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At least 1,297 records · Page 72

Optimizing the shape of photometric redshift distributions with clustering cross-correlations

We present an optimization method for the assignment of photometric galaxies to a chosen set of redshift bins. This is achieved by combining simulated annealing, an optimization algorithm inspired by solid-state physics, with an unsupervised machine learning method, a self-organizing map (SOM) of the observed colours of galaxies. Starting with a sample of galaxies that is divided into redshift bins based on a photometric redshift point estimate, the simulated annealing algorithm repeatedly reassigns SOM-selected subsamples of galaxies, which are close in colour, to alternative redshift bins. We optimize the clustering cross-correlation signal between photometric galaxies and a reference sample of galaxies with well-calibrated redshifts. Depending on the effect on the clustering signal, the reassignment is either accepted or rejected. By dynamically increasing the resolution of the SOM, the algorithm eventually converges to a solution that minimizes the number of mismatched galaxies in each tomographic redshift bin and thus improves the compactness of their corresponding redshift distribution. This method is demonstrated on the synthetic Legacy Survey of Space and Time cosmoDC2 catalogue. We find a significant decrease in the fraction of catastrophic outliers in the redshift distribution in all tomographic bins, most notably in the highest redshift bin with a decrease in the outlier fraction from 57 percent to 16 percent.

79 ASTRONOMY AND ASTROPHYSICS↗

Production of Gaseous Olefins from Syngas over a Cobalt-HZSM-5 Catalyst

Light olefins (C2–C5) are high-value platform chemicals used to produce plastics, lubricants, coating material, and surfactants, and can be intermediates to produce transportation fuels. In this study we report on the development of a Co-based catalyst for direct conversion of fossil as well as biomass derived syngas into light olefins that enables high conversion and olefin/paraffin (O/P) product ratio, minimal selectivity to CO2 (<?1%) and wax formation (C14+ selectivity?<?1%). Over a Co/HZSM-5 bi-functional catalyst 38% CO conversion with C2–C5 olefin selectivity of 48%, and O/P ratio of 4.0 was achieved at 240 °C, 17 bar, and 1.5 L/(g–h). In addition to a gaseous olefin-rich stream a C6–C13 mixed olefin/paraffin liquid byproduct was also produced with 25% selectivity. Both Co loading and the HZSM-5 acidity levels were optimized to maintain the balance between the hydrogenation and the cracking activity to generate high levels of C2–C4 olefins. A suite of catalyst characterization tools were used to correlate the physical and chemical property of the catalyst to the performance of the catalyst towards syngas conversion and C2–C4 olefin selectivity.

Maddi, Balakrishna↗

Correlation of magnetoelectric coupling in multiferroic BaTiO{sub 3}-BiFeO{sub 3} superlattices with oxygen vacancies and antiphase octahedral rotations

Multiferroic (BaTiO{sub 3}-BiFeO{sub 3}) × 15 multilayer heterostructures show high magnetoelectric (ME) coefficients α{sub ME} up to 24 V/cm·Oe at 300 K. This value is much higher than that of a single-phase BiFeO{sub 3} reference film (α{sub ME} = 4.2 V/cm·Oe). We found clear correlation of ME coefficients with increasing oxygen partial pressure during growth. ME coupling is highest for lower density of oxygen vacancy-related defects. Detailed scanning transmission electron microscopy and selected area electron diffraction microstructural investigations at 300 K revealed antiphase rotations of the oxygen octahedra in the BaTiO{sub 3} single layers, which are an additional correlated defect structure of the multilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

HIV-1 Envelope Glycoproteins from Diverse Clades Differentiate Antibody Responses and Durability among Vaccinees

Induction of broadly cross-reactive antiviral humoral responses with the capacity to target globally diverse circulating strains is a key goal for HIV-1 immunogen design. A major gap in the field is the identification of diverse HIV-1 envelope antigens to evaluate vaccine regimens for binding antibody breadth. In this study, we define unique antigen panels to map HIV-1 vaccine-elicited antibody breadth and durability. Diverse HIV-1 envelope glycoproteins were selected based on genetic and geographic diversity to cover the global epidemic, with a focus on sexually acquired transmitted/founder viruses with a tier 2 neutralization phenotype. Unique antigenicity was determined by nonredundancy (Spearman correlation), and antigens were clustered using partitioning around medoids (PAM) to identify antigen diversity. Cross-validation demonstrated that the PAM method was better than selection by reactivity and random selection. Analysis of vaccine-elicited V1V2 binding antibody in longitudinal samples from the RV144 clinical trial revealed the striking heterogeneity among individual vaccinees in maintaining durable responses. These data support the idea that a major goal for vaccine development is to improve antibody levels, breadth, and durability at the population level. Elucidating the level and durability of vaccine-elicited binding antibody breadth needed for protection is critical for the development of a globally efficacious HIV vaccine.

60 APPLIED LIFE SCIENCES↗

Hund's coupling assisted orbital-selective superconductivity in Ba1-xKxFe2As2

While the superconducting transition temperature of hole-doped Ba_{1-x}K_{x}Fe_{2}As_{2} decreases past optimal doping, superconductivity does not completely disappear even for the fully doped KFe_{2}As_{2} compound. In fact, superconductivity is robust through a Lifshitz transition where electron bands become hole-like around the zone corner at around x=0.7, thus challenging the conventional understanding of superconductivity in iron-based systems. High-resolution angle-resolved photoemission spectroscopy is used to investigate the superconducting gap structure, as well as the normal state electronic structure, around optimal doping and across the Lifshitz transition. Our findings reveal a largely orbital-dependent superconducting gap structure, where the more strongly correlated d_{xy} band has a vanishing superconducting gap at higher doping, aligning with the Hund's metal behavior observed in the normal state. Notably, the superconducting gap on the d_{xy} band disappears before the Lifshitz transition, suggesting that the Fermi surface topology may play a secondary role. We discuss how these results point to orbital-selective superconducting pairing and how strong correlations via Hund's coupling may shape superconducting gap structures in iron-based and other multiorbital superconductors.

FOS: Physical sciences↗

Study of sub-pixel position resolution with time-correlated transient signals in 3D pixelated CdZnTe detectors with varying pixel sizes

Here, we evaluated the sub-pixel position resolution achievable in large-volume CdZnTe pixelated detectors with conventional pixel patterns and for several different pixel sizes: 2.8 mm, 1.72 mm, 1.4 mm and 0.8 mm. Achieving position resolution below the physical dimensions of pixels (sub-pixel resolution) is a practical path for making high-granularity position-sensitive detectors, <100 μμm, using a limited number of pixels dictated by the mechanical constraints and multi-channel readout electronics. High position sensitivity is important for improving the imaging capability of CZT gamma cameras. It also allows for making more accurate corrections of response non-uniformities caused by crystal defects, thus enabling use of standard-grade (unselected) and less expensive CZT crystals for producing large-volume position-sensitive CZT detectors feasible for many practical applications. We analyzed the digitized charge signals from a representative 9 pixels and the cathode, generated using a pulsed-laser light beam focused down to 10 m (650 nm) to scan over a selected 3×3 pixel area. We applied our digital pulse processing technique to the time-correlated signals captured from adjacent pixels to achieve and evaluate the capability for sub-pixel position resolution. As an example, we also demonstrated an application of 3D corrections to improve the energy resolution and positional information of the events for the tested detectors.

36 MATERIALS SCIENCE↗

Association with pedogenic iron and aluminum: effects on soil organic carbon storage and stability in four temperate forest soils

Soil organic carbon (SOC) can be stabilized via association with iron (Fe) and aluminum (Al) minerals. Fe and Al can be strong predictors of SOC storage and turnover in soils with relatively high extractable metals content and moderately acidic to circumneutral pH. Here we test whether pedogenic Fe and Al influence SOC content and turnover in soils with low Fe and Al content and acidic pH. In soils from four sites spanning three soil orders, we quantified the amount of Fe and Al in operationally-defined poorly crystalline and organically-complexed phases using selective chemical dissolution applied to the soil fraction containing mineral-associated carbon. We evaluated the correlations of Fe and Al concentrations, mean annual precipitation (MAP), mean annual temperature (MAT), and pH with SOC content and 14C-based turnover times. We found that poorly crystalline Fe and Al content predicted SOC turnover times (p < 0.0001) consistent with findings of previous studies, while organically-complexed Fe and Al content was a better predictor of SOC concentration (p < 0.0001). Greater site-level MAP (p < 0.0001) and colder site-level MAT (p < 0.0001) were correlated with longer SOC turnover times but were not correlated with SOC content. Our results suggest that poorly crystalline Fe and Al effectively slow the turnover of SOC in these acidic soils, even when their combined content in the soil is less than 2% by mass. However, in the strongly acidic Spodosol, organo-metal complexes tended to be less stable resulting in a more actively cycling mineral-associated SOC pool.

14C↗

Approximate Latent Factor Algorithm for Scenario Selection and Weighting in Transmission Expansion Planning

One major difficulty in transmission expansion planning is selecting the representative scenarios to use to evaluate candidate transmission networks. The variability in demand and renewable generation makes the inclusion of several scenarios critical when calculating reliability and cost, but including too many scenarios in an optimization is computationally intractable. To reduce the number of representative operating conditions needed to obtain an accurate approximation of the system, we propose a method rooted in multivariate statistics that exploits the latent correlative structure between different scenarios and network configurations. The proposed algorithm includes an objective and rigorous way to select a subset of scenarios that provide as much information about the system as possible, and a method to accurately approximate the system cost from that scenario subset. The result is a set of scenarios and weights that are easily incorporated into traditional transmission expansion planning formulations. We apply this to a 312-bus WECC model with 8,736 distinct operating conditions. The transmission plans found with the proposed method are more reliable and have a lower total cost than those from other scenario reduction techniques, as well as a smaller error between the expected system performance from the optimization objective and the actual system performance.

42 ENGINEERING↗

RELAP-7 Closure Correlations

The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). The code is based on the INL’s modern scientific software development framework, MOOSE (Multi-Physics Object Oriented Simulation Environment). The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical integration methods, and physical models. The end result will be a reactor systems analysis capability that retains and improves upon RELAP5’s and TRACE’s capabilities and extends their analysis capabilities for all reactor system simulation scenarios. The RELAP-7 code utilizes the well-posed 7-equation two-phase flow model for compressible two-phase flow. Closure models used in the TRACE code has been reviewed and selected to reflect the progress made during the past decades and provide a basis for the colure correlations implemented in the RELAP-7 code. This document provides a summary on the closure correlations that are currently implemented in the RELAP-7 code. The closure correlations include sub-grid models that describe interactions between the fluids and the flow channel, and interactions between the two phases.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO 2 ) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. Here in this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammett $\sigma$ constants ($\sigma^-$), pK a s of the amines, and energies of the highest occupied molecular orbital (E HOMO )] to specific for the likely rate-limiting step [one-electron oxidation potentials (E ox )]. The selection of calculated descriptors (pK a ), E HOMO , and E ox ) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO 2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to E HOMO (calculated with a modest level of theory).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Catalog Sample of Low-mass Galaxies Observed in X-Rays with Central Candidate Black Holes

We present a sample of X-ray-selected candidate black holes in 51 low-mass galaxies with z ≤ 0.055 and masses up to 10{sup 10} M {sub ⊙} obtained by cross-correlating the NASA-SLOAN Atlas with the 3XMM catalog. We have also searched in the available catalogs for radio counterparts of the black hole candidates and find that 19 of the previously selected sources also have a radio counterpart. Our results show that about 37% of the galaxies of our sample host an X-ray source (associated with a radio counterpart) spatially coincident with the galaxy center, in agreement with other recent works. For these nuclear sources, the X-ray/radio fundamental plane relation allows one to estimate the mass of the (central) candidate black holes, which are in the range of 10{sup 4}–2 × 10{sup 8} M {sub ⊙} (with a median value of ≃3 × 10{sup 7} M {sub ⊙} and eight candidates having masses below 10{sup 7} M {sub ⊙}). This result, while suggesting that X-ray emitting black holes in low-mass galaxies may have had a key role in the evolution of such systems, makes it even more urgent to explain how such massive objects formed in galaxies. Of course, dedicated follow-up observations both in the X-ray and radio bands, as well as in the optical, are necessary in order to confirm our results.

79 ASTRONOMY AND ASTROPHYSICS↗

Theoretical analysis of the background intensity distribution in X-ray Birefringence Imaging using synchrotron bending-magnet radiation

In the recently developed technique of X-ray Birefringence Imaging, molecular orientational order in anisotropic materials is studied by exploiting the birefringence of linearly polarized X-rays with energy close to an absorption edge of an element in the material. In the experimental setup, a vertically deflecting high-resolution double-crystal monochromator is used upstream from the sample to select the appropriate photon energy, and a horizontally deflecting X-ray polarization analyzer, consisting of a perfect single crystal with a Bragg reflection at Bragg angle of approximately 45°, is placed downstream from the sample to measure the resulting rotation of the X-ray polarization. However, if the experiment is performed on a synchrotron bending-magnet beamline, then the elliptical polarization of the X-rays out of the electron orbit plane affects the shape of the output beam. Also, because the monochromator introduces a correlation between vertical position and photon energy to the X-ray beam, the polarization analyzer does not select the entire beam, but instead selects a diagonal stripe, the slope of which depends on the Bragg angles of the monochromator and the polarization analyzer. In the present work, the final background intensity distribution is calculated analytically because the phase space sampling methods normally used in ray traces are too inefficient for this setup. X-ray Birefringence Imaging data measured at the Diamond Light Source beamline B16 agree well with the theory developed here.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The evolution of gamma-ray burst jet opening angle through cosmic time

ABSTRACT Jet opening angles of long gamma-ray bursts (lGRBs) appear to evolve in cosmic time, with lGRBs at higher redshifts being on average more narrowly beamed than those at lower redshifts. We examine the nature of this anticorrelation in the context of collimation by the progenitor stellar envelope. First, we show that the data indicate a strong correlation between gamma-ray luminosity and jet opening angle, and suggest this is a natural selection effect – only the most luminous GRBs are able to successfully launch jets with large opening angles. Then, by considering progenitor properties expected to evolve through cosmic time, we show that denser stars lead to more collimated jets; we argue that the apparent anticorrelation between opening angle and redshift can be accounted for if lGRB massive star progenitors at high redshifts have higher average density compared to those at lower redshifts. This may be viable for an evolving initial mass function (IMF) – under the assumption that average density scales directly with mass, this relationship is consistent with the form of the IMF mass evolution suggested in the literature. The jet angle–redshift anticorrelation may also be explained if the lGRB progenitor population is dominated by massive stars at high redshift, while lower redshift lGRBs allow for a greater diversity of progenitor systems (that may fail to collimate the jet as acutely). Overall, however, we find both the jet angle–redshift anticorrelation and jet angle–luminosity correlation are consistent with the conditions of jet launch through, and collimation by, the envelope of a massive star progenitor.

Lloyd-Ronning, Nicole↗

Stability of Pt Skin Intermetallic Core Catalysts and Adsorption Properties for the Oxygen Reduction Reaction

Density functional theory calculations were used to determine the stability of metal slabs consisting of a Pt surface monolayer and intermetallic supporting layers made from combinations of six transition metal elements (Pt, Fe, Co, Ni, Cu, and Ag), as a model system for Pt skin intermetallic core nanoparticle catalysts. The stability of the slabs is largely determined by strain at the interface of the Pt skin and the subsurface intermetallic, which was described by a lattice matching parameter (r). The surface charge on the Pt skin was found to be correlated with the average electronegativity (EN) of the intermetallic core, so this average EN was used as a descriptor for how the electronic coupling (or ligand effect) affects adsorption energies. A total of 46 slabs were investigated in terms of their stability, from which 10 stable slabs were selected for further studies of adsorbate binding (OOH*, O*, and OH*) that are intermediates in the oxygen reduction reaction (ORR). The correlation between all three adsorption energies and descriptors r and EN was found. Using a linear fit between our descriptors and the calculated adsorption energies, the overpotential for the ORR was obtained as a function of r and EN, from which a volcano plot was produced. The volcano peak was found at r = 0.96 or at EN = 2.025. Interestingly, neither r nor EN was a sufficient single reactivity descriptor as the data points were well off the general trend in both linear fits; this implies that both the strain effect and the ligand effect influence the adsorption energies, although they are partly correlated. The (r, EN) target peak parameters were used to screen over 241 intermetallic combinations of transition metal elements as active ORR activity. In conclusion, this analysis identified 11 intermetallic compounds which can support a Pt skin to have a high predicted ORR activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Silica‐Supported Au–Ag Catalysts for the Selective Hydrogenation of Butadiene

Abstract Gold and silver are miscible over the entire composition range, and form an attractive combination for fundamental studies on bimetallic catalysts. Au–Ag catalysts have shown synergistic effects for different oxidation and liquid‐phase hydrogenation reactions, but have rarely been studied for gas‐phase hydrogenation. In this study 3 nm particles of Au, Ag and Au–Ag supported on silica (SBA‐15) were investigated as catalysts for selective hydrogenation of butadiene in an excess of propene. The Au catalyst was over an order of magnitude more active than the Ag catalyst at 120 °C. The initial activity of the Au–Ag catalysts scaled linearly with the Au‐content, suggesting a direct correlation between the surface and overall compositions of the nanoparticles and the absence of synergistic effects. All Au‐containing catalysts were highly selective to butenes (>99.9 %). The Au catalysts were stable, whereas the Au–Ag catalysts lost about half of their activity during 20 h run time at 200 °C, but the initial activity was restored by a consecutive oxidation‐reduction treatment. Near ambient pressure x‐ray photoelectron spectroscopy showed that exposure to H 2 at elevated temperatures led to a gradual enrichment of the surface of the Au–Ag nanoparticles by Ag. These observations highlight the importance of considering progressive atomic rearrangements in bimetallic nanocatalysts under reaction conditions.

Masoud, Nazila↗

Biomass Recalcitrance in Willow Under Two Biological Conversion Paradigms: Enzymatic Hydrolysis and Anaerobic Digestion

Biomass recalcitrance, the inherent resistance of plants towards deconstruction, negatively affects the viability of biorefineries. This trait is not only dictated by the properties of the biomass but also by the conversion system used and its interactions with specific features of the biomass. Here, biomass recalcitrance to anaerobic digestion (AD) was assessed using a biomethanation potential (BMP) assay. Plant material (n = 94) was selected from a large population of natural Salix viminalis accessions, previously evaluated for biomass recalcitrance using hydrothermal pretreatment-enzymatic hydrolysis. Correlations between yields from the two biological conversion systems were evaluated, as well as the influence of biomass compositional features, analyzed by pyrolysis-molecular beam mass spectrometry (py-MBMS), and other biomass physical properties on conversion performance. BMP values averaged 198.0 Nml CH 4 /g biomass after 94 days, ranging from 28.6 to 245.9. S lignin and carbohydrate-derived spectral features were positively correlated with performance under both systems, whereas G lignin, p-coumaric acid, and ferulic acid-derived ions were negatively correlated with yields and rates. Most spectral features were more strongly correlated with enzymatic hydrolysis yields compared to methane production. For early-stage methane production and rate, recalcitrance factors were similar compared to enzymatic hydrolysis, with weaker correlations observed at later timepoints. The results suggest that although variation in methane potential was considerably lower than enzymatic hydrolysis yields, a reduced recalcitrance under this system will still be of importance to improve early conversion rates. Spectral features of low methane-producing samples indicate the presence of inhibitory substances, warranting further study.

59 BASIC BIOLOGICAL SCIENCES↗

Uncertainty-informed selection of CMIP6 Earth System Model subsets for use in multisectoral and impact models

Earth system models (ESMs) and general circulation models (GCMs) are heavily used to provide inputs to sectoral impact and multisector dynamic models, which include representations of energy, water, land, economics, and their interactions. Therefore, representing the full range of model uncertainty, scenario uncertainty, and interannual variability that ensembles of these models capture is critical to the exploration of the future co-evolution of the integrated human–Earth system. The pre-eminent source of these ensembles has been the Coupled Model Intercomparison Project (CMIP). With more modeling centers participating in each new CMIP phase, the size of the model archive is rapidly increasing, which can be intractable for impact modelers to effectively utilize due to computational constraints and the challenges of analyzing large datasets. In this work, we present a method to select a subset of the latest phase, CMIP6, featuring models for use as inputs to a sectoral impact or multisector dynamics models, while prioritizing preservation of the range of model uncertainty, scenario uncertainty, and interannual variability in the full CMIP6 ensemble results. This method is intended to help impact modelers select climate information from the CMIP archive efficiently for use in downstream models that require global coverage of climate information. This is particularly critical for large-ensemble experiments of multisector dynamic models that may be varying additional features beyond climate inputs in a factorial design, thus putting constraints on the number of climate simulations that can be used. We focus on temperature and precipitation outputs of CMIP6 models, as these are two of the most used variables among impact models, and many other key input variables for impacts are at least correlated with one or both of temperature and precipitation (e.g., relative humidity). Besides preserving the multi-model ensemble variance characteristics, we prioritize selecting CMIP6 models in the subset that preserve the very likely distribution of equilibrium climate sensitivity values as assessed by the latest Intergovernmental Panel on Climate Change (IPCC) report. This approach could be applied to other output variables of climate models and, possibly when combined with emulators, offers a flexible framework for designing more efficient experiments on human-relevant climate impacts. It can also provide greater insight into the properties of existing CMIP6 models.

Snyder, Abigail C.↗

Production and Study of Neutron-rich Nuclei Using the LICORNE Directional Neutron Source

We have recently successfully demonstrated a new technique for production and study of many of the most exotic neutron-rich nuclei at moderate spins. LICORNE, a newly developed directional inverse-kinematic fast neutron source at the IPN Orsay, was coupled to the MINIBALL high resolution γ-ray spectrometer to study nuclei the furthest from stability using the 238 U(n,f)reaction. This reaction and 232 Th(n,f)are the most neutron-rich fission production mechanisms achievable and can be used to simultaneously populate hundreds of neutron-rich nuclei up to spins of ≈ 16h. High selectivity in the experiment was achieved via tripleγ-ray coincidences and the use of a 400 ns period pulsed neutron beam,a technique which is unavailable to other population mechanisms such as 235 U(nth,f) and 252 Cf(SF). The pulsing allows time correlations to be exploited to separate delayedγrays from isomeric states in the hundreds of nuclei produced, which are then used to cleanly select a particular nucleus and its exotic binary partners. In the recent experiment, several physics cases are simultaneously addressed such as shape coexistence, the evolution of shell closures far from stability, and the spectroscopy of nuclei in the r-process path near N= 82. Overall, preliminary physics results on anomalies in the 238 U(n,f) fission yields and the structure of the 138 Te and100Sr nuclei will soon be published. A future project,ν-ball, to couple LICORNE with a hybrid escape-suppressed spectrometer to refine further the technique and achieve a large increase in the observational limit is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗