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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Monofilamentary In Situ Fe/MgB{sub 2} Superconducting Wires Fabricated by Pellet-in-Tube Method

Thin monofilamentary Fe/MgB{sub 2} superconducting wires without barriers are investigated by means of electrical transport measurements and surface and structural analysis methods. Small diameter wires are fabricated by pellet-in-tube method (PeIT) to obtain a high uniform initial filling density and heat treated as a function of various sintering temperatures and times. The results are discussed in terms of the grain connectivity, Fe{sub 2}B phase formation, and the relation between wire diameter and sintering conditions. We suggest that PeIT has a crucial importance to achieve homogeneous initial filling density, which leads to the fabrication of uniform long-length MgB{sub 2} wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Anomaly Detection in Materials Digital Twins with Multiscale ICME for Additive Manufacturing

Detecting anomaly in fatigue and fracture experimental materials science is an interesting yet challenging topic. The reasons are threefold. First, the anomalous microstructure feature that gives rise to structural failure is small, sometimes in the order of 10 -7 of the interrogated volume. This, in turn, results in a highly imbalanced classification problem in machine learning (ML). Second, the consequence is high, in the sense that the test specimen is destructed in such case. Third, the convolution between microstructure stochasticity and the small probability of void nucleation, growth, and coalescence makes failure and fracture a hard-to-predict and challenging problem in materials science due to its irreproducibility, even experimentally. In this paper, we developed a materials digital twin and applied anomaly detection methods to detect voids and anomaly in additive manufacturing (AM). The materials digital twin is driven by two integrated computational materials engineering (ICME) models, which are kinetic Monte Carlo (kMC) and crystal plasticity finite element method (CPFEM). In conclusion, we demonstrated that by using anomaly detection, it is possible to detect voids and other defects in materials digital twin, which paves way for future research in integrating materials digital twin with its physical counterpart.

ICME↗
DOE OSTI2011

Lamb shift in muonic hydrogen-II. Analysis of the discrepancy of theory and experiment

Research Highlights: > Various theoretical explanation for the recently observed experimental-theoretical discrepancy in the muonic hydrogen Lamb shift are explored. > These include a dip in the proton form factor slope, nonperturbative vacuum polarization and millicharged virtual particles, as well as process-dependent screening corrections. > Screening corrections may need to be explored further. > The need for an alternative determination of the Rydberg constant is highlighted. - Abstract: Currently, both the g factor measurement of the muon as well as the Lamb shift 2S-2P measurement in muonic hydrogen are in disagreement with theory. Here, we investigate possible theoretical explanations, including proton structure effects and small modifications of the vacuum polarization potential. In particular, we investigate a conceivable small modification of the spectral function of vacuum polarization in between the electron and muon energy scales due to a virtual millicharged particle and due to an unstable vector boson originating from a hidden sector of an extended standard model. We find that a virtual millicharged particle which could explain the muonic Lamb shift discrepancy alters theoretical predictions for the muon anomalous magnetic moment by many standard deviations and therefore is in conflict with experiment. Also, we find no parameterizations of an unstable virtual vector boson which could simultaneously explain both 'muonic' discrepancies without significantly altering theoretical predictions for electronic hydrogen, where theory and experiment currently are in excellent agreement. A process-dependent correction involving electron screening is evaluated to have the right sign and order-of-magnitude to explain the observed effect in muonic hydrogen. Additional experimental evidence from light muonic atoms and ions is needed in order to reach further clarification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

NeRVI: Compressive neural representation of visualization images for communicating volume visualization results

We present NeRVI, a new deep-learning approach that compresses a large collection of visualization images generated from time-varying data for communicating volume visualization results. Based on an image-based implicit neural representation, our approach represents tens of thousands of high-resolution rendering images parametrized by different parameters via a hybrid model of multilayer perceptrons and convolutional neural networks. Here, our model predicts images and corresponding masks, and the masks are utilized for loss computation and network training to capture fine structural details and small components. In conjunction with model quantization and weight encoding, NeRVI yields highly compact compressive neural representations while preserving the image fidelity well. We demonstrate the effectiveness of NeRVI with isosurface rendering and direct volume rendering images generated from multiple data sets and compare NeRVI with other state-of-the-art deep learning-based (InSituNet, SIREN, NeRF, and NeRV) methods. Quantitative and qualitative results show that NeRVI provides an alternative solution that augments domain scientists' ability to manage, represent, and communicate scientific visualization output.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Metallurgical alloy approach to two-dimensional supramolecular materials

Alloys are normally mixtures of metallic elements used to search for superior functional properties compared with their individual components. Although a quintessential approach to better materials in metallurgy, the concept of alloying has been expanded to other inorganic materials and covalent polymers. In this work, we report on alloy formation of small organic molecules structured as amphiphilic chromophores in water. Using X-ray scattering, microscopy, and optical spectroscopy, we unambiguously demonstrate the formation of supramolecular alloys with changes in physical, photophysical, and mechanical properties. Additionally, we identify single-crystalline, two-dimensional supramolecular polymers containing multiple molecular species, analogous to intermetallic compounds. The mechanism of alloy formation suggests the possibility of controlled growth in these supramolecular assemblies to create emergent functional structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fuel-rich oxidation of gasoline surrogate components in an atmospheric flow reactor

Fuel-rich oxidation of three typical gasoline surrogate components, toluene, isooctane, and n-heptane, was investigated in an atmospheric-pressure flow reactor at mean gas temperatures from 1050 to 1350 K, equivalence ratio of 9.0, and residence times of 0.45 and 1.2 s. Not only polycyclic aromatic hydrocarbons (PAHs) up to 3 ring structure but also small intermediate products from C 1 to C 5 were quantified by a gas chromatograph mass spectrometry coupled with photon ionization and gas chromatograph with flame ionization detector, respectively. The kinetic model recently developed by Lawrence Livermore National Laboratory was revised to reflect the results of many recent investigations. Basically, the updated model could satisfactorily reproduce the experimental mole fractions of many species. The experimental and simulated results showed that PAH mole fractions produced were in the order of toluene, isooctane, and n-heptane. The kinetic analysis using the model was carried out to explore PAH formation pathways, especially focusing on naphthalene, acenaphthylene, and phenanthrene. Through rate of production analysis, it was found that the main formation pathways of many PAHs were affected by the fuels. Although resonantly stabilized radicals, such as benzyl and fulvenallenyl radicals, played a crucial role in the formation pathways of many PAHs in every fuel, they were produced through hydrogen elimination of toluene in toluene fuel, while they were formed from small intermediate products in isooctane and n-heptane fuels. Sensitivity analysis revealed the difference and similarity of the reactions with large positive coefficients according to the fuels studied here. In conclusion, the molecular growth reactions of aromatic species were influential in PAH production in every fuel, whereas the ring formation reactions from small species and the reactions involving toluene had large positive sensitivity coefficients in isooctane/n-heptane and toluene fuels, respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Visualization and prediction of supercritical CO 2 distribution in sandstones during drainage: An in situ synchrotron X-ray micro-computed tomography study

Pore-scale distribution of supercritical CO 2 (scCO 2 ) exerts significant control on a variety of key hydrologic as well as geochemical processes, including residual trapping and dissolution. Despite such importance, only a small number of experiments have directly characterized the three-dimensional distribution of scCO 2 in geologic materials during the invasion (drainage) process. Here, we present a study which couples dynamic high-resolution synchrotron X-ray micro-computed tomography imaging of a scCO 2 /brine system at in situ pressure/temperature conditions with quantitative pore-scale modeling to allow direct validation of a pore-scale description of scCO2 distribution. The experiment combines high-speed synchrotron radiography with tomography to characterize the brine saturated sample, the scCO 2 breakthrough process, and the partially saturated state of a sandstone sample from the Domengine Formation, a regionally extensive unit within the Sacramento Basin (California, USA). The availability of a 3D dataset allowed us to examine correlations between grains and pores morphometric parameters and the actual distribution of scCO 2 in the sample, including the examination of the role of small-scale sedimentary structure on CO2 distribution. The segmented scCO 2 /brine volume was also used to validate a simple computational model based on the local thickness concept, able to accurately simulate the distribution of scCO 2 after drainage. The same method was also used to simulate Hg capillary pressure curves with satisfactory results when compared to the measured ones. Finally, this predictive approach, requiring only a tomographic scan of the dry sample, proved to be an effective route for studying processes related to CO 2 invasion structure in geological samples at the pore scale.

3D quantitative morphometric analysis↗
DOE OSTI2012

Thermochemoradiation Therapy Using Superselective Intra-arterial Infusion via Superficial Temporal and Occipital Arteries for Oral Cancer With N3 Cervical Lymph Node Metastases

Purpose: To evaluate the therapeutic results and histopathological effects of treatment with thermochemoradiation therapy using superselective intra-arterial infusion via the superficial temporal and occipital arteries for N3 cervical lymph node metastases of advanced oral cancer. Methods and Materials: Between April 2005 and September 2010, 9 patients with N3 cervical lymph node metastases of oral squamous cell carcinoma underwent thermochemoradiation therapy using superselective intra-arterial infusion with docetaxel (DOC) and cisplatin (CDDP). Treatment consisted of hyperthermia (2-8 sessions), superselective intra-arterial infusions (DOC, total 40-60 mg/m{sup 2}; CDDP, total 100-150 mg/m{sup 2}) and daily concurrent radiation therapy (total, 40-60 Gy) for 4-6 weeks. Results: Six of 9 patients underwent neck dissection 5-8 weeks after treatment. In four of these 6 patients, all metastatic lymph nodes, including those at N3, were grade 3 (non-viable tumor cells present) or grade 4 (no tumor cells present) tumors, as classified by the system by Shimosato et al (Shimosato et al Jpn J Clin Oncol 1971;1:19-35). In 2 of these 6 patients, the metastatic lymph nodes were grade 2b (destruction of tumor structures with a small amount of residual viable tumor cells). The other 3 patients did not undergo neck dissection due to distant metastasis after completion of thermochemoradiation therapy (n=2) and refusal (n=1). The patient who refused neck dissection underwent biopsy of the N3 lymph node and primary sites and showed grade 3 cancer. During follow-up, 5 patients were alive without disease, and 4 patients died due to pulmonary metastasis (n=3) and noncancer-related causes (n=1). Five-year survival and locoregional control rates were 51% and 88%, respectively. Conclusions: Thermochemoradiation therapy using intra-arterial infusion provided good histopathologic effects and locoregional control rates in patients with N3 metastatic lymph nodes. However, patients with N3 metastatic lymph nodes experienced a high rate of distant metastases.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Statistical Assessment of Proton Treatment Plans Under Setup and Range Uncertainties

Purpose: To evaluate a method for quantifying the effect of setup errors and range uncertainties on dose distribution and dose–volume histogram using statistical parameters; and to assess existing planning practice in selected treatment sites under setup and range uncertainties. Methods and Materials: Twenty passively scattered proton lung cancer plans, 10 prostate, and 1 brain cancer scanning-beam proton plan(s) were analyzed. To account for the dose under uncertainties, we performed a comprehensive simulation in which the dose was recalculated 600 times per given plan under the influence of random and systematic setup errors and proton range errors. On the basis of simulation results, we determined the probability of dose variations and calculated the expected values and standard deviations of dose–volume histograms. The uncertainties in dose were spatially visualized on the planning CT as a probability map of failure to target coverage or overdose of critical structures. Results: The expected value of target coverage under the uncertainties was consistently lower than that of the nominal value determined from the clinical target volume coverage without setup error or range uncertainty, with a mean difference of −1.1% (−0.9% for breath-hold), −0.3%, and −2.2% for lung, prostate, and a brain cases, respectively. The organs with most sensitive dose under uncertainties were esophagus and spinal cord for lung, rectum for prostate, and brain stem for brain cancer. Conclusions: A clinically feasible robustness plan analysis tool based on direct dose calculation and statistical simulation has been developed. Both the expectation value and standard deviation are useful to evaluate the impact of uncertainties. The existing proton beam planning method used in this institution seems to be adequate in terms of target coverage. However, structures that are small in volume or located near the target area showed greater sensitivity to uncertainties.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

A fusion of the Bacteroides fragilis ferrous iron import proteins reveals a role for FeoA in stabilizing GTP-bound FeoB

Iron is an essential element for nearly all organisms, and under anoxic and/or reducing conditions, Fe 2+ is the dominant form of iron available to bacteria. The ferrous iron transport (Feo) system is the primary prokaryotic Fe 2+ import machinery, and two constituent proteins (FeoA and FeoB) are conserved across most bacterial species. However, how FeoA and FeoB function relative to one another remains enigmatic. In this work, we explored the distribution of feoAB operons encoding a fusion of FeoA tethered to the N-terminal, G-protein domain of FeoB via a connecting linker region. We hypothesized that this fusion poises FeoA to interact with FeoB to affect function. To test this hypothesis, we characterized the soluble NFeoAB fusion protein from Bacteroides fragilis, a commensal organism implicated in drug-resistant infections. Using X-ray crystallography, we determined the 1.50-Å resolution structure of BfFeoA, which adopts an SH3-like fold implicated in protein–protein interactions. Using a combination of structural modeling, small-angle X-ray scattering, and hydrogen–deuterium exchange mass spectrometry, we show that FeoA and NFeoB interact in a nucleotide-dependent manner, and we mapped the protein–protein interaction interface. Finally, using guanosine triphosphate (GTP) hydrolysis assays, we demonstrate that BfNFeoAB exhibits one of the slowest known rates of Feo-mediated GTP hydrolysis that is not potassium-stimulated. Importantly, truncation of FeoA from this fusion demonstrates that FeoA–NFeoB interactions function to stabilize the GTP-bound form of FeoB. Taken together, our work reveals a role for FeoA function in the fused FeoAB system and suggests a function for FeoA among prokaryotes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Sub-micron fracture mechanism in silica-based glass activated by permanent densification from high-strain loading

Several silica-based glasses were fractured at high strain energy via drop-weight testing on small specimens. A cylindrical specimen geometry was chosen to promote initially simple, axisymmetric, and uniform compressive loading. The imposed uniaxial compressive strain at impact was sufficiently high to qualitatively cause permanent densification. Produced fragments were collected for postmortem and a fraction of them, for all the silica-based glasses, consistently had distinct sub-micron-sized fractures (~ 300–1000 nm), designated here as “microkernels”, on their surfaces. They would most often appear as a sub-micron pore on the fragment - apparently if the microkernel had popped out as a consequence of the local crack plane running through it, tensile-strain release, and the associated formation of the fragment it was on. No fractographic evidence was found to show the microkernels were associated with local failure initiation. However, their positioning and habit sometimes suggested they were associated with localized crack branching and that they could have influenced secondary fracturing that occurred during overall crushing and comminution and associated fragment size and shape creation. Furthermore, the size range of these microkernels is much too small to affect structural flexure strength of these glasses for most applications but are of a size and concentration that may affect their ballistic, shock, crush, and comminution responses when permanent densification is concomitantly occurring.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Defect evolution in Ni and NiCoCr by in situ 2.8 MeV Au irradiation

The evolution of radiation-induced defects in Ni and the single-phase concentrated solid solution alloy, NiCoCr, were investigated during in situ 2.8 MeV Au ion irradiation and post-irradiation analysis using transmission electron microscopy. Compared to Ni, both the size and area density of defect clusters decreased in NiCoCr under the same irradiation conditions, suggesting that the chemical complexity, i.e., randomness of lattice site occupations, of NiCoCr suppressed radiation-induced damage. One-dimensional glide of defect clusters was observed in Ni but not in the NiCoCr alloy. The structural nature of small defect clusters in NiCoCr were further investigated using high-angle annular dark field scanning transmission electron microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A novel muon detector for borehole density tomography

Muons can be used to image the density of materials through which they pass, including geological structures. Subsurface applications of the technology include tracking fluid migration during injection or production, with increasing concern regarding such timely issues as induced seismicity or chemical leakage into aquifers. Current density monitoring options include gravimetric data collection and active or passive seismic surveys. One alternative, or complement, to these methods is the development of a muon detector that is sufficiently compact and robust for deployment in a borehole. Such a muon detector can enable imaging of density structure to monitor small changes in density – a proxy for fluid migration – at depths up to 1500 m. Such a detector has been developed, and Monte Carlo modeling methods applied to simulate the anticipated detector response. Testing and measurements using a prototype detector in the laboratory and shallow underground laboratory demonstrated robust response. Lastly, a satisfactory comparison with a large drift tube-based muon detector is also presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

J-integral measured from experimental torque load versus torque-ends rotation angle obtained from a spiral notch torsion test

In this work, Spiral Notch Torsion Test (SNTT) was developed to measure the intrinsic fracture toughness of structural materials using small specimens. The SNTT system operates by applying pure torsion to cylindrical specimens with a notch line that spirals around the specimen at a 45° pitch. 3-D finite-element analysis has been used to estimate the fracture toughness obtained from SNTT test specimen with 3-D non-coplanar crack front. Furthermore, here a newly developed SNTT protocol to estimate J-integral directly from the experimental torque load versus torque-ends rotation angle trend curve without the aid of 3-D finite element analyses is presented and its applicability is illustrated by applying it for the evaluation of fracture toughness of SS304/308 weldment. The estimated JQ’ for the SS304/308 weld is 144.2 kJ/m2, which is consistent with that obtained from CT specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Atomic Resolution Probing of Phase Transformations and Domain Evolution During Large Superelastic Deformation in Ferroelectrics with in situ TEM

Intrinsically brittle Ferroelectrics have attractive applications such as flexible/wearable electronic devices and mechanically-written high-density memory that depend on both functional and mechanical performance. One potential way to mitigate their brittle behavior is through large superelastic deformation stemming from strain-driven phase transformations and domain evolution. Therefore, in this work, we investigated free-standing single-crystal BaTiO 3 and Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 sub-micrometer pillars during large superelastic deformation, directly observing the stress-induced phase transformations and domain evolution by using in situ Scanning Transmission Electron Microscope (STEM). We found ultra-small and multiple-phase coexistence with sizes down to a few unit cells, and we were able to study them at atomic resolution while under load. Notably, extremely small phase transformation structures and domain structures are often introduced during the large superelastic deformations since the stress field is not screened in ferroelectrics, as compared to the situation with electrical field or thermal cycling.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule

Intermetallic compounds with sizable band gaps are attractive for their unusual properties but rare. In this report, we present a new family of stable semiconducting quaternary Heusler compounds, designed based on the 18-electron rule and discovered by means of high-throughput ab initio calculations based on the 18-electron rule. The 99 new semiconductors reported here adopt the ordered quaternary Heusler structure with the prototype of LiMgSnPd (F4̅3m, No. 216) and contain 18 valence electrons per formula unit. They are realized by filling the void in the half Heusler structure with a small and electropositive atom, i.e., lithium. These new stable quaternary Heusler semiconductors possess band gaps in the range of 0.3 to 2.5 eV, and exhibit some unusual properties different from conventional semiconductors, such as strong optical absorption, giant dielectric screening, and high Seebeck coefficient, which suggest these semiconductors have potential applications as photovoltaic and thermoelectric materials. While this study opens up avenues for further exploration of this novel class of semiconducting quaternary Heuslers, the design strategy used herein is broadly applicable across a potentially wide array of chemistries to discover new stable materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Design and Discovery of N -(2-Methyl-5'-morpholino-6'-((tetrahydro-2 H -pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers

RAS oncogenes have been implicated in >30% of human cancers, all representing high unmet medical need. The exquisite dependency on CRAF kinase in KRAS mutant tumors has been established in genetically engineered mouse models and human tumor cells. To date, many small molecule approaches are under investigation to target CRAF, yet kinase-selective and cellular potent inhibitors remain challenging to identify. Herein, we describe 14 (RAF709) [Aversa, Biaryl amide compounds as kinase inhibitors and their preparation. WO 2014151616, 2014], a selective B/C RAF inhibitor, which was developed through a hypothesis-driven approach focusing on drug-like properties. A key challenge encountered in the medicinal chemistry campaign was maintaining a balance between good solubility and potent cellular activity (suppression of pMEK and proliferation) in KRAS mutant tumor cell lines. We investigated the small molecule crystal structure of lead molecule 7 and hypothesized that disruption of the crystal packing would improve solubility, which led to a change from N-methylpyridone to a tetrahydropyranyl oxy-pyridine derivative. 14 proved to be soluble, kinase selective, and efficacious in a KRAS mutant xenograft model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗