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At least 73 records · Page 4

Total neutron cross-section measurement on CH with a novel 3D-projection scintillator detector

In order to extract neutrino oscillation parameters, long-baseline neutrino oscillation experiments rely on detailed models of neutrino interactions with nuclei. These models constitute an important source of systematic uncertainty, partially because detectors to date have been blind to final state neutrons. Three-dimensional projection scintillator trackers comprise components of the near detectors of the next generation long-baseline neutrino experiments. Due to the good timing resolution and fine granularity, this technology is capable of measuring neutron kinetic energy in neutrino interactions on an event-by-event basis and will provide valuable data for refining neutrino interaction models and ways to reconstruct neutrino energy. Two prototypes have been exposed to the neutron beamline at Los Alamos National Laboratory (LANL) in both 2019 and 2020, with neutron energies between 0 and 800 MeV. In order to demonstrate the capability of neutron detection, the total neutron-scintillator cross section as a function of neutron energy is measured and compared to external measurements. The measured total neutron cross section in scintillator between 98 and 688 MeV is 0.36 ± 0.05 barn.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measurement of the total compton scattering cross section between 6.5 and 11 GeV

The total cross section for Compton scattering off atomic electrons, $γ + e → γ' + e'$, was measured using photons with energies between 6.5 and 11.1 GeV incident on a 9 Be target as part of the PrimEx-eta experiment in Hall D at Jefferson Lab. This is the first measurement of this fundamental QED process within this energy range. The total uncertainties of the cross section, combining the statistical and systematic components in quadrature, averaged to 3.4 % across all energy bins. This not only demonstrates the capability of this experimental setup to perform precision cross-section measurements at forward angles but also allows us to compare with state-of-the-art QED calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials

Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches, we were able to reach a new level of accuracy for the resulting effective core Hamiltonians. We also strived for simplicity of use and easy transferability into a variety of electronic structure methods in quantum chemistry and condensed matter physics. Here, as a reference for future use, we present exact or nearly exact total energy calculations for these ccECPs. The calculations cover H–Kr elements and are based on the state-of-the-art configuration interaction (CI), coupled-cluster (CC), and quantum Monte Carlo (QMC) calculations with systematically eliminated/improved errors. In particular, we carry out full CI/CCSD(T)/CCSDT(Q) calculations with cc-pVnZ with up to n = 6 basis sets and we estimate the complete basis set limits. Using combinations of these approaches, we achieved an accuracy of ≈1–10 mHa for K–Zn atoms and ≈0.1–0.3 mHa for all other elements—within about 1% or better of the ccECP total correlation energies. We also estimate the corresponding kinetic energies within the feasible limit of full CI calculations. In order to provide data for QMC calculations, we include fixed-node diffusion Monte Carlo energies for each element that give quantitative insights into the fixed-node biases for single-reference trial wave functions. The results offer a clear benchmark for future high-accuracy calculations in a broad variety of correlated wave function methods such as CI and CC as well is in stochastic approaches such as real space sampling QMC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bioinspired Diversification Approach Toward the Total Synthesis of Lycodine-Type Alkaloids

Nitrogen heterocycles (azacycles) are common structural motifs in numerous pharmaceuticals, agrochemicals, and natural products. Many powerful methods have been developed and continue to be advanced for the selective installation and modification of nitrogen heterocycles through C–H functionalization and C–C cleavage approaches, revealing new strategies for the synthesis of targets containing these structural entities. Here, we report the first total syntheses of the lycodine-type Lycopodium alkaloids casuarinine H, lycoplatyrine B, lycoplatyrine A, and lycopladine F as well as the total synthesis of 8,15-dihydrohuperzine A through bioinspired late-stage diversification of a readily accessible common precursor, N-desmethyl-β-obscurine. Key steps in the syntheses include oxidative C–C bond cleavage of a piperidine ring in the core structure of the obscurine intermediate and site-selective C–H borylation of a pyridine nucleus to enable cross-coupling reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

National‐Scale Assessment of Total Gaseous Mercury Isotopes Across the United States

Abstract With the 2011 promulgation of the Mercury and Air Toxics Standards by the U.S. Environmental Protection Agency, and the successful negotiation by the United Nations Environment Program of the Minamata Convention, emissions of mercury (Hg) have declined in the United States. While the declines in atmospheric Hg concentrations in North America are encouraging, linking the declines to changing domestic and global source portfolios remains challenging. To address these research gaps, the U.S. Geological Survey initiated the first national‐scale effort to establish a baseline of total gaseous mercury stable isotope values at 31 sites distributed across the United States. Results indicated that unique Hg sources, such as Hg evasion from an elemental Hg contaminated site or free tropospheric intrusions in high altitude sites, were distinguishable from background atmospheric values. Minor gradients were observed across the nation, with regions of heavy industrial activity demonstrating lower δ 202 Hg, but no consistent changes in other isotopes such as Δ 199 Hg and Δ 200 Hg were observed. Furthermore, δ 202 Hg was impacted by foliar uptake and senescence but trends varied between forested regions in the northeastern and midwestern United States. These data demonstrate regional emission sources and other environmental variables can impact total gaseous Hg (TGM) isotope values, highlighting the need to characterize atmospheric Hg isotopes over larger geographical areas to evaluate changes related to national and international Hg regulations.

Tate, Michael T.↗

Derivations of the Total Radiation Belt Electron Content

Abstract We present multiple derivations of the Total Radiation Belt Electron Content (TRBEC), an indicator of the global number of electrons that instantaneously occupy the radiation belts. Derived from electron flux measurements, the TRBEC reduces the spatial information into a scalar quantity that concisely describes global aspects of the system. This index provides a simple, global, and long‐term assessment of the radiation belts that enables systematic analysis. In this work, we examine the TRBEC using the adiabatic invariants of which has been used in previous articles as this coordinate system removes reversible adiabatic effects. We then introduce a new expression to compute the TRBEC using the non‐adiabatic coordinates of , relevant in the contexts of energetic electron precipitation, chorus, and hiss scattering where adiabatic invariant quantities are no longer conserved. From both expressions of the TRBEC we demonstrate that an erroneous factor of that appeared in previous works using the adiabatic derivation led to an overestimate of the reported electron populations. In addition, we quantify electron loss in the outer radiation belt via a case study using the Van Allen Probes data over a 20‐day period from March 2013 specifying particle populations both in terms of the aforementioned adiabatic and non‐adiabatic variables. The total number of electrons in the outer radiation belt reached upwards of electrons at the peak of the storm, a rest mass of roughly 10 g.

Astronomy & Astrophysics↗

Nitrogen Fertilization Restructured Spatial Patterns of Soil Organic Carbon and Total Nitrogen in Switchgrass and Gamagrass Croplands in Tennessee USA

Nitrogen (N) fertilizers can potentially alter spatial distribution of soil organic carbon (SOC) and total nitrogen (TN) concentrations in croplands such as switchgrass (SG: Panicum virgatum L.) and gamagrass (GG: Tripsacum dactyloides L.), but it remains unclear whether these effects are the same between crops and under different rates of fertilization. 13 C and 15 N are two important proxy measures of soil biogeochemistry, but they were rarely examined as to their spatial distributions in soil. Based on a three-year long fertilization experiment in Middle Tennessee, USA, the top mineral horizon soils (0–15 cm) were collected using a spatially explicit design within two 15-m 2 plots under three fertilization treatments in SG and GG croplands. A total of 288 samples were collected based on 12 plots and 24 samples in each plot. The fertilization treatments were no N input (NN), low N input (LN: 84 kg N ha -1 in urea) and high N input (HN: 168 kg N ha -1 in urea). The SOC, TN, SOC/TN (C: N), δ 13 C and δ 15 N were quantified and their within-plot variations and spatial distributions were achieved via descriptive and geostatistical methods. Results showed that SG generally displayed 10~120% higher plot-level variations in all variables than GG, and the plot-level variations were 20~77% higher in NN plots than LN and HN plots in SG but they were comparable in unfertilized and fertilized plots in GG. Relative to NN, LN and HN showed more significant surface trends and spatial structures in SOC and TN in both croplands, and the fertilization effect appeared more pronounced in SG. Spatial patterns in C: N, δ 13 C and δ 15 N were comparable among different fertilization treatments in both croplands. The descending within-plot variations were also identified among variables (SOC > TN > δ 15 N > C: N > δ 13 C). This study demonstrated that N fertilizations generally reduced the plot-level variance and simultaneously re-established spatial structures of SOC and TN in bioenergy croplands, which little varied with fertilization rate but was more responsive in switchgrass cropland.

59 BASIC BIOLOGICAL SCIENCES↗

Historical total ozone radiative forcing derived from CMIP6 simulations

Radiative forcing (RF) time series for total ozone from 1850 up to the present day are calculated based on historical simulations of ozone from 10 climate models contributing to the Coupled Model Intercomparison Project Phase 6 (CMIP6). In addition, RF is calculated for ozone fields prepared as an input for CMIP6 models without chemistry schemes and from a chemical transport model simulation. A radiative kernel for ozone is constructed and used to derive the RF. The ozone RF in 2010 (2005–2014) relative to 1850 is 0.35 W m -2 [0.08–0.61] (5–95% uncertainty range) based on models with both tropospheric and stratospheric chemistry. One of these models has a negative present-day total ozone RF. Excluding this model, the present-day ozone RF increases to 0.39 W m -2 [0.27–0.51] (5–95% uncertainty range). The rest of the models have RF close to or stronger than the RF time series assessed by the Intergovernmental Panel on Climate Change in the fifth assessment report with the primary driver likely being the new precursor emissions used in CMIP6. The rapid adjustments beyond stratospheric temperature are estimated to be weak and thus the RF is a good measure of effective radiative forcing.

54 ENVIRONMENTAL SCIENCES↗

Systematic study of short- and long-range correlations in RE 3 TaO 7 weberite-type compounds by neutron total scattering and X-ray diffraction

The atomic structures of the lanthanide tantalates, Ln 3 TaO 7 , series (Ln = Pr, Tb, Dy, Ho, Tm, Yb) were systematically investigated using total scattering techniques. High-energy X-ray and neutron diffraction analysis revealed that the long-range structures can be grouped into three distinct families: (1) ordered Cmcm (Ln = Pr), (2) ordered Ccmm (Ln = Tb, Dy, Ho), and (3) disordered, defect-fluorite Fm$\bar{3}$m (Ln = Ho, Tm, Yb). These findings help to clarify the symmetry discrepancy for the already reported long-range structures in the literature. The short-range analysis of neutron total scattering data via pair distribution functions reveals a high degree of structural heterogeneity across length scales for all compounds, with distinct local atomic arrangements that are not fully captured by the average, long-range structure. The short-range structures at the level of coordination polyhedra are better captured by a set of alternative non-centrosymmetric structural models: (1) C2cm, (2) C222 1 , and (3) C2mm. This establishes a short-range multiferroic character for weberite-type tantalates because ferroelectric interactions compete with magnetic correlations. These ferroelectric interactions are particularly pronounced for the disordered compounds Tm 3 TaO 7 and Yb 3 TaO 7 . In conclusion, the structural differences among the three families are the result of changes in TaO 6 polyhedral tilt (transition between families 1 and 2) and dipolar interactions of off-centered Ta cations (transition between families 2 and 3).

36 MATERIALS SCIENCE↗

Structural evolution during solution-based synthesis of Li 7 P 3 S 11 solid electrolyte by synchrotron X-ray total scattering

Solution-based synthesis has emerged as a promising approach for scalable and efficient synthesis of solid electrolytes (SEs). However, the ionic conductivity of solution-synthesized SEs is much lower than that of SEs synthesized by solid state approaches. The structural evolution during the synthesis of SEs is crucial to explaining the decreased ionic conductivities but has not been well understood. Here, in this work, we use synchrotron X-ray total scattering combined with pair distribution function (PDF) analysis to understand the structural evolution during annealing of the solution-processed precursor for the synthesis of Li 7 P 3 S 11 SEs. Combining Bragg diffraction and diffuse scattering, X-ray total scattering enables detection of structural information including phase transition and crystallinity. The results show that the formation of Li 7 P 3 S 11 glass-ceramic starts at 230 °C. Increasing the annealing temperature helps to improve the crystallinity, but the degree of crystallization is still lower than 70.3% even after annealing at 290 °C when thermal decomposition of Li 7 P 3 S 11 to Li 4 P 2 S 6 has occurred. PDF analysis also revealed the existence of acetonitrile used in the solution-based synthesis in the SEs after annealing at high temperatures. The results rationalize the synthesis–property relationship, explain why annealing at 290 °C provides the highest ionic conductivity at the studied temperatures due to an optimal balance for achieving a high crystallinity while suppressing severe decomposition of Li 7 P 3 S 11 , and provide novel insights to develop approaches for synthesizing superior Li 7 P 3 S 11 SEs on a large scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Elucidating the local structure of Li 1+ x Al x Ti 2– x (PO 4 ) 3 and Li 3 Al x Ti 2– x (PO 4 ) 3 ( x = 0, 0.3) via total scattering

Li 1+x Al x Ti 2–x (PO 4 ) 3 (LATP) and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3) are promising candidates in all-solid-state batteries due to their high room temperature conductivity of 10 –3 S cm –1 and air- and moisture-stability. They also exhibit unusual thermal expansion properties, with Li 1+x Al x Ti 2–x (PO 4 ) 3 showing near-zero thermal expansion along the a axis while Li 3 Al x Ti 2–x (PO 4 ) 3 exhibits polynomial positive thermal expansion along the a axis and polynomial negative thermal expansion along the c axis. A crucial component to understanding these properties is understanding the local structure. Total scattering is a powerful analytical technique as it provides information on the long-range, average structure as well as the local structure. Here, we report the first X-ray and neutron total scattering experiments performed on Li 1+x Al x Ti 2–x (PO 4 ) 3 and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3). We show that the PO 4 and TiO 6 polyhedra experience very little expansion of the P/Ti–O bonds up to 800 °C, nor is there much expansion when the Li content increases significantly. The minor thermal expansion of the nearest-neighbor bonds of the polyhedra is revealed to be the reason behind the unusual thermal expansion properties, causing the near-zero thermal expansion along a in Li 1+x Al x Ti 2–x (PO 4 ) 3 and moving as whole units in Li 3 Al x Ti 2–x (PO 4 ) 3 . The structural robustness of the framework is also the reason for the increased conductivity as Li content increases, as the framework remains undistorted as Li content increases, permitting Li-ion mobility as the number of charge carriers increases. Finally, this suggests that phosphate-based framework materials beyond LATP would also be a good material space to explore for new Li-ion (and other ion-) conducting materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In situ electric field X-ray total scattering reveals composition-dependent electromechanical strain mechanisms in (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 ceramics

Ferroelectric materials find many applications in energy and aerospace industries. A major challenge for ferroelectric materials is maintaining their properties at elevated temperatures. The (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 (BFTM–xPT) ferroelectric solid solution is a promising candidate for high-temperature applications as it has a high piezoelectric response while also maintaining its ferroelectric phase until a high Curie temperature (T C ) of 650 °C. In this work, we investigate the piezoelectric mechanism in BFTM–xPT, a novel high-T C ferroelectric ceramic. To elucidate the origin of its enhanced piezoelectric performance, relative to other piezoceramics of similar T C , in situ electric field X-ray total scattering experiments were performed. Total scattering combines Bragg scattering (diffraction) and diffuse scattering (pair distribution function), providing insight on various length scales. With information spanning different length scales, extrinsic contributions (i.e., domain wall motion and interphase boundary motion) can be separated from intrinsic contributions (i.e., piezoelectric lattice strain). We show that, for compositions within the morphotropic phase boundary (MPB, x = 0.325), the piezoelectric response is dominated by intrinsic piezoelectric lattice strain, whereas outside the MPB (x = 0.375) the major component of the piezoelectric response is from extrinsic mechanisms including an electric-field-induced phase transition and tetragonal domain wall motion. This article reveals that the origin of piezoelectric response in BFTM–xPT is composition-dependent and shows that high-performance materials may also be located outside the MPB. These findings can help guide material design to optimize properties for specific applications.

Richtik, Brooke N. [University of Calgary, AB (Can↗

Informed total-error-minimizing priors: Interpretable cosmological parameter constraints despite complex nuisance effects

While Bayesian inference techniques are standard in cosmological analyses, it is common to interpret resulting parameter constraints with a frequentist intuition. This intuition can fail, for example, when marginalizing high-dimensional parameter spaces onto subsets of parameters, because of what has come to be known as projection effects or prior volume effects. We present the method of informed total-error-minimizing (ITEM) priors to address this problem. An ITEM prior is a prior distribution on a set of nuisance parameters, such as those describing astrophysical or calibration systematics, intended to enforce the validity of a frequentist interpretation of the posterior constraints derived for a set of target parameters (e.g., cosmological parameters). Our method works as follows. For a set of plausible nuisance realizations, we generate target parameter posteriors using several different candidate priors for the nuisance parameters. We reject candidate priors that do not accomplish the minimum requirements of bias (of point estimates) and coverage (of confidence regions among a set of noisy realizations of the data) for the target parameters on one or more of the plausible nuisance realizations. Of the priors that survive this cut, we select the ITEM prior as the one that minimizes the total error of the marginalized posteriors of the target parameters. As a proof of concept, we applied our method to the density split statistics measured in Dark Energy Survey Year 1 data. We demonstrate that the ITEM priors substantially reduce prior volume effects that otherwise arise and that they allow for sharpened yet robust constraints on the parameters of interest.

79 ASTRONOMY AND ASTROPHYSICS↗

Toward the core-edge coupling of delta-f and total-f gyrokinetic models

The coupling of core reduced delta-f and edge total-f gyrokinetic models could enable a significant speed-up of the whole device modeling simulations. It is thus interesting to compare these models in the core where they will be coupled. The main difference between these models is the presence of the zeroth order term on the right-hand side of the total-f gyrokinetic equation. This term is responsible for driving a radial electric field that is also associated with Geodesic acoustic mode-like oscillations. To investigate the coupling between these models, the subsequent large-scale gyrokinetic 3D turbulence simulations have been performed starting from an already saturated gyrokinetic axisymmetric equilibria (collisions are not included). This work has also been extended to couple different axisymmetric and turbulent models available in XGC. It is shown that the radial electric field and its drive have to be taken care of consistently while coupling different models together.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Life-cycle carbon footprint and total production potential of cross-laminated timber from California’s wildland-urban interface

The frequency, scale, and severity of wildfires are steadily increasing in the Western United States. Sustainable forest management practices through forest thinning could reduce the impact of wildfires and provide lumber for wood-based, long-lived, and low-carbon building materials. This study explores the potential for harvesting biomass in California (CA) to mitigate wildfire risk and provide multi-decade carbon storage in the form of cross-laminated timber (CLT) for use in buildings. First, we assessed biomass resource availability, finding that the total live hardwood and live softwood available in the wildland-urban interfaces (WUIs) across CA sums to 14.1 million metric tons (MMT) and 34.9 MMT, respectively, which contains the equivalent of 90 MMT of atmospheric carbon dioxide. Then, we conducted a life cycle assessment of CLT considering softwood and hardwood sources to provide insights into emissions and energy demand associated with utilization of the wood removed for wildfire risk management. We found that the net life cycle carbon footprint of live hardwood and softwood when including biogenic carbon storage/emissions is 414 and 317 kg CO2e/m3 CLT, respectively. To incorporate the timing of these emissions and uptake, we have also conducted a cradle-to-grave time-dependent global warming potential (GWP) analysis. The time-adjusted GWP for live hardwood and live softwood is −227 and −104 kg CO2e/m3 CLT, respectively. In terms of total CLT production potential, 0.03 and 0.005 million m3 CLT can be sourced from live softwood and hardwood, respectively, in WUI on gentle slopes in CA. The resulting insights and approaches from this study are broadly applicable to other forested regions and WUIs across the US and the world, and provide a holistic approach to use forest thinning as a wildfire mitigation strategy in combination with a novel approach for life cycle assessment of building materials with a limited dataset.

Bose, Baishakhi↗

Probing the galaxy–halo connection with total satellite luminosity

ABSTRACT We demonstrate how the total luminosity in satellite galaxies is a powerful probe of dark matter haloes around central galaxies. The method cross-correlates central galaxies in spectroscopic galaxy samples with fainter galaxies detected in photometric surveys. Using models, we show that the total galaxy luminosity, Lsat, scales linearly with host halo mass, making Lsat an excellent proxy for Mh. Lsat is also sensitive to the formation time of the halo. We demonstrate that probes of galaxy large-scale environment can break this degeneracy. Although this is an indirect probe of the halo, it yields a high signal-to-noise ratio measurement for galaxies expected to occupy haloes at <1012 M⊙, where other methods suffer from larger errors. In this paper, we focus on observational and theoretical systematics in the Lsat method. We test the robustness of our method of finding central galaxies and our methods of estimating the number of background galaxies. We implement this method on galaxies in the Sloan Digital Sky Survey (SDSS) data, with satellites identified in fainter imaging data. We find excellent agreement between our theoretical predictions and the observational measurements. Finally, we compare our Lsat measurements to weak lensing estimates of Mh for red and blue subsamples. In the stellar mass range where the measurements overlap, we find consistent results, where red galaxies live in larger haloes. However, the Lsat approach allows us to probe significantly lower mass galaxies. At these masses, the Lsat values are equivalent. This example shows the potential of Lsat as a probe of dark haloes.

79 ASTRONOMY AND ASTROPHYSICS↗

Total cost of carbon capture and storage implemented at a regional scale: northeastern and midwestern United States

We model the costs of carbon capture and storage (CCS) in subsurface geological formations for emissions from 138 northeastern and midwestern electricity-generating power plants. The analysis suggests coal-sourced CO 2 emissions can be stored in this region at a cost of $52–$60 ton -1 , whereas the cost to store emission from natural-gas-fired plants ranges from approximately $80 to $90. Storing emissions offshore increases the lowest total costs of CCS to over $60 per ton of CO 2 for coal. Because there apparently is sufficient onshore storage in the northeastern and midwestern United States, offshore storage is not necessary or economical unless there are additional costs or suitability issues associated with the onshore reservoirs. For example, if formation pressures are prohibitive in a large-scale deployment of onshore CCS, or if there is opposition to onshore storage, offshore storage space could probably store emissions at an additional cost of less than $10 ton -1 . Finally, it is likely that more than 8 Gt of total CO 2 emissions from this region can be stored for less $60 ton -1 , slightly more than the $50 ton -1 Section 45Q tax credits incentivizing CCS.

Life Sciences & Biomedicine - Other Topics↗

Total kinetic energy release in the fast-neutron-induced fission of Np 237

The total kinetic energy (TKE) release in the fast neutron-induced fission of 237Np was measured for neutron energies from En = 2.6–100 MeV at the Los Alamos Neutron Science Center at the Weapons Neutron Research facility. The post-TKE release decreases nonlinearly with increasing incident neutron energy and can be represented as TKE(MeV) = (174.38 ± 0.72) – (5.11 ± 0.5821) log 10 E n for En > 1 MeV. Analysis of the fragment mass distributions indicates that the decrease in TKE with increasing E n is a consequence of the fading out of shell effects at high excitation energies (resulting in an increase of symmetric fission) and the decrease of the total kinetic energy associated with asymmetric fission with increasing E n .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗