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DOE OSTI2019

High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

The theoretical exploration of the phase diagrams of binary hydrides under pressure using ab initio crystal structure prediction techniques coupled with first principles calculations has led to the in silico discovery of numerous novel superconducting materials. This Perspective focuses on the alkaline earth and rare earth polyhydrides whose superconducting critical temperature, T c , was predicted to be above the boiling point of liquid nitrogen. After providing a brief overview of the computational protocol used to predict the structures of stable and metastable hydrides under pressure, we outline the equations that can be employed to estimate T c . The systems with a high T c can be classified according to the motifs found in their hydrogenic lattices. Here, the highest T c s are found for cages that are reminiscent of clathrates and the lowest for systems that contain atomic and molecular hydrogen. A wide variety of hydrogenic motifs including 1- and 2-dimensional lattices, as well as H δ– 10 molecular units comprising fused H δ– 5 pentagons, are present in phases with intermediate T c s. Some of these phases are predicted to be superconducting at room temperature. Some may have recently been synthesized in diamond anvil cells.

08 HYDROGEN↗

DOE OSTI2016

Focused Research Group in Correlated Electron and Complex Materials

While the remarkable physical properties of correlated and complex electronic materials hold great promise for technological applications, one of the key values of the research in this field is its profound impact on fundamental physics. The transition metal oxides, pnictides, and chalcogenides play a key role and occupy an especially important place in this field. The basic reason is that the outer shell of transition metals contains the atomic d-orbitals that have small spatial extent, but not too small to behave as localized orbtials. These d-electrons therefore have a small wave function overlap in a solid, e.g. in an octahedral environment, and form energy bands that are relatively narrow and on the scale of the short-range intra-atomic Coulomb repulsion (Hubbard U). In this intermediate correlation regime lies the challenge of the many-body physics responsible for new and unconventional physical properties. The study of correlated electron and complex materials represents both the challenge and the vitality of condensed matter and materials physics and often demands close collaborations among theoretical and experimental groups with complementary techniques. Our team has a track record and a long-term research goal of studying the unusual complexities and emergent behaviors in the charge, spin, and orbital sectors of the transition metal compounds in order to gain basic knowledge of the quantum electronic states of matter. During the funding period of this grant, the team continued their close collaborations between theory, angle-resolved photoemission spectroscopy, and scanning tunneling microscopy and made significant progress and contributions to the field of iron-based superconductors, copper-oxide high-temperature superconductors, triangular lattice transition metal oxide cobaltates, strontium ruthenates, spin orbital coupled iridates, as well as topological insulators and other topological quantum states of matter. These results include both new discoveries and the resolution to outstanding and unresolved issues. It should be emphasized that the DOE funding provided the crucial support for the close and meaningful collaborations of the focused research group that go far beyond simply putting the research papers from each group together. Indeed, the majority of the publications involved multiple PIs and collaborations between theory and experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Kinetically and Crystallographically Guided Mutations of a Benzoate CoA Ligase (BadA) Elucidate Mechanism and Expand Substrate Permissivity

A benzoate CoA ligase (BadA), isolated from the bacterium Rhodopseudomonas palustris, catalyzes the conversion of benzoate to benzoyl CoA on the catabolic pathway of aromatic carboxylic acids. Herein, apparent Michaelis constants k cat app and K M app were determined for an expanded array of 31 substrates chosen to systematically probe the active site architecture of the enzyme and provide a baseline for expansion of wild-type substrate specificity. Acyl CoA products were observed for 25 of the 31 substrates; in general, BadA converted ortho-substituted substrates better than the corresponding meta and para regioisomers, and the turnover number was more affected by steric rather than electronic effects. The kinetic data are interpreted in relation to six crystal structures of BadA in complex with several substrates and a benzoyl-AMP reaction intermediate. In contrast to other known natural substrate-bound benzoate ligase structures, all substrate-bound BadA structures adopted the thiolation conformation instead of the adenylation conformation. We also observed all the aryl carboxylates to be uniquely oriented within the active site, relative to other structures. Together, the kinetics and structural data suggested a mechanism that involves substrate binding in the thiolation conformation, followed by substrate rotation to an active orientation upon the transition to the adenylation conformation. On the basis of this hypothesis and the structural data, sterically demanding active site residues were mutated, and the substrate specificity was expanded substantially versus that of BadA. Novel activities were seen for substrates with larger substituents, including phenyl acetate. Additionally, the mutant Lys427Ala identified this nonconserved residue as essential for the thiolation step of BadA, but not adenylation. Furthermore, these variously acylated CoAs can serve as novel substrates of acyl CoA-dependent acyltransferases in coupled enzyme assays to produce analogues of bioactive natural products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Dehalogenation of Chlorinated Ethenes to Ethene by a Novel Isolate, “ Candidatus Dehalogenimonas etheniformans”

Dehalococcoides mccartyi strains harboring vinyl chloride (VC) reductive dehalogenase (RDase) genes are keystone bacteria for VC detoxification in groundwater aquifers, and bioremediation monitoring regimens focus on D. mccartyi biomarkers. We isolated a novel anaerobic bacterium, “Candidatus Dehalogenimonas etheniformans” strain GP, capable of respiratory dechlorination of VC to ethene. This bacterium couples formate and hydrogen (H2) oxidation to the reduction of trichloro-ethene (TCE), all dichloroethene (DCE) isomers, and VC with acetate as the carbon source. Cultures that received formate and H2 consumed the two electron donors concomitantly at similar rates. A 16S rRNA gene-targeted quantitative PCR (qPCR) assay measured growth yields of (1.2 ± 0.2) × 10 8 and (1.9 ± 0.2) × 10 8 cells per μmol of VC dechlorinated in cultures with H 2 or formate as electron donor, respectively. About 1.5-fold higher cell numbers were measured with qPCR targeting cerA, a single-copy gene encoding a putative VC RDase. A VC dechlorination rate of 215 ± 40 μmol L -1 day -1 was measured at 30°C, with about 25% of this activity occurring at 15°C. Increasing NaCl concentrations progressively impacted VC dechlorination rates, and dechlorination ceased at 15 g NaCl L -1 . During growth with TCE, all DCE isomers were intermediates. Tetrachloroethene was not dechlorinated and inhibited dechlorination of other chlorinated ethenes. Carbon monoxide formed and accumulated as a metabolic by-product in dechlorinating cultures and impacted reductive dechlorination activity. Finally, the isolation of a new Dehalogenimonas species able to effectively dechlorinate toxic chlorinated ethenes to benign ethene expands our understanding of the reductive dechlorination process, with implications for bioremediation and environmental monitoring.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Receptor Activation of HIV-1 Env Leads to Asymmetric Exposure of the gp41 Trimer

Structural rearrangements of HIV-1 glycoprotein Env promote viral entry through membrane fusion. Env is a symmetric homotrimer with each protomer composed of surface subunit gp120 and transmembrane subunit gp41. Cellular CD4- and chemokine receptor-binding to gp120 coordinate conformational changes in gp41, first to an extended prehairpin intermediate (PHI) and, ultimately, into a fusogenic trimer-of-hairpins (TOH). HIV-1 fusion inhibitors target gp41 in the PHI and block TOH formation. To characterize structural transformations into and through the PHI, we employed asymmetric Env trimers containing both high and low affinity binding sites for individual fusion inhibitors. Asymmetry was achieved using engineered Env heterotrimers composed of protomers deficient in either CD4- or chemokine receptor-binding. Linking receptor engagement to inhibitor affinity allowed us to assess conformational changes of individual Env protomers in the context of a functioning trimer. We found that the transition into the PHI could occur symmetrically or asymmetrically depending on the stoichiometry of CD4 binding. Sequential engagement of multiple CD4s promoted progressive exposure of individual fusion inhibitor binding sites in a CD4-dependent fashion. By contrast, engagement of only a single CD4 molecule led to a delayed, but symmetric, exposure of the gp41 trimer. This complex coupling between Env-CD4 interaction and gp41 exposure explained the multiphasic fusion-inhibitor titration observed for a mutant Env homotrimer with a naturally asymmetric gp41. Our results suggest that the spatial and temporal exposure of gp41 can proceed in a nonconcerted, asymmetric manner depending on the number of CD4s that engage the Env trimer. The findings have important implications for the mechanism of viral membrane fusion and the development of vaccine candidates designed to elicit neutralizing antibodies targeting gp41 in the PHI.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Revealing Coexisting Cu0–Cu+ Sites in Cu3N Nanoensembles for Selective CC Coupling of CO2 Under Low Overpotential

To address a long-existing debate on what copper species are responsible for efficient CC coupling, especially ethanol formation, in electrochemical CO2 reduction reaction, herein, a comprehensive study using Cu3N nanocubes with a uniform size and shape, alongside a single crystalline phase is reported. The Cu3N nanoensemble electrode has a remarkable Faradaic efficiency (FE) of 64% for ethanol production at a relatively low potential of -0.6 V versus reversible hydrogen electrode. Through in-operando X-ray absorption spectroscopy study, a dynamic phase evolution that directly correlates with changes in FE across varying applied potentials is observed. Notably, the nanoensemble with a composition of ≈71% Cu+ and 29% Cu0 is identified as being selective for ethanol formation at the low overpotential. Conversely, a predominantly metallic Cu phase formed at potentials more negative than -0.6 V favors the hydrogen evolution reaction. Density functional theory calculations at the Cu3N-Cu interface substantiate that the coexistence of Cu0-Cu+ not only energetically favors the ethanol reaction pathway but also destabilizes the intermediates for ethylene pathway.

*CH-CHO as an intermediate for ethanol production↗

DOE OSTI2018

A bacterial flavin‐dependent oxidoreductase that captures carbon dioxide into biomass

Atmospheric carbon dioxide is used as a carbon source for building biomass in plants and photosynthetic microbes. Non‐photosynthetic processes that also fix carbon dioxide have more recently been discovered. This research focuses on a microbial mechanism for coupling acetone to CO 2 to make a central metabolite, acetoacetate. The key reaction is catalyzed by NADPH‐2‐ketopropyl‐coenzyme M oxidoreductase/carboxylase (2‐KPCC), a bacterial enzyme that is part of the flavin and cysteine‐disulfide containing oxidoreductase family (DSORs) which are best known for reducing metallic or disulfide substrates. Our research asks: how has nature repurposed a DSOR to, uniquely, break a C‐S bond and then trap and fix CO 2 ? 2‐KPCC lacks a conserved, catalytically essential acid‐base histidine possessed by all other DSOR enzymes, having instead a phenylalanine (F501) at the same position. Mutagenesis showed that a F501H mutant has a similar rate of catalytic turnover; however, the product is acetone instead of acetoacetate (Figure 1). We hypothesized that F501 is important for both the reductive half reaction – which generates the reactive, C‐S bond breaking form of the active site – and for the oxidative half, in which an enolacetone intermediate reacts with either the correct (CO 2 ) or incorrect (H + ) electrophile. In this study, we used real‐time and spectroscopic methods to examine the reductive half reaction. In typical DSORs, this reaction generates a Cys/FAD charge transfer species. However, we showed that 2‐KPCC generates an electronically unique form of the active site, in which the flavin is oxidized and a pair of active site histidines are reduced and protonated. We hypothesize that this form of the active site generates the substrate‐reactive Cys in a more nucleophilic form, where it is capable of cleaving relatively strong C‐S bonds. The resulting enolacetone carbanion is an extremely potent nucleophile that is capable of directly attacking CO 2 . Research on 2‐KPCC and other biological CO 2 fixation methods adds to our arsenal of strategies for carbon dioxide capture and use. Support or Funding Information DOE:DE‐FG02‐04ER15563 This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Mattice, Jenna↗

DOE OSTI2012

Preliminary studies on the heat exchanger option for S-CO{sub 2} power conversion cycle coupled to water cooled SMR

For more than a half century, the steam Rankine cycle had been the major power conversion cycle for a nuclear power plant. However, as the interest on the next generation reactors grows, a variety of alternative power conversion systems have been studied. Among them, the S-CO{sub 2} cycle (Supercritical carbon dioxide Brayton cycle) is considered as a promising candidate due to several benefits such as 1) Relatively high thermal efficiency at relatively low turbine inlet temperature, 2) High efficiency with simple lay-out 3) Compactness of turbo-machineries. 4) Compactness of total cycle combined with PCHE (Printed Circuit Heat Exchanger). According to the conventional classification of heat exchangers (HE), there are three kind of HE, 1) Tubular HEs, 2) Plate-type HEs, 3) Extended surface HEs. So far, the researcher has mostly assumed PCHE type HE for the S-CO{sub 2} cycle due to its compactness with reasonably low pressure drop. However, PCHE is currently one of the most expensive components in the cycle, which can have a negative effect on the economics of the cycle. Therefore, an alternative for the HE should be seriously investigated. By comparing the operating condition (pressure and temperature) there are three kind of HE in the S-CO{sub 2} cycle, 1) IHX (Intermediate Heat exchanger) 2) Recuperator and 3) Pre-cooler. In each heat exchanger, hot side and cold side coolants are different, i.e. reactor coolant to S-CO{sub 2} (IHX), S-CO{sub 2} to S-CO{sub 2}(Recuperator), S-CO{sub 2} to water (Pre-cooler). By considering all the attributes mentioned above, all existing types of heat exchangers are compared to find a possible alternative to PCHE. The comparing factors are 1) Size(volume), 2) Cost. Plate fin type HEs are considered to be the most competitive heat exchanger regarding the size and the cost after some improvements on the design limit are made. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Structural features of early fuel cycle taggant incorporation for intentional nuclear forensics

To develop strategies for incorporating transition metal taggants (Fe, Cr, and Ni) into oxide fuels and to understand how these taggant candidates persist through early fuel cycle processes, synthetic procedures are modified from established production routes to yield intentionally tagged early fuel cycle intermediates including uranyl nitrate hexahydrate (UNH, UO 2 (NO 3 ) 2 ·6H 2 O), uranyl peroxide tetrahydrate (studtite, UO 2 O 2 ·4H 2 O), and uranyl peroxide dihydrate (metastudtite, UO 2 O 2 ·2H 2 O). First, Fe, Cr, and Ni nitrate solutions are introduced to an aqueous solution of UNH followed by precipitation to produce tagged UNH. Then, studtite is precipitated from UNH followed by dehydration to metastudtite. Structural influences of taggant incorporation within all synthesized phases are investigated using powder X-ray diffraction (PXRD) and Raman spectroscopy to provide insight into crystallographic modifications resulting from the addition of tags to these early fuel cycle materials and elucidate the chemical form of taggants introduced at these stages. The possibility of segregation of taggant species into discrete phases within U matrices was examined using scanning electron microscopy with energy dispersive X-ray spectroscopy. Taggant concentrations in solid-phase materials were determined using inductively coupled plasma-optical emission spectroscopy. Observations from Raman spectroscopy and PXRD indicate that introducing transition metal tags during uranyl nitrate precipitation results in potential impurity phase segregation in UNH, but transition metal incorporation is suggested by results for tagged uranyl peroxide materials. Further, results from this study will inform strategies for optimizing taggant incorporation in UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

The oxygen reduction reaction catalyzed by Synechocystis sp. PCC 6803 flavodiiron proteins

Photosynthetic flavodiiron (Flv) proteins bind flavin and non-heme Fe cofactors and catalyze the oxygen reduction reaction (ORR) coupled to oxidation of reduced pyridine nucleotides during photosynthetic growth. The activity of Flvs have also been observed to form an important catalytic redox loop with water oxidation necessary for preserving photosynthetic electron transport function in cyanobacteria. To determine how these functions may be related, we investigated the kinetic properties of Flv1 and Flv3 from Synechocystis sp. PCC 6803. Under an oxygen atmosphere, Flv1 and Flv3 were found to catalyze ORR with either NADH or NADPH as the electron donor. Reaction velocity curves were sigmoidal and Flv binding of NAD(P)H was cooperative. Based on mass spectrometry generated structural models, each Flv assembles as a homodimer with two oxidoreductase domains capable of binding two molecules of NAD(P)H per subunit, and the flavins are arranged to support electron transfer to the diiron sites for oxygen reduction. Titrations with NAD(P)H resulted in reduction of the diiron site without the accumulation of stable, reduced flavin intermediates. Altogether, the results provide new insights on the properties of Flv1 and Flv3 that enable tight control of reactivity for the complete reduction of oxygen to water, and in this capacity help preserve photosynthetic electron transport function.

09 BIOMASS FUELS↗

DOE OSTI2015

Energy transfer dynamics in trimers and aggregates of light-harvesting complex II probed by 2D electronic spectroscopy

The pathways and dynamics of excitation energy transfer between the chlorophyll (Chl) domains in solubilized trimeric and aggregated light-harvesting complex II (LHCII) are examined using two-dimensional electronic spectroscopy (2DES). The LHCII trimers and aggregates exhibit the unquenched and quenched excitonic states of Chl a, respectively. 2DES allows direct correlation of excitation and emission energies of coupled states over population time delays, hence enabling mapping of the energy flow between Chls. By the excitation of the entire Chl b Q{sub y} band, energy transfer from Chl b to Chl a states is monitored in the LHCII trimers and aggregates. Global analysis of the two-dimensional (2D) spectra reveals that energy transfer from Chl b to Chl a occurs on fast and slow time scales of 240–270 fs and 2.8 ps for both forms of LHCII. 2D decay-associated spectra resulting from the global analysis identify the correlation between Chl states involved in the energy transfer and decay at a given lifetime. The contribution of singlet–singlet annihilation on the kinetics of Chl energy transfer and decay is also modelled and discussed. The results show a marked change in the energy transfer kinetics in the time range of a few picoseconds. Owing to slow energy equilibration processes, long-lived intermediate Chl a states are present in solubilized trimers, while in aggregates, the population decay of these excited states is significantly accelerated, suggesting that, overall, the energy transfer within the LHCII complexes is faster in the aggregated state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The multichannel i -propyl + O2 reaction system: A model of secondary alkyl radical oxidation

The i-propyl + O2 reaction mechanism has been investigated by definitive quantum chemical methods to establish this system as a benchmark for the combustion of secondary alkyl radicals. Focal point analyses extrapolating to the ab initio limit were performed based on explicit computations with electron correlation treatments through coupled cluster single, double, triple, and quadruple excitations and basis sets up to cc-pV5Z. The rigorous coupled cluster single, double, and triple excitations/cc-pVTZ level of theory was used to fully optimize all reaction species and transition states, thus, removing some substantial flaws in reference geometries existing in the literature. The vital i-propylperoxy radical (MIN1) and its concerted elimination transition state (TS1) were found 34.8 and 4.4 kcal mol−1 below the reactants, respectively. Two β-hydrogen transfer transition states (TS2, TS2′) lie above the reactants by (1.4, 2.5) kcal mol−1 and display large Born–Oppenheimer diagonal corrections indicative of nearby surface crossings. An α-hydrogen transfer transition state (TS5) is discovered 5.7 kcal mol−1 above the reactants that bifurcates into equivalent α-peroxy radical hanging wells (MIN3) prior to a highly exothermic dissociation into acetone + OH. The reverse TS5 → MIN1 intrinsic reaction path also displays fascinating features, including another bifurcation and a conical intersection of potential energy surfaces. An exhaustive conformational search of two hydroperoxypropyl (QOOH) intermediates (MIN2 and MIN3) of the i-propyl + O2 system located nine rotamers within 0.9 kcal mol−1 of the corresponding lowest-energy minima.

Chemistry↗

DOE OSTI2013

A new structural framework for integrating replication protein A into DNA processing machinery

By coupling the protection and organization of single-stranded DNA (ssDNA) with recruitment and alignment of DNA processing factors, replication protein A (RPA) lies at the heart of dynamic multi-protein DNA processing machinery. Nevertheless, how RPA coordinates biochemical functions of its eight domains remains unknown. We examined the structural biochemistry of RPA's DNA-binding activity, combining small-angle X-ray and neutron scattering with all-atom molecular dynamics simulations to investigate the architecture of RPA's DNA-binding core. The scattering data reveal compaction promoted by DNA binding; DNA-free RPA exists in an ensemble of states with inter-domain mobility and becomes progressively more condensed and less dynamic on binding ssDNA. Our results contrast with previous models proposing RPA initially binds ssDNA in a condensed state and becomes more extended as it fully engages the substrate. Moreover, the consensus view that RPA engages ssDNA in initial, intermediate and final stages conflicts with our data revealing that RPA undergoes two (not three) transitions as it binds ssDNA with no evidence for a discrete intermediate state. These results form a framework for understanding how RPA integrates the ssDNA substrate into DNA processing machinery, provides substrate access to its binding partners and promotes the progression and selection of DNA processing pathways.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Many-body chaos in the antiferromagnetic quantum critical metal

Here, we compute the scrambling rate at the antiferromagnetic (AFM) quantum critical point, using the fixed point theory found by Schlief, Lunts, and Lee. At this strongly coupled fixed point, there is an emergent control parameter $w \ll 1$ that is a ratio of natural parameters of the theory. The strong coupling is unequally felt by the two degrees of freedom: the bosonic AFM collective mode is heavily dressed by interactions with the electrons, while the electron is only marginally renormalized. We find that the scrambling rates act as a measure of the “degree of integrability” of each sector of the theory: the Lyapunov exponent for the boson $λ^{(B)}_L \sim \mathcal{O} (\sqrt{w})k_BT/ℏ$ is significantly larger than the fermion one $λ^{(F)}_L \sim \mathcal{O}(w^2)k_BT/ℏ$, where $\textit{T}$ is the temperature. Although the interaction strength in the theory is of order unity, the larger Lyapunov exponent is still parametrically smaller than the universal upper bound of $λ_L = 2πk_BT/ℏ$. We also compute the spatial spread of chaos by the boson operator, whose low-energy propagator is highly nonlocal. We find that this nonlocality leads to a scrambled region that grows exponentially fast at intermediate distances, giving an infinite “butterfly velocity” of the chaos front, a result that has also been found in lattice models with long-range interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

The RAPTR furnace: a rapid heating and cooling sample furnace for in situ X-ray scattering studies of temperature-induced reactions

In situX-ray scattering provides valuable insights into the mechanisms and kinetics of reactions and structural transformations. For reactions and structural transformations primarily driven by temperature, and not coupled to chemical/electrochemical triggers, our ability to initiate and quench processes thermally is a practical limit for probing fast reactive phenomena. Meaningful quantitative analysis requires the dynamic phenomena to be triggered on fast time scales relative to the reaction/transformation kinetics. This article describes a new sample furnace, the Rapid-Actuating Pneumatic Thermal Reactor or RAPTR, for time-resolvedin situX-ray scattering studies initiated by temperature. The RAPTR quickly heats and cools samples by translating them into and out of a pre-heated hot zone. Using diffraction thermometry, it is shown that the samples can be heated/cooled in 10 s or less, with temperatures up to ∼1000°C being accessible. The application of the RAPTR furnace is demonstrated by exploring a fast solid-state reaction: the synthesis of scheelite-type lead tungstate, PbWO 4 , from PbO and WO 3 for which Pb 3 WO 6 is identified as a previously unrecognized reaction intermediate.

Chemistry↗

NASA NTRS2012

Disc-jet Coupling in the 2009 Outburst of the Black Hole Candidate H1743-322

We present an intensive radio and X-ray monitoring campaign on the 2009 outburst of the Galactic black hole candidate X-ray binary H1743-322. With the high angular resolution of the Very Long Baseline Array, we resolve the jet ejection event and measure the proper motions of the jet ejecta relative to the position of the compact core jets detected at the beginning of the outburst. This allows us to accurately couple the moment when the jet ejection event occurred with X-ray spectral and timing signatures. We find that X-ray timing signatures are the best diagnostic of the jet ejection event in this outburst, which occurred as the X-ray variability began to decrease and the Type C quasi-periodic oscillations disappeared from the X-ray power density spectrum. However, this sequence of events does not appear to be replicated in all black hole X-ray binary outbursts, even within an individual source. In our observations of H1743-322, the ejection was contemporaneous with a quenching of the radio emission, prior to the start of the major radio flare. This contradicts previous assumptions that the onset of the radio flare marks the moment of ejection. The jet speed appears to vary between outbursts with a positive correlation outburst luminosity. The compact core radio jet reactivated on transition to the hard intermediate state at the end of the outburst and not when the source reached the low hard spectral state. Comparison with the known near-infrared behaviour of the compact jets suggests a gradual evolution of the compact jet power over a few days near beginning the and end of an outburst

Miller-Jones, J. C. A.↗

DOE OSTI2018

Sub-shell closure and shape coexistence in the transitional nucleus Zr 98

In the rapid shape change from spherical to deformed nuclei in the Z=40 Zr isotopic chain, recent work has identified shape coexistence in 96 Zr. Between 96 Zr and the strongly deformed 100 Zr, 98 Zr is expected to also exhibit coexistence of nuclear shapes. The degree of mixing between different configurations is mainly determined by the nucleon-nucleon interactions. For nuclear model predictions, experimental constraints are needed, but they are barely available for 98 Zr. To study low-lying transitions in 98 Zr, a Coulomb excitation experiment was conducted at the Argonne Tandem-Linac Accelerator System (ATLAS) facility using a 98 Zr beam extracted from the Californium Rare Ion Breeder Upgrade (CARIBU) ion source and Gamma-Ray Energy Tracking In-beam Nuclear Array (GRETINA) for γ-ray spectroscopy coupled to the compact heavy ion counter (CHICO2) for ion detection. Furthermore, this paper reports on the first decisive deduction of the B(E2;2 + 1 →0 + 1 ) transition strength in 98 Zr and on its interpretation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Observation of a Resonant Structure near the D s + D s - Threshold in the B + → D s + D s - K + Decay

An amplitude analysis of the B + → $D^{+}_{s}$ $D^{-}_{s}$ ⁢K + decay is carried out to study for the first time its intermediate resonant contributions, using proton-proton collision data collected with the LHCb detector at center-of-mass energies of 7, 8, and 13 TeV. A near-threshold peaking structure, referred to as X⁡(3960), is observed in the $D^{+}_{s}$ $D^{-}_{s}$ invariant-mass spectrum with significance greater than 12 standard deviations. The mass, width, and the quantum numbers of the structure are measured to be 3956 ± 5 ± 10 MeV, 43 ± 13 ± 8 MeV, and J P⁢C = 0 ++ , respectively, where the first uncertainties are statistical and the second systematic. The properties of the new structure are consistent with recent theoretical predictions for a state composed of c$\overline{c}$s$\overline{s}$ quarks. Evidence for an additional structure is found around 4140 MeV in the $D^{+}_{s}$ $D^{-}_{s}$ invariant mass, which might be caused either by a new resonance with the 0 ++ assignment or by a J/ψ⁢Φ ↔ $D^{+}_{s}$ $D^{-}_{s}$ coupled-channel effect.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗