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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Four‐Electron Oxidative Addition of an N=N Double Bond at a Chromium Metallocyclopropene**

Abstract This report describes the synthesis of a pseudo‐tetrahedral chromium alkyne complex supported by a bidentate phosphinimide ligand and its reactivity with an azobenzene derivative. Characterization of the former by structural and computational methods reveals an unprecedented extent of alkyne activation by a formal chromium(II) center, suggesting that this complex is best described as a chromium(IV)‐metallocyclopropene. Exposure of this compound to 4,4′‐difluoroazobenzene results in the formation of a chromium(VI) diimido complex, which constitutes a rare 4‐electron oxidative addition of an N=N double bond. The isolation of a chromium(IV)‐hydrazido intermediate enabled mechanistic investigations of this challenging bond cleavage process. This work substantiates the notion that terminal phosphinimide ligands can engender first‐row transition metal ions with exceptional reactivity.

Chemistry↗
DOE OSTI2023

Organo‐Functionalized Lacunary Double Cubane‐Type Oxometallates: Synthesis, Structure, and Properties of [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (M=Co, Zn)

Abstract Organofunctionalized tetranuclear clusters [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (1, M=Co,2: M=Zn) containing an unprecedented oxometallacyclic {M 2 V 2 Cl 2 N 4 O 8 } (M=Co, Zn) framework have been prepared by solvothermal reactions. The new oxo‐alkoxide compounds were fully characterized by spectroscopic methods, magnetic susceptibility measurement, DFT and ab initio computational methods, and complete single‐crystal X‐ray diffraction structure analysis. The isostructural clusters are formed of edge‐sharing octahedral {VO 5 N} and trigonal bipyramidal {MO 3 NCl} units. Diethanolamine ligates the bimetallic lacunary double cubane core of1and2in an unusual two‐mode fashion, unobserved previously. In the crystalline state, the clusters of1and2are joined by hydrogen bonds to form a three‐dimensional network structure. Magnetic susceptibility data indicate weakly antiferromagnetic interactions between the vanadium centers [J iso (V IV −V IV )=−5.4(1); −3.9(2) cm −1 ], and inequivalent antiferromagnetic interactions between the cobalt and vanadium centers [J iso (V IV −Co II )=−12.6 and −7.5 cm −1 ] contained in1.

Chemistry↗
DOE OSTI2021

Mechanically robust hydrophobized double network hydrogels and their fundamental salt transport properties

Abstract Water swollen polymer networks are attractive for applications ranging from tissue regeneration to water purification. For water purification, charged polymers provide excellent ion separation properties. However, many ion exchange membranes (IEMs) are brittle, necessitating the use of thick support materials that ultimately decrease throughput. To this end, novel double network hydrogels (DNHs) with variable water content are prepared and characterized in terms of mechanical and ion transport properties to evaluate their potential utility as tough membrane materials. The first network contains fixed anionic charges, while the other is comprised of a copolymer with varied ratios of hydrophobic ethyl acrylate (EA) and hydrophilic dimethyl acrylamide (DMA) repeat units. Characterization of freestanding DNH films reveals a reduction in water content from 88 to 53 wt% and a simultaneous increase in ultimate stress and strain by ~3.5× and ~4.5×, respectively, for 95%/5% EA/DMA, relative to 100% DMA. Fundamental salt transport properties relevant to water purification, including permeability, solubility, and diffusivity, are measured and systematically compared with conventional membrane materials to inform the development of DNHs for membrane applications. The ability to simultaneously reduce water content and increase mechanical integrity highlights the potential of DNHs as a synthetic platform for future membrane applications.

Allen, Marshall J.↗
DOE OSTI2021

X‐ray scattering reveals disordered linkers and dynamic interfaces in complexes and mechanisms for DNA double‐strand break repair impacting cell and cancer biology

Abstract Evolutionary selection ensures specificity and efficiency in dynamic metastable macromolecular machines that repair DNA damage without releasing toxic and mutagenic intermediates. Here we examine non‐homologous end joining (NHEJ) as the primary conserved DNA double‐strand break (DSB) repair process in human cells. NHEJ has exemplary key roles in networks determining the development, outcome of cancer treatments by DSB‐inducing agents, generation of antibody and T‐cell receptor diversity, and innate immune response for RNA viruses. We determine mechanistic insights into NHEJ structural biochemistry focusing upon advanced small angle X‐ray scattering (SAXS) results combined with X‐ray crystallography (MX) and cryo‐electron microscopy (cryo‐EM). SAXS coupled to atomic structures enables integrated structural biology for objective quantitative assessment of conformational ensembles and assemblies in solution, intra‐molecular distances, structural similarity, functional disorder, conformational switching, and flexibility. Importantly, NHEJ complexes in solution undergo larger allosteric transitions than seen in their cryo‐EM or MX structures. In the long‐range synaptic complex, X‐ray repair cross‐complementing 4 (XRCC4) plus XRCC4‐like‐factor (XLF) form a flexible bridge and linchpin for DNA ends bound to KU heterodimer (Ku70/80) and DNA‐PKcs (DNA‐dependent protein kinase catalytic subunit). Upon binding two DNA ends, auto‐phosphorylation opens DNA‐PKcs dimer licensing NHEJ via concerted conformational transformations of XLF‐XRCC4, XLF–Ku80, and LigIV BRCT –Ku70 interfaces. Integrated structures reveal multifunctional roles for disordered linkers and modular dynamic interfaces promoting DSB end processing and alignment into the short‐range complex for ligation by LigIV. Integrated findings define dynamic assemblies fundamental to designing separation‐of‐function mutants and allosteric inhibitors targeting conformational transitions in multifunctional complexes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Exploring novel HIV ‐1 reverse transcriptase inhibitors with drug‐resistant mutants: A double mutant surprise

Abstract HIV‐1 reverse transcriptase (RT) remains a key target for HIV drug development. As successful management of the disease requires lifelong treatment, the emergence of resistance mutations is inevitable, making development of new RT inhibitors, which remain effective against resistant variants crucial. To this end, previous computationally guided drug design efforts have resulted in catechol diether compounds, which inhibit wildtype RT with picomolar affinities and appear to be promising preclinical candidates. To confirm that these compounds remain potent against Y181C, a widespread mutation conferring resistance to first generation inhibitors, they were screened against the HIV‐1 N119 clinical isolate, reported as a Y181C single mutant. In comparison to a molecular clone with the same mutation, N119 appears less susceptible to inhibition by our preclinical candidate compounds. A more detailed sequencing effort determined that N119 was misidentified and carries V106A in combination with Y181C. While both indolizine and naphthalene substituted catechol diethers are potent against the classical Y181C single mutant, the addition of V106A confers more resistance against the indolizine derivatives than the naphthalene derivatives. Crystal structures presented in this study highlight key features of the naphthyl group, which allow these compounds to remain potent in the double mutant, including stronger interactions with F227 and less reliance on V106 for stabilization of the ethoxy‐uracil ring, which makes critical hydrogen bonds with other residues in the binding pocket.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Atomically Dispersed Silver Atoms Embedded in NiCo Layer Double Hydroxide Boost Oxygen Evolution Reaction

Abstract Bimetallic layered double hydroxides (LDHs) are promising catalysts for anodic oxygen evolution reaction (OER) in alkaline media. Despite good stability, NiCo LDH displays an unsatisfactory OER activity relative to the most robust NiFe LDH and CoFe LDH. Herein, a novel NiCo LDH electrocatalyst modified with single‐atom silver grown on carbon cloth (Ag SA ‐NiCo LDH/CC) that exhibits exceptional OER activity and stability in 1.0 m KOH is reported. The Ag SA ‐NiCo LDH/CC catalyst only requires a low overpotential of 192 mV to reach a current density of 10 mA cm −2 , obviously boosting the OER activity of NiCo LDH/CC (410 mV@10 mA cm −2 ). Inspiringly, Ag SA ‐NiCo LDH/CC can maintain its high activity for up to 500 h at a large current density of 100 mA cm −2 , exceeding most single‐atom OER catalysts. In situ Raman spectroscopy studies uncover that the in situ formed NiCoOOH during OER is the real active species. Hard X‐ray absorption spectrum (XAS) and density functional theory (DFT) calculations validate that single‐atom Ag occupying Ni site increases the chemical valence of Ni elements, and then weakens the adsorption of oxygen‐contained intermediates on Ni sites, fundamentally accounting for the enhanced OER performance.

Chemistry↗
DOE OSTI2025

Monocrystalline CdSeTe/MgCdTe Double‐Heterostructure Solar Cells

This article reports monocrystalline CdSeTe/MgCdTe double‐heterostructure (DH) solar cells with varying Se compositions in the absorber layers that are grown on InSb substrates by using molecular beam epitaxy. The Se composition in the samples studied is determined to be 4%–11% through high‐resolution X‐ray diffraction (XRD) and photoluminescence measurements. Increased Se incorporation induces higher defect density attributed to increased lattice mismatch, and mixed‐phase formation due to the small difference in formation energies between the wurtzite and zinc blende phases of CdSe, which causes stacking faults and grain boundaries. Devices are fabricated by directly depositing an n‐type indium tin oxide (ITO) layer on the CdSeTe/MgCdTe DHs followed by Ag metal contacts. Reduced bandgap is observed in solar cells with increased Se composition. The devices with an absorber containing 4% Se exhibit an average open‐circuit voltage ( V OC ) of 0.925 V, a short‐circuit current density ( J SC ) of 23.4 mA/cm 2 , a fill factor ( FF ) of 0.650 and an efficiency of 14.1% without anti‐reflection coating. Absorbers with higher Se compositions result in poor device performance, mainly attributed to high defect density in the materials.

Ju, Zheng [Center for Photonics Innovation Arizona↗
DOE OSTI2023

Austenite Formation and Manganese Partitioning during Double Soaking of an Ultralow Carbon Medium‐Manganese Steel

Double soaking (DS) is a thermal processing route intended to produce austenite–martensite microstructures in steels containing austenite‐stabilizing additions and consists of intercritical annealing (primary soaking), followed by heating and brief isothermal holding at an increased temperature (secondary soaking), and quenching. Herein, experimental dilatometry during DS of a medium‐manganese (Mn) steel with nominally 7 wt% Mn and an ultralow residual carbon concentration, in combination with phase‐field simulations of austenite formation during secondary soaking, is presented. The feasibility of maintaining heterogeneous Mn distributions during DS is demonstrated and insight is provided on the effects of the secondary soaking temperature and prior Mn distribution on the ferrite‐to‐austenite phase transformation during the secondary soaking portion of the DS treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Side-Chain Nanophase Separation Broadens the Double-Gyroid Stability Window in PS–PODMA Diblock Copolymers

Expanding access to bicontinuous network phases in block copolymers remains an important challenge because the double gyroid (DG) phase is usually stable only within a narrow composition window in conventional diblock copolymers. Here, we show that poly(styrene-block-octadecyl methacrylate) (PS-b-PODMA) exhibits an unusually broad DG window. Small-angle X-ray scattering measurements across a wide composition range reveal lamellar and hexagonally packed cylindrical phases at higher polystyrene fractions. In contrast, the DG phase appears over 0.22 ≤ fPS ≤ 0.35, with DG/BCC and DG/HEX coexistence near fPS = 0.18 and 0.40, respectively. This broad DG window is much wider than those reported for neat diblock copolymers and is not readily explained by conformational asymmetry alone. Wide-angle X-ray scattering detects a characteristic signature of nanophase separation within the PODMA-rich domains, indicating that side-chain ordering introduces an additional internal length scale. These results suggest that hierarchical side-chain nanophase separation modifies packing frustration and curvature selection, thereby broadening DG stability and providing a new molecular design strategy for stabilizing complex network morphologies.

Seko, Tamio↗
DOE OSTI2021

Measurements of top-quark pair single- and double-differential cross-sections in the all-hadronic channel in pp collisions at $ \sqrt{\mathrm{s}} $ = 13 TeV using the ATLAS detector

Differential cross-sections are measured for top-quark pair production in the all-hadronic decay mode, using proton-proton collision events collected by the ATLAS experiment in which all six decay jets are separately resolved. Absolute and normalised single- and double-differential cross-sections are measured at particle and parton level as a function of various kinematic variables. Emphasis is placed on well-measured observables in fully reconstructed final states, as well as on the study of correlations between the top-quark pair system and additional jet radiation identified in the event. The study is performed using data from proton-proton collisions at s = 13 TeV collected by the ATLAS detector at CERN’s Large Hadron Collider in 2015 and 2016, corresponding to an integrated luminosity of 36.1 fb - 1 . The rapidities of the individual top quarks and of the top-quark pair are well modelled by several independent event generators. Significant mismodelling is observed in the transverse momenta of the leading three jet emissions, while the leading top-quark transverse momentum and top-quark pair transverse momentum are both found to be incompatible with several theoretical predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Reactor rate modulation oscillation analysis with two detectors in Double Chooz

A θ 13 oscillation analysis based on the observed antineutrino rates at the Double Chooz far and near detectors for different reactor power conditions is presented. This approach provides a so far unique simultaneous determination of θ 13 and the total background rates without relying on any assumptions on the specific background contributions. The analysis comprises 865 days of data collected in both detectors with at least one reactor in operation. The oscillation results are enhanced by the use of 24.06 days (12.74 days) of reactor-off data in the far (near) detector. The analysis considers the ${\overline{\nu}}_e$ interactions up to a visible energy of 8.5 MeV, using the events at higher energies to build a cosmogenic background model considering fast-neutrons interactions and 9 Li decays. The background-model-independent determination of the mixing angle yields sin 2 (2 θ 13 ) = 0.094 ± 0.017, being the best-fit total background rates fully consistent with the cosmogenic background model. A second oscillation analysis is also performed constraining the total background rates to the cosmogenic background estimates. While the central value is not significantly modified due to the consistency between the reactor-off data and the background estimates, the addition of the background model reduces the uncertainty on θ 13 to 0.015. Along with the oscillation results, the normalization of the anti-neutrino rate is measured with a precision of 0.86%, reducing the 1.43% uncertainty associated to the expectation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Scalar-induced neutrinoless double beta decay in SU(5)

We discuss the role of heavy scalar fields in mediating neutrinoless double beta decay (0νββ) within the SU(5) Grand Unified Theory framework, extended suitably to include neutrino mass. In such a minimal realistic SU(5) setup for fermion masses, the scalar contributions to 0νββ are extremely suppressed as a consequence of the proton decay bound. We circumvent this problem by imposing a discrete Z 3 symmetry. However, the scalar contributions to 0νββ remain suppressed in this SU(5) x Z 3 model due to the neutrino mass constraint. We find that the 0νββ contribution can be enhanced by extending the scalar sector with an additional 15-dimensional scalar representation with suitable Z 3 charge. Such an extension not only yields realistic fermion mass spectra but also leads to experimentally testable predictions in upcoming ton-scale 0νββ searches, which can be used as a sensitive probe of the new scalars across a broad range, from LHC-accessible scales up to ∼ 10 10 GeV.

Baryon/Lepton Number Violation↗
DOE OSTI2022

Measurement and QCD analysis of double-differential inclusive jet cross sections in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A measurement of the inclusive jet production in proton-proton collisions at the LHC at $ \sqrt{s} $ = 13 TeV is presented. The double-differential cross sections are measured as a function of the jet transverse momentum p$_{T}$ and the absolute jet rapidity |y|. The anti-k$_{T}$ clustering algorithm is used with distance parameter of 0.4 (0.7) in a phase space region with jet p$_{T}$ from 97 GeV up to 3.1 TeV and |y| < 2.0. Data collected with the CMS detector are used, corresponding to an integrated luminosity of 36.3 fb$^{-1}$ (33.5 fb$^{-1}$). The measurement is used in a comprehensive QCD analysis at next-to-next-to-leading order, which results in significant improvement in the accuracy of the parton distributions in the proton. Simultaneously, the value of the strong coupling constant at the Z boson mass is extracted as α$_{S}$(m$_{Z}$) = 0.1170±0.0019. For the first time, these data are used in a standard model effective field theory analysis at next-to-leading order, where parton distributions and the QCD parameters are extracted simultaneously with imposed constraints on the Wilson coefficient c$_{1}$ of 4-quark contact interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

AdS Higgs mechanism from double trace deformed CFT

Explicit breaking of a global symmetry in a conformal field theory is holographically dual to giving mass to a gauge field living in AdS via the Higgs mechanism. We show that if this breaking is induced via a double trace deformation the Higgs mechanism is induced via a scalar loop diagram. The mass can be calculated analytically in both bulk and field theory and we find perfect agreement. While representing familiar physics, the mechanism is identical to how the graviton picks up a mass in the holographic dual of a conformal field theory coupled to a bath.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Neutrinoless double beta decay via light neutralinos in R-parity violating supersymmetry

We perform a study of neutrinoless double beta (0νββ) decay mediated by the lightest neutralino of arbitrary mass in the minimal supersymmetric Standard Model (MSSM) under the presence of R-parity violating trilinear interactions. In this scenario, the exchange of the lightest neutralino can result in 0νββ decay of either long-range or short-range behaviour, depending on the neutralino mass. Using nuclear matrix elements calculated in the interacting boson model, we use an interpolation between the long- and short-range behaviours with an approximate formula. The non-observation of 0νββ decay is then used to place constraints on the supersymmetry parameter space, compatible with constraints from collider experiments. We compare these constraints to bounds from pion decays, CKM unitarity and big bang nucleosynthesis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

EFT for soft drop double differential cross section

We develop a factorization framework to compute the double differential cross section in soft drop groomed jet mass and groomed jet radius. We describe the effective theories in the large, intermediate, and small groomed jet radius regions defined by the interplay of the jet mass and the groomed jet radius measurement. As an application we present the NLL' results for the perturbative moments that are related to the coefficients C 1 and C 2 that specify the leading hadronization corrections up to three universal parameters. We compare our results with Monte Carlo simulations and a calculation using the coherent branching method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Coaction and double-copy properties of configuration-space integrals at genus zero

We investigate configuration-space integrals over punctured Riemann spheres from the viewpoint of the motivic Galois coaction and double-copy structures generalizing the Kawai-Lewellen-Tye (KLT) relations in string theory. For this purpose, explicit bases of twisted cycles and cocycles are worked out whose orthonormality simplifies the coaction. We present methods to efficiently perform and organize the expansions of configuration-space integrals in the inverse string tension α' or the dimensional-regularization parameter ϵ of Feynman integrals. Generating-function techniques open up a new perspective on the coaction of multiple polylogarithms in any number of variables and analytic continuations in the unintegrated punctures. We present a compact recursion for a generalized KLT kernel and discuss its origin from intersection numbers of Stasheff polytopes and its implications for correlation functions of two-dimensional conformal field theories. We find a non-trivial example of correlation functions in (p, 2) minimal models, which can be normalized to become uniformly transcendental in the p → ∞ limit.

Conformal Field Theory↗
DOE OSTI2023

Loop-level double-copy for massive fermions in the fundamental

We find that unitarity cuts and the duality between color and kinematics are sufficient constraints to bootstrap D-dimensional QCD scattering amplitudes starting from three-particle tree-level. Specifically, we calculate tree level amplitudes through six-points, as well as the four-point one-loop correction for massive fermions in the fundamental representation of the gauge group — constructing a color-dual representation of the latter for the first time. To do so we clarify a prescription for functional kinematic ansatze involving fermionic matter. The advantages of color-dual calculation, familiar from particles in the adjoint, also apply here: only a small number of basis topologies must be constrained via physical information of the theory, and algebraic relations propagate this to a full solution. As all the QCD amplitudes we construct here are color-dual, they trivially generate D-dimensional amplitudes in gravitational theories via double-copy construction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗