigated were 1000 to 1100°C, with oxide additions of 1 to 10 weight percent V2O5 or CuO, and hold times of 0.9 to 3.6 ks. Increasing either the isothermal hold temperature or time had a distinctly negative effect on the joint strength. The maximum strengths for both braze alloys were obtained for 5 wt. % oxide additions at 1050°C with a hold time of 0.9 ks. The Mg-PSZ/Ag-CuO system exhibited a average fracture strength of 255 MPa (45% of the reported monolithic strength), and the Y-TZP/Ag-CuO system had an average fracture strength of 540 MPa (30% of the reported monolithic strength). The fracture strengths were lower for the Ag-V2O5 braze alloys, with fracture strengths of approximately 180 MPa (30% of the monolithic strength) for Mg-PSZ versus approximately 160 MPa (10% of the monolithic strength) for Y-TZP. No interfacial products were observed in low magnification SEM analysis for the brazing alloys containing V2O5 additions, while there were interfacial products present for brazes prepared with CuO additions in the braze alloy.

Sinnamon, Kathleen E.↗
DOE OSTI2019

Lessons from a large-scale systems dynamics modeling project: the example of the biomass scenario model

The biomass scenario model (BSM) is a dynamic model of the biomass-to-biofuels supply chain in the U.S.A., developed during a multi-year analysis effort conducted by the National Renewable Energy Laboratory (NREL), under sponsorship from the United States Department of Energy (DOE) Bioenergy Technologies Office (BETO). The BSM project, which received the 2018 Applications Award by the International System Dynamics Society, has supported collaborative analyses, developed scenarios for industry development and facilitated stakeholder engagement. We summarize insights gained from the BSM project that may be useful to other large-scale dynamic modeling efforts. We summarize the project focus, the analysis process, key outcomes and observations on successful execution of such a product. Key points include the value of a multidisciplinary team with clear roles, engagement of experts and stakeholders, and use and reuse of simple, modular structures. As a result, the overall effort suggests that these practices may aid long-term, team-focused, multi-stakeholder modeling efforts.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Study of the B + → J/Ψ$\bar{Λ}$p decay using proton-proton collisions at $\sqrt{s}$= 8TeV

A study of the B + → J/Ψ$\bar{Λ}$p decay using proton-proton collision data collected at $\sqrt{s}$= 8TeV by the CMS experiment at the LHC, corresponding to an integrated luminosity of 19:6 fb -1 , is presented. The ratio of branching fractions $\mathcal{B}$(B + → J/Ψ$\bar{Λ}$p) / $\mathcal{B}$(B + → j/Ψk* (892) + ) is measured to be (1.054 ±0.057(stat) ± 0.035(syst) ± 0.011($\mathcal{B}$))%, where the last uncertainty reflects the uncertainties in the world-average branching fractions of $\bar{Λ}$ and K* (892) + decays to reconstructed final states. The invariant mass distributions of the J/ψ$\bar{Λ}$, J/ψp, and $\bar{Λ}$p systems produced in the B + → J/Ψ$\bar{Λ}$p decay are investigated and found to be inconsistent with the pure phase space hypothesis. The analysis is extended by using a model-independent angular amplitude analysis, which shows that the observed invariant mass distributions are consistent with the contributions from excited kaons decaying to the $\bar{Λ}$p system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Effects of Aging and Different Mechanical Recycling Processes on the Structure and Properties of Poly(lactic acid)-clay Nanocomposites

The growing use of poly(lactic acid) (PLA) and PLA-based nanocomposites in packaging has raised the interest of studying the mechanical recycling of the wastes and the properties of the recycled materials. The main objective of this work was to study the effect of two different mechanical recycling processes on the structure and properties of a PLA-montmorillonite nanocomposite. The two recycling processes included accelerated thermal and photochemical aging steps to simulate the degradation experienced by post-consumer plastics during their service life. One of them also included a demanding washing process prior to the reprocessing. A decrease in the molecular weight of PLA was observed in the recycled materials, especially in those subjected to the washing step, which explained the small decrease in microhardness and the increased water uptake at long immersion times. Water absorption at short immersion times was similar in virgin and recycled materials and was accurately described using a Fickian model. The recycled materials showed increased thermal, optical and gas barrier properties due to the improved clay dispersion that was observed by XRD and TEM analysis. The results suggest that recycled PLA-clay nanocomposites can be used in demanding applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Inclusion complexes formed in lanthanide—amino acid—β-cyclodextrin systems

Interactions in lanthanide—amino acid—β-cyclodextrin systems (amino acid = tryptophan, phenylalanine; lanthanide = Eu{sup 3}+, Pr{sup 3}+) were studied in aqueous solution. An analysis of the chemical shifts observed in the {sup 1}H NMR spectra, as well as the ROESY data suggest the possibility for amino acid—lanthanide ion complexes encapsulated in the β-cyclodextrin cavity to form in solution. According to ROESY data, the indole ring of tryptophan and the phenyl group of phenylalanine enter the β-CD cavity from the wide rim side. Coordination with the metal ion occurs through the amino acid carboxyl group.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Texture Evolution in an Al-Cu-Mg Alloy During Hot Rolling

The texture evolution in the intermediate (the 1/4 thickness) layer of hot-rolled Al-Cu-Mg alloy sheets was investigated by the x-ray diffraction technique, electron backscattered diffraction analysis and transmission electron microscopy observation. The results showed that a texture transition from the shear texture {001}<110> to the β-fiber textures occurred as the rolling temperature increased to 420 °C. The shear strain caused by friction resulted in this strong shear texture formation at the low rolling temperature. As the rolling temperature increased, the plane strain substituting the shear strain dominated in the intermediate layer, giving rise to a significant increase in the β-fiber textures. Increasing the rolling temperature was found to preferentially activate the non-octahedral {112}<110> slip system, thereby benefiting the development of strong Brass. At the low rolling reduction of 74%, the textures with low intensity tended to converge on the α-fiber, containing Goss, Brass, P and L components. As the rolling reduction increased to 90%, the textures were strengthened and gradually flew toward the β-fiber, containing Brass, Copper and S components. The S and Copper bands were found to be the preferential sites for the development of recrystallizing Cube grains during hot rolling.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dynamic deformation and fracture of single crystal silicon: Fracture modes, damage laws, and anisotropy

Impact fracture of single-crystal Si is critical to long-term reliability of electronic devices and solar cells for its wide use as components or substrates in semiconductor industry. Single-crystal Si is loaded along two different crystallographic directions with a split Hopkinson pressure bar integrated with an in situ x-ray imaging and diffraction system. Bulk stress histories are measured, simultaneously with x-ray phase contrast imaging (XPCI) and Laue diffraction. Damage evolution is quantified with grayscale maps from XPCI. Single-crystal Si exhibits pronounced anisotropy in fracture modes, and thus fracture strengths and damage evolution. For loading along [11¯ 0] and viewing along [001], (1¯1¯0)[11¯ 0] cleavage is activated and induces horizontal primary cracks followed by perpendicular wing cracks. However, for loading along [011¯] and viewing along [111], random nucleation and growth of shear and tensile-splitting crack networks lead to catastrophic failure of materials with no cleavage. The primary-wing crack mode leads to a lower characteristic fracture strength due to predamage, but a more concentrated strength distribution, i.e., a higher Weibull modulus, compared to the second loading case. Furthermore, the sequential primary cracking, wing cracking and wing-crack coalescence processes result in a gradual increase of damage with time, deviating from theoretical predictions. Particle size and aspect ratios of fragments are discussed with postmortem fragment analysis, which verifies fracture modes observed in XPCI.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Syngas production over La 0.9 Ni y Al 11.95-y O 19-δ catalysts during C 14 -alkane partial oxidation: Effects of sulfur and polycyclic aromatic hydrocarbons

Partial oxidation studies were conducted over a series of Ni-substituted lanthanum hexaaluminate catalysts, La 0.9 Ni y Al 11.95-y O 19-δ (y = 1.0, 0.8, 0.4 and 0.2) to evaluate the effect of higher alkane, sulfur and polycyclic aromatic hydrocarbons using tetradecane (n-C 14 ), dibenzothiophene (DBT) and 1-methylnapthalene (1-MN) as model reaction compounds. XRD showed the Ni-substituted lanthanum hexaaluminate catalysts to have magnetoplumbite structure. Lattice parameters along the a,b-axis are shown to increase systematically with increasing Ni substitution. The unit cell is also shown to increase systematically with Ni substitution providing clear evidence of Ni 2+ substitution for Al 3+ in the lanthanum hexaaluminate lattice. Catalytic activity and product yields were evaluated by temperature programmed surface reaction (TPSR) using n-C 14 partial oxidation as a probe reaction. Between 750 and 900°C, H 2 and CO yields are shown to increase with increasing Ni surface sites while aromatic and olefin yields are shown to decrease. Step response experiments were performed to show the effect of 0.1 wt% 1-MN addition on catalytic activity and performance. As expected, at lower Ni substitution, thermal chemistry predominates suggesting fewer available active Ni sites. At the conditions tested, the site blocking effect is shown to be reversible at all levels of Ni substitution. Similar catalytic behaviors are observed with step response experiments to 50 ppm w/w dibenzothiophene (DBT) where site blocking is shown to produce a concomitantly greater effect on catalytic performance and active site occlusion with catalysts that have less active sites. The step response to DBT is also observed to be reversible. Post analysis of the used catalysts shows that coke deposition is greater on the catalysts with lower Ni substitution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multiscale modeling of packed-bed microwave reactors and estimation of intrinsic materials' permittivity

Modeling of packed-bed microwave reactors relies on an accurate representation of particle size, shape, and distribution within the bed, as well as the particles' dielectric properties. The measured permittivity of microwave susceptors (powders or structured materials) depends on the geometric features of the particles and the porosity of the bed, as well as the specific form factor of a structured material. These are effective properties and cannot be used to analyze other reactor configurations unless the geometric effects are removed. Therefore, we introduce a methodology for extracting the intrinsic particle permittivity from experimentally measured effective permittivity by combining cavity-based measurements with multiscale simulations and machine learning. Further, we develop the first multiscale model of packed-bed microwave reactors that incorporate particle effects (geometric features, random packing, and particle contact). This approach bridges macroscopic observables with mesoscopic physics, enabling analysis of local hotspots, arcing, and contact effects that control reactor performance. Using polymer-based spherical activated carbon (PBSAC) and silicon carbide (SiC) as examples, we demonstrate that the inferred particle permittivity is consistent with independent experimental heating profiles we collect from microwave reactors without adjustable parameters. Finally, this methodology establishes a foundation for predictive, multiscale design of microwave packed-bed reactors that explicitly accounts for particle-scale effects, enabling the estimation of intrinsic permittivity for the first time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Lower and upper threshold limit for artificial neural network based chilled and condenser water temperatures set-point control in a chilled water system

In this study, an ANN (artificial neural network) based real-time optimized control algorithm for a chilled water cooling system was developed and applied in an actual building to analyze its cooling energy saving effects through in-situ application and actual measurements. For this purpose, the cooling tower’s CndWT (condenser water temperature) and the chiller’s ChWT (chilled water temperature) were set as system control variables. To evaluate algorithm performance, the electric consumption and the COP (coefficient of performance) were compared and analyzed when ChWT and CndWTs were controlled conventionally and controlled based on the ANN. During the analysis, unexpected abnormal data was observed due to insufficient training data and limited consideration of OWBT (outdoor air wet-bulb temperature) when determining the CndWT set-point. Therefore, it is necessary to further build training data from a wider range of conditions and to set the lower limit of CndWT set-point to at least +3.6 °C above OWBT when the OWBT is higher than 23 °C, so that further energy savings can be achieved.

42 ENGINEERING↗