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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

The Effect of Radiation Timing on Patients With High-Risk Features of Parameningeal Rhabdomyosarcoma: An Analysis of IRS-IV and D9803

Purpose: Radiation therapy remains an essential treatment for patients with parameningeal rhabdomyosarcoma (PMRMS), and early radiation therapy may improve local control for patients with intracranial extension (ICE). Methods and Materials: To address the role of radiation therapy timing in PMRMS in the current era, we reviewed the outcome from 2 recent clinical trials for intermediate-risk RMS: Intergroup Rhabdomyosarcoma Study (IRS)-IV and Children's Oncology Group (COG) D9803. The PMRMS patients on IRS-IV with any high-risk features (cranial nerve palsy [CNP], cranial base bony erosion [CBBE], or ICE) were treated immediately at day 0, and PMRMS patients without any of these 3 features received week 6-9 radiation therapy. The D9803 PMRMS patients with ICE received day 0 X-Ray Therapy (XRT) as well; however, those with either CNP or CBBE had XRT at week 12. Results: Compared with the 198 PMRMS patients from IRS-IV, the 192 PMRMS patients from D9803 had no difference (P<.05) in 5-year local failure (19% vs 19%), failure-free-survival (70% vs 67%), or overall survival (75% vs 73%) in aggregate. The 5-year local failure rates by subset did not differ when patients were classified as having no risk features (None, 15% vs 19%, P=.25), cranial nerve palsy/cranial base of skull erosion (CNP/CBBE, 15% vs 28%, P=.22), or intracranial extension (ICE, 21% vs 15%, P=.27). The D9083 patients were more likely to have received initial staging by magnetic resonance imaging (71% vs 53%). Conclusions: These data support that a delay in radiation therapy for high-risk PMRMS features of CNP/CBBE does not compromise clinical outcomes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Synthesis and characterization of novel Ce{sub 0.8}Sm{sub 0.2}Fe{sub 0.9}Ir{sub 0.03}Co{sub 0.07}O{sub 3−δ} perovskite material and possible application as a cathode for low–intermediate temperature SOFCs

Highlights: • Ce{sub 0.8}Sm{sub 0.2}Fe{sub 0.9}Ir{sub 0.03}Co{sub 0.07}O{sub 3−δ} was synthesized using sol–gel methods. • Material was thoroughly characterized using Raman, FTIR, XRD, HRTEM, SEM, and TGA. • Electrochemical performance showed the materials are a promising new cathode material for low temperature SOFC. - Abstract: A novel perovskite material, Ce{sub 0.8}Sm{sub 0.2}Fe{sub 0.9}Ir{sub 0.03}Co{sub 0.07}O{sub 3−δ} was synthesized using a sol–gel technique. The materials were calcined at temperatures of 800 °C, 900 °C, and 1000 °C and then characterized using X-ray diffraction, Raman and infrared spectroscopy, high resolution transmission electron microscopy and scanning electron microscopy (SEM). The particle sizes and crystallite sizes increased with increasing calcination temperature and formed perovskite type materials with some separate magnetite and iridium oxide. The powders were used to assemble button cells using samarium doped ceria as the electrolyte and NiO/SDC as the anode materials. The electrochemical properties were investigated using a Fiaxell open flanges test set-up and a Nuvant™ Powerstat-05 potentiostat/galvanostat. The Ce{sub 0.8}Sm{sub 0.2}Fe{sub 0.9}Ir{sub 0.03}Co{sub 0.07}O{sub 3−δ} cathode material calcined at 1000 °C exhibited the most promising performance, with a maximum power density of 0.400 W/cm{sup 2}, a current density of 0.8 A/cm{sup 2}, and a corresponding area specific resistance of 0.247 Ωcm{sup 2} at 500 °C. The button cells were reasonably stable over15 h.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Two-gluon correlations in heavy–light ion collisions: Energy and geometry dependence, IR divergences, and k T -factorization

Here, we study the properties of the cross section for two-gluon production in heavy–light ion collisions derived in our previous paper in the saturation/Color Glass Condensate framework. Concentrating on the energy and geometry dependence of the corresponding correlation functions we find that the two-gluon correlator is a much slower function of the center-of-mass energy than the one- and two-gluon production cross sections. The geometry dependence of the correlation function leads to stronger azimuthal near- and away-side correlations in the tip-on-tip U + U collisions than in the side-on-side U + U collisions, an exactly opposite behavior from the correlations generated by the elliptic flow of the quark–gluon plasma: a study of azimuthal correlations in the U + U collisions may thus help to disentangle the two sources of correlations. We demonstrate that the cross section for two-gluon production in heavy–light ion collisions contains a power-law infrared (IR) divergence even for fixed produced gluon momenta: while saturation effects in the target regulate some of the power-law IR-divergent terms in the lowest-order expression for the two-gluon correlator, other power-law IR-divergent terms remain, possibly due to absence of saturation effects in the dilute projectile. Finally we rewrite our result for the two-gluon production cross-section in a k T -factorized form, obtaining a new factorized expression involving a convolution of one- and two-gluon Wigner distributions over both the transverse momenta and impact parameters. Lastly, we show that the two-gluon production cross-section depends on two different types of unintegrated two-gluon Wigner distribution functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Eu 3 Ir 2 In 15 : A mixed-valent and vacancy-filled variant of the Sc 5 Co 4 Si 10 structure type with anomalous magnetic properties

Here, a new compound, Eu 3 Ir 2 In 15 has been synthesized using indium as an active metal flux. The compound crystallizes in tetragonal P4/mbm space group with lattice parameters, a = 14.8580(4) Å, b = 14.8580(4) Å, c = 4.3901(2) Å. It was further characterized by SEM-EDX studies. The temperature dependent magnetic susceptibility suggests that Eu in this compound is exclusively in divalent state. The effective magnetic moment (μ eff ) of this compound is 7.35 μ B /Eu ion with paramagnetic Curie temperature (θ p ) of -28 K suggesting antiferromagnetic interaction. The mixed valent nature of Eu observed in magnetic measurements was confirmed by XANES measurements. The compound undergoes demagnetization at a low magnetic field (10 Oe), which is quite unusual for Eu based intermetallic compounds. Temperature dependent resistivity studies reveal that the compound is metallic in nature. A comparative study was made between Eu 3 Ir 2 In 15 and hypothetical vacancy variant Eu 5 Ir 4 In 10 which also crystallizes in the same crystal structure However our computational studies along with control experiments suggest that the latter is thermodynamically less feasible compared to the former and hence we proposed that it is highly unlikely that a RE 5 T 4 X 10 would exist with X as a group 13 elements.

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

Probing Solvation-Induced Structural Changes in Conformationally Flexible Peptides: IR Spectroscopy of Gly 3 H + •(H 2 O)

IR predissociation spectroscopy of the Gly 3 H + (H 2 O) complex formed inside of a cryogenic ion trap reveals how the flexible model peptide structurally responds to solvation by a single water molecule. The resulting one-laser spectrum is quite congested, and the spectral analyses were assisted by both H 2 O/D 2 O substitution and IR–IR double resonance spectroscopy, revealing the presence of two contributing isomers and extensive anharmonic features. Comparisons to structures found via a systematic computational search identified the geometries of these two isomers. The major isomer, with all trans amide bonds and protonation on the terminal amine, represents ~90% of the overall population. It noticeably differs from the unsolvated Gly 3 H + , which exists in two isomeric forms: one with a cis amide bond and the other with protonation on an amide C=O. These results indicate that interactions with just one water molecule can induce significant structural changes, i.e., cis–trans amide bond rotation and proton migration, even as the clustering occurs within an 80 K cryogenic ion trap. In conclusion, calculations of the isomerization pathways further reveal that the binding energy of the water molecule provides sufficient internal energy to overcome the barriers for the observed structural changes, and the minor solvation isomer results from a small fraction of the ions being kinetically trapped along one of the pathways.

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

Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy

The solution structures of highly active Ir water-oxidation catalysts are elucidated herein by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by 1 H and 17 O NMR, EPR, resonance Raman and UV–vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A New Three-Dimensional Subsulfide Ir 2 In 8 S with Dirac Semimetal Behavior

Dirac and Weyl semimetals host exotic quasiparticles with unconventional transport properties, such as high magnetoresistance and carrier mobility. Recent years have witnessed a huge number of newly predicted topological semimetals from existing databases; yet, experimental verification often lags behind such predictions. Common reasons are synthetic difficulties or the stability of predicted phases. In this work, we report the synthesis of the type-II Dirac semimetal Ir 2 In 8 S, an air-stable compound with a new structure type. This material has two Dirac crossings in its electronic structure along the Gamma-Z direction of the Brillouin zone. Moreover, we show that Ir 2 In 8 S has a high electron carrier mobility of similar to 10 000 cm 2 /(V s) at 1.8 K and a large, nonsaturating transverse magnetoresistance of similar to 6000% at 3.34 K in a 14 T applied field. Shubnikov de-Haas oscillations reveal several small Fermi pockets and the possibility of a nontrivial Berry phase. With its facile crystal growth, novel structure type, and striking electronic structure, Ir 2 In 8 S introduces a new material system to study topological semimetals and enable advances in the field of topological materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Visible Light Sensitized CO 2 Activation by the Tetraaza [Co II N 4 H(MeCN)] 2+ Complex Investigated by FT-IR Spectroscopy and DFT Calculations

In situ FT-IR measurements and electronic structure calculations are reported for the reduction of CO 2 catalyzed by the macrocyclic complex [Co II N 4 H] 2+ (N 4 H = 2,12-dimethyl-3,7,11,17-tetraazabicyclo-[11.3.1]-heptadeca-1(17),2,11,13,15-pentaene). Beginning from the [Co II N 4 H] 2+ resting state of the complex in wet acetonitrile solution, two different visible light sensitizers with substantially different reducing power are employed to access reduced states. Accessing reduced states of the complex with a [Ru(bpy) 3 ] 2+ sensitizer yields an infrared band at 1670 cm -1 attributed to carboxylate, which is also observed for an authentic sample of the one-electron reduced complex [CoN 4 H(MeCN)] + in CO 2 saturated acetonitrile solution. The results are interpreted based on calculations using the pure BP86 functional that correctly reproduces experimental geometries. Continuum solvation effects are also included. The calculations show that Co is reduced to CoIin the first reduction, which is consistent with experimental d-d spectra of square Co(I) macrocycle complexes. The energy of the CO 2 adduct of the one-electron reduced catalyst complex is essentially the same as for [CoN 4 H(MeCN)] + , which implies that only a fraction of the latter forms an adduct with CO 2 . By contrast, the calculations indicate a crucial role for redox noninnocence of the macrocyclic ligand in the doubly reduced state, [Co I (N 4 H) -• ], and show that [Co I (N 4 H) -• ] binds partially reduced CO 2 fairly strongly. Experimentally accessing [Co I (N 4 H)-•] with an Ir(bpy) 3 sensitizer with greater reducing power closes the catalytic cycle as FT-IR spectroscopy shows CO production. Use of isotopically substituted C 18 O 2 also shows clear evidence for 18 O-substituted byproducts from CO 2 reduction to CO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Field-induced quantum metal–insulator transition in the pyrochlore iridate Nd 2 Ir 2 O 7

The metal–insulator transition (MIT) is a hallmark of strong correlation in solids. Quantum MITs at zero temperature have been observed in various systems tuned by either carrier doping or bandwidth. However, such transitions have rarely been induced by application of magnetic field, as normally the field scale is too small in comparison with the charge gap, whose size is a fraction of the Coulomb repulsion energy (~1 eV). Here we report the discovery of a quantum MIT tuned by a field of ~10 T, whose magnetoresistance exceeds 60,000%. In particular, our anisotropic magnetotransport measurements on the cubic insulator Nd 2 Ir 2 O 7 (ref. 4) reveal that the insulating state can be suppressed by such a field to a zero-temperature quantum MIT, but only for fields near the [001] axis. The strong sensitivity to the field direction is remarkable for a cubic crystal, as is the fact that the MIT can be driven by such a small magnetic field, given the 45 meV gap energy, which is of order of 50 times the Zeeman energy for an Ir 4+ spin. The systematic change in the MIT from continuous near zero field to first order under fields indicates the existence of a tricritical point proximate to the quantum MIT. Here, we argue that these phenomena imply both strong correlation effects on the Ir electrons and an active role for the Nd spins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networks

The electrochemical ammonia oxidation to dinitrogen as a means for energy and environmental applications is a key technology toward the realization of a sustainable nitrogen cycle. The state-of-the-art metal catalysts including Pt and its bimetallics with Ir show promising activity, albeit suffering from high overpotentials for appreciable current densities and the soaring price of precious metals. Herein, the immense design space of ternary Pt alloy nanostructures is explored by graph neural networks trained on ab initio data for concurrently predicting site reactivity, surface stability, and catalyst synthesizability descriptors. Among a few Ir-free candidates that emerge from the active learning workflow, Pt 3 Ru-M (M: Fe, Co, or Ni) alloys were successfully synthesized and experimentally verified to be more active toward ammonia oxidation than Pt, Pt 3 Ir, and Pt 3 Ru. More importantly, feature attribution analyses using the machine-learned representation of site motifs provide fundamental insights into chemical bonding at metal surfaces and shed light on design strategies for high-performance catalytic systems beyond the d-band center metric of binding sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Application of pan-sharpening algorithm for correlative multimodal imaging using AFM-IR

The coupling of atomic force microscopy with infrared spectroscopy (AFM-IR) offers the unique capability to characterize the local chemical and physical makeup of a broad variety of materials with nanoscale resolution. However, in order to fully utilize the measurement capability of AFM-IR, a three-dimensional dataset (2D map with a spectroscopic dimension) needs to be acquired, which is prohibitively time-consuming at the same spatial resolution of a regular AFM scan. In this paper, we provide a new approach to process spectral AFM-IR data based on a multicomponent pan-sharpening algorithm. This approach requires only a low spatial resolution spectral and a limited number of high spatial resolution single wavenumber chemical maps to generate a high spatial resolution hyperspectral image, greatly reducing data acquisition time. As a result, we are able to generate high-resolution maps of component distribution, produce chemical maps at any wavenumber available in the spectral range, and perform correlative analysis of the physical and chemical properties of the samples. We highlight our approach via imaging of plant cell walls as a model system and showcase the interplay between mechanical stiffness of the sample and its chemical composition. We believe our pan-sharpening approach can be more generally applied to different material classes to enable deeper understanding of that structure-property relationship at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Epitaxial thin films of pyrochlore iridate Bi 2+x Ir 2-y O 7-δ : structure, defects and transport properties

While pyrochlore iridate thin films are theoretically predicted to possess a variety of emergent topological properties, experimental verification of these predictions can be obstructed by the challenge in thin film growth. We report on the pulsed laser deposition and characterization of thin films of a representative pyrochlore compound Bi 2 Ir 2 O 7 . Moreover, the films were epitaxially grown on yttria-stabilized zirconia substrates and have lattice constants that are a few percent larger than that of the bulk single crystals. The film composition shows a strong dependence on the oxygen partial pressure. Density-functional-theory calculations indicate the existence of BiIr antisite defects, qualitatively consistent with the high Bi: Ir ratio found in the films. Both Ir and Bi have oxidation states that are lower than their nominal values, suggesting the existence of oxygen deficiency. The iridate thin films show a variety of intriguing transport characteristics, including multiple charge carriers, logarithmic dependence of resistance on temperature, antilocalization corrections to conductance due to spin-orbit interactions, and linear positive magnetoresistance.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Long term stable deep red light-emitting electrochemical cells based on an emissive, rigid cationic Ir( iii ) complex

Here, the new cationic iridium complex [Ir(bzq) 2 (biq)][PF 6 ] (bzq = benzo[ h ]quinolinato and biq = 2,2'-biquinoline) has been synthesized for application as an emitter in light emitting electrochemical cells (LECs). The molecular structure and crystal packing of this complex were established by single X-ray diffraction (SXRD). The electrochemical and photophysical properties of the complex were examined to determine the frontier orbital energies as well as the optical transitions that led to photoemission. The complex was found to emit at 644 nm and 662 nm for powder and thin films, respectively. A high powder photoluminescence quantum yield of 25% was determined, which is attributed to a reduction in vibrational modes of the complex due to the use of the rigid cyclometalated (C^N) bzq ligand. A LEC with [Ir(bzq) 2 (biq)][PF 6 ] as the emitter was fabricated which showed a deep red emission (662 nm) with a luminance of 33.65 cd m –2 , yielding a current efficiency of 0.33 cd A –1 and a power efficiency of 0.2 lm W –1 . Most importantly, the LEC based on [Ir(bzq) 2 (biq)][PF 6 ] demonstrated a lifetime of 280 hours which is among the longest device lifetimes reported for any deep red light emitting LEC.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Testing the predictive power of theory for Pd x Ir (100-x) alloy nanoparticles for the oxygen reduction reaction

Here, density functional theory (DFT) calculations of O and OH binding energies on triatomic surface ensembles of Pd x Ir (100-x) nanoalloys successfully predicted the overall trend in experimental oxygen reduction reaction (ORR) activity as a function of nanoparticle (NP) composition. Specifically, triatomic Pd 3 ensembles were found to possess optimal O and OH binding energies and were predicted to be highly active sites for the ORR, rivaling that of Pt(111). However, DFT calculations suggest that the O binding energy increases at active sites containing Ir, thereby decreasing ORR activity. Pd x Ir (100-x) nanoalloys were synthesized using a microwave-assisted method and their activity towards the ORR was tested using rotating disk voltammetry (RDV). As predicted, the bimetallic electrocatalysts exhibited worse catalytic activity than the Pd-only NPs. The strong qualitative correlation between the theoretical and experimental results demonstrates that the activity of individual active sites on the surface of NPs can serve as a proxy for overall activity. This is a particularly useful strategy for applying DFT calculations to electrocatalysts that are too large for true first-principle analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Blackbody radiation sources for the IR spectral range

Metrological radiometric facilities for optoelectronic instruments calibration utilize in terms of standards as radiation detectors in a form of cryogenic radiometers (CR), so as radiation sources. However in practice, there are no CR working within IR spectral range. An alternative way of radiometric calibration in middle and far IR ranges is to develop a parametric series of standard radiation sources - blackbody (BB) models. The paper describes some of BBs developed at VNIIOFI for the last time [1] from cryogenic (80 K to 200 K), to low (about 200 K to 400 K) and medium (400 K to 700 K) temperature regions for calibration of the IR instruments under cryogenic-vacuum conditions. These BBs are presented by models of both types: variable-temperature and based on fixed points of Ga or In. BBs are characterized with high temperature uniformity and stability. Copper and aluminum alloys are used as the radiation cavity materials. The required value of emissivity ε{sub λ} is achieved by using different black coatings. Low-temperature and cryogenic BBs are based on the principles of indirect multi-zone electric heating (with heat isolation from LN2 cooling loop, or by using an external liquid thermostat with circulating heat-transfer agent. The principles of operation, design and test results of BBs are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

2D IR spectroscopy reveals the role of water in the binding of channel-blocking drugs to the influenza M2 channel

Water is an integral part of the homotetrameric M2 proton channel of the influenza A virus, which not only assists proton conduction but could also play an important role in stabilizing channel-blocking drugs. Herein, we employ two dimensional infrared (2D IR) spectroscopy and site-specific IR probes, i.e., the amide I bands arising from isotopically labeled Ala30 and Gly34 residues, to probe how binding of either rimantadine or 7,7-spiran amine affects the water dynamics inside the M2 channel. Our results show, at neutral pH where the channel is non-conducting, that drug binding leads to a significant increase in the mobility of the channel water. A similar trend is also observed at pH 5.0 although the difference becomes smaller. Taken together, these results indicate that the channel water facilitates drug binding by increasing its entropy. Furthermore, the 2D IR spectral signatures obtained for both probes under different conditions collectively support a binding mechanism whereby amantadine-like drugs dock in the channel with their ammonium moiety pointing toward the histidine residues and interacting with a nearby water cluster, as predicted by molecular dynamics simulations. We believe these findings have important implications for designing new anti-influenza drugs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Phthalocyanine adsorption to graphene on Ir(111): Evidence for decoupling from vibrational spectroscopy

Phthalocyanine molecules have been adsorbed to Ir(111) and to graphene on Ir(111). From a comparison of scanning tunneling microscopy images of individual molecules adsorbed to the different surfaces alone it is difficult to discern potential differences in the molecular adsorption geometry. In contrast, vibrational spectroscopy using inelastic electron scattering unequivocally hints at strong molecule deformations on Ir(111) and at a planar adsorption geometry on graphene. The spectroscopic evidence for the different adsorption configurations is supported by density functional calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗