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Data Release Report for the Source Physics Experiment Phase II: Dry Alluvium Geology Experiments (DAG-1 through DAG-4), Nevada National Security Site

The Dry Alluvium Geology (DAG) project was Phase II of the Source Physics Experiment and consisted of a series of four chemical explosive tests conducted in the same source hole on the Nevada National Security Site. This hole is located at 37.1146°N and -116.0693°W, with a surface elevation of 1,285.2 meters (m) (4,216.5 feet [ft]) above sea level. The first test (DAG-1) was conducted on July 20, 2018, at 16:51:52.67838 Coordinated Universal Time (UTC). The explosive source for DAG-1 was nitromethane initiated by a small plastic-bonded explosive (PBX) charge, detonated at the depth of 385.0 m (1,263.2 ft) below ground surface. DAG-1 had a trinitrotoluene (TNT) equivalent yield of 0.908 metric tons (2,002 pounds [lbs]). DAG-2 was conducted on December 19, 2018, at 18:45:56.92115 UTC. This test was the largest in the series, with a TNT equivalent yield of 50.997 metric tons (112,429 lbs). The explosive source for DAG-2 was nitromethane initiated by a small PBX charge, detonated at the depth of 299.8 m (983.6 ft) below ground surface. DAG-3 was conducted on April 27, 2019, at 15:49:01.84183 UTC. The explosive source for this test was nitromethane initiated by a small PBX charge, detonated at the depth of 149.9 m (492.0 ft) below ground surface. DAG-3 had a TNT equivalent yield of 0.908 metric tons (2,002 lbs). The final DAG test (DAG-4) was conducted on June 22, 2019, at 21:06:19.87632 UTC. The explosive source for DAG-4 was nitromethane initiated by a small PBX charge, detonated at the depth of 51.6 m (169.3 ft) below ground surface. DAG-4 had a TNT equivalent yield of 10.357 metric tons (22,833 lbs). The four tests were recorded by an extensive set of instrumentation that included sensors both at near-field (less than 200 m) and far-field (200 m or greater) distances. The near-field instruments consisted of three-component (3C) accelerometers installed at various depths ranging from 51.6 to 385 m (169.3 to 1,263.1 ft) below ground surface in boreholes positioned around the source hole, and arrays of single-component and 3C accelerometers on the surface. The far-field network comprised a variety of seismic and acoustic sensors, including short-period geophones, broadband seismometers, and 3C accelerometers at distances of 200 m to 400 kilometers. In addition, the DAG-2, DAG-3, and DAG-4 explosions were recorded by a temporary array of 496 geophones arranged in a densely spaced grid pattern known as “Large N.” This report coincides with the release of these data for analysts and organizations that are not participants in this program. This report describes the four DAG tests and the various types of near-field, far-field, and other data that are available. Assembled data sets are accessible through: Incorporated Research Institutions for Seismology, Data Management Center 1408 NE 45th Street, Suite 201, Seattle, Washington 98105 USA. www.iris.washington.edu

58 GEOSCIENCES↗

Advanced electrolytes for fast-charging high-voltage lithium-ion batteries in wide-temperature range

LiNixMnyCo1-x-yO2 (NMC) cathode materials with Ni=0.8 have attracted great interest for application in high energy-density lithium (Li)-ion batteries (LIBs) because of their high specific capacities at high voltages. However, the practical application of Ni-rich NMC in LIBs under high charge voltages (e.g. 4.4 V and above) still faces big challenges due to the severe capacity fading, which is directly related to the instability of the cathode/electrolyte interface. In this work, we develop new localized high-concentration electrolytes (LHCEs) based on carbonate solvents, which are compatible with graphite (Gr) anode and have a high oxidation potential over 4.9 V vs. Li/Li+. The optimal LHCE enables the Gr||NMC811 cells with 2.8 mAh cm-2 cathode areal capacity loading to achieve an excellent cycling stability over 600 cycles with a capacity retention of 94.2 % under a charge cut-off voltage of 4.4 V at 25 ?C, good rate capabilities under fast charging or discharging up to 3C rate, and superior low-temperature discharge performance down to -30 ?C with a capacity retention of 85.6% at C/5 rate. The findings in this work shed light a very promising strategy to develop new electrolytes for practical high-energy LIBs with Ni-rich NMC cathodes.

Zhang, Xianhui↗

Experimental and quantum mechanical characterization of an oxygen-bridged plutonium(IV) dimer

We report the synthesis and characterization of K 4 {[PuCl 2 (NO 3 ) 3 ] 2 (μ 2 -O)}·H 2 O, which contains the first known μ 2 -oxo bridge between two Pu IV metal centers. Adding to its uniqueness is the Pu-(μ 2 -O) bond length of 2.04 Å, which is the shortest of other analogous compounds. The Pu-(μ 2 -O)-Pu bridge is characterized by the mixing of s -, d -, and p -orbitals from Pu with the p -orbitals of O; the 5 f -orbitals do not participate in bonding. Natural bond orbital analysis indicates that Pu and O interact through one 3c-2e σ Pu-O-Pu and two 3c-2e π Pu-O-Pu bonding orbitals and that the electron density is highly polarized on the μ 2 -O. Bond topology properties analysis indicates that the Pu-(μ 2 -O) bond shares both ionic and covalent character. Quantum mechanical calculations also show that the dimer has multiconfigurational ground states, where the nonet, septet, quintet, triplet, and singlet are close in energy. This work demonstrates the interplay between experimental and computational efforts that is required to understand the chemical bonding of Pu compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental and modeling studies of PR and ND oxalate solubility to high ionic strengths: Insight into actinide(III) oxalates

Actinide oxalates are chemical compounds important to nuclear industry, ranging from actinide separation in waste reprocessing, to production of specialty actinides, and to disposal of high level nuclear waste (HLW) and spent nuclear fuel (SNF). In this study, the solubility constants for Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O by performing solubility experiments in HNO 3 and mixtures of HNO 3 and H 2 C 2 O 4 at 23.0 ± 0.2 °C have been determined. The targeted starting materials, Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O, were successfully synthesized at room temperature using PrCl 3 , NdCl 3 and oxalic acid as the source metrials. Then, we utilized the targeted solubility-controlling phases to conduct solubility measurements. There was no phase change over the entire periods of experiments, demonstrating that Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O were the solubility-controlling phases in our respective experiments. Based on our experimental data, we have developed a thermodynamic model for Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O in the mixtures of HNO 3 and H 2 C 2 O 4 to high ionic strengths. The model for Pr 2 (C 2 O 4 ) 3 •10H 2 O reproduces well the reported experimental data for Pu 2 (C 2 O 4 ) 3 •10H 2 O, which are not utilized for the model development, demonstrating that Pr(III) is an excellent analog for Pu(III). Similarly, the model for Nd 2 (C 2 O 4 ) 3 •10H 2 O reproduces the solubility of Am 2 (C 2 O 4 ) 3 •10H 2 O and Cm 2 (C 2 O 4 ) 3 •10H 2 O. The Pitzer model was used for the calculation of activity coefficients. Based on the published, well established model for dissociation constants for oxalic acid and stability constants for actinide-oxalate complexes [i.e., AmC 2 O 4 + , and Am(C 2 O 4 ) 2 - ] to high ionic strengths, we have obtained the solubility constants (log 10 K 0 ) for the following reactions at 25 °C, Pr 2 (C 2 O 4 ) 3 •10H 2 O ⇌ 2Pr 3+ + 3C 2 O 4 2- + 10H 2 O(l). Nd 2 (C 2 O 4 ) 3 •10H 2 O ⇌ 2Nd 3+ + 3C 2 O 4 2- + 10H 2 O(l). to be -30.82 ± 0.30 (2σ), and - 31.14 ± 0.35 (2σ), respectively. These values for can be directly applied to Pu 2 (C 2 O 4 ) 3 •10H 2 O, Am 2 (C 2 O 4 ) 3 •10H 2 O and Cm 2 (C 2 O 4 ) 3 •10H 2 O. The model established for actinide oxalates by this study provides the needed knowledge with regard to solubilities of actinide/REE oxalates at various ionic strengths, and is expected to find applications in many fields, including the geological disposal of nuclear waste and the mobility of REE under the surface conditions, as Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O can be regarded as the pure Pr and Nd end-members of deveroite, a recently discovered natural REE oxalate with the following stoichiometry, (Ce 1.01 Nd 0.33 La 0.32 Pr 0.11 Y 0.11 Sm 0.01 Pb 0.04 U 0.03 Th 0.01 Ca 0.04 ) 2.01 (C 2 O 4 ) 2.99 •9.99H 2 O. Regarding its importance in the geological disposal of nuclear waste, Am 2 (C 2 O 4 ) 3 •10H 2 O/Pu 2 (C 2 O 4 ) 3 •10H 2 O/Cm 2 (C 2 O 4 ) 3 •10H 2 O can be the source-term phase for actinides, as demonstrated by the instance in the disposal in clay/shale formations. This is exemplified by the stability of Am 2 (C 2 O 4 ) 3 •10H 2 O in comparison with Am(OH) 3 (am), Am(OH) 3 (s) and AmCO 3 (OH)(s) under the relevant geological repository conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Fragment-based quantum chemistry methods offer a way to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein–ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost. We also demonstrate that the HF-3c results are illustrative of trends obtained with density functional theory in basis sets up to augmented quadruple-ζ quality. Strategic deployment of fragmentation facilitates the use of converged biomolecular model systems alongside high-quality electronic structure methods and basis sets, bringing ab initio quantum chemistry to systems of hitherto unimaginable size. This will be useful for generation of high-quality training data for machine learning applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A structural analysis of ordered Cs3Sb films grown on single crystal graphene and silicon carbide substrates

Alkali antimonides are well established as high efficiency, low intrinsic emittance photocathodes for accelerators and photon detectors. However, conventionally grown alkali antimonide films are polycrystalline with surface disorder and roughness that can limit achievable beam brightness. Ordering the crystalline structure of alkali antimonides has the potential to deliver higher brightness electron beams by reducing surface disorder and enabling the engineering of material properties at the level of atomic layers. In this report, we demonstrate the growth of ordered Cs3Sb films on single crystal substrates 3C-SiC and graphene-coated 4H-SiC using pulsed laser deposition and conventional thermal evaporation growth techniques. The crystalline structures of the Cs3Sb films were examined using reflection high energy electron diffraction and x-ray diffraction diagnostics, while film thickness and roughness estimates were made using x-ray reflectivity. With these tools, we observed ordered domains in less than 10 nm thick films with quantum efficiencies greater than 1% at 530 nm. Moreover, we identify structural features such as Laue oscillations indicative of highly ordered films. We found that Cs3Sb films grew with flat, fiber-textured surfaces on 3C-SiC and with multiple ordered domains and sub-nanometer surface roughness on graphene-coated 4H-SiC under our growth conditions. We identify the crystallographic orientations of Cs3Sb grown on graphene-coated 4H-SiC substrates and discuss the significance of examining the crystal structure of these films for growing epitaxial heterostructures in future experiments.

36 MATERIALS SCIENCE↗

Epitaxial integration of superconducting nitrides with cubic GaN

Epitaxial combination of transition metal nitrides and group III-nitrides holds significant potential for novel device architectures, given their wide array of properties and similar lattice constants. However, the mixture of hexagonal and cubic crystals limits structural quality and has stymied development. This work will discuss the molecular beam epitaxy synthesis of metastable cubic GaN on 3C-SiC templates and its integration with cubic ZrN and NbN superconductors in single and multilayer heterostructures. The fully cubic nature of GaN and the epitaxial nature of all layers are confirmed via in situ and ex situ techniques. The electrical transport properties of transition metal nitrides on cubic GaN (001) are compared to those grown directly on 3C-SiC (001) and c-plane hexagonal GaN templates. The determination of a similar growth window for cubic wide-bandgap and superconducting metal nitrides creates a platform for new epitaxial device architectures and potential applications in metamaterials, quantum information science, and condensed matter physics.

Condensed matter physics↗

Laser writing of nitrogen-doped silicon carbide for biological modulation

Conducting or semiconducting materials embedded in insulating polymeric substrates can be useful in biointerface applications; however, attainment of this composite configuration by direct chemical processes is challenging. Laser-assisted synthesis has evolved as a fast and inexpensive technique to prepare various materials, but its utility in the construction of biophysical tools or biomedical devices is less explored. Here, we use laser writing to convert portions of polydimethylsiloxane (PDMS) into nitrogen-doped cubic silicon carbide (3C-SiC). The dense 3C-SiC surface layer is connected to the PDMS matrix via a spongy graphite layer, facilitating electrochemical and photoelectrochemical activity. We demonstrate the fabrication of arbitrary two-dimensional (2D) SiC-based patterns in PDMS and freestanding 3D constructs. To establish the functionality of the laser-produced composite, we apply it as flexible electrodes for pacing isolated hearts and as photoelectrodes for local peroxide delivery to smooth muscle sheets.

59 BASIC BIOLOGICAL SCIENCES↗

STILGAR Seismic Array Data

Two three-component dense seismic arrays were deployed above an active limestone mine in Pleasant Gap, Pennsylvania; one in the fall and one in the spring of 2023. Each campaign lasted approximately four weeks and included 80 to 100 seismic stations with stations spaced between 100 and 400 meters apart. Each campaign also included several small dense seismic arrays. Two types of seismic stations were deployed including FairfieldNodal ZLand 3C All-in-One seismometers and Geospace 3C GS-ONE geophone paired with GSX3 and GSX4 dataloggers. This dataset includes ~ 4 TB of three-component continuously recorded seismic data in the miniseed format data from both campaigns as well as a readme file for the data structure.

58 GEOSCIENCES↗

The Two-sided Jet Structures of NGC 1052 at Scales from 300 to 4 × 10{sup 7} Schwarzschild Radii

We investigated the jet width profile with distance along the jet in the nearby radio galaxy NGC 1052 at radial distances between ∼300 and 4 × 10{sup 7} Schwarzschild radii (R {sub S}) from the central engine on both their approaching and receding jet sides. The width of jets was measured in images obtained with the Very Long Baseline Interferometry (VLBI) Space Observatory Programme, the Very Long Baseline Array, and the Very Large Array. The jet width profiles of receding jets are apparently consistent with those of approaching jets throughout the measuring distance ranges, indicating symmetry at least up to the sphere of gravitational influence of the central black hole. The power-law index a of the jet width profile (w {sub jet} ∝ r {sup a}, where w {sub jet} is the jet width, r is the distance from the central engine in the unit of R {sub S}) apparently shows a transition from a ∼ 0 to a ∼ 1, i.e., the cylindrical-to-conical jet structures, at a distance of ∼1 × 10{sup 4} R {sub S}. The cylindrical jet shape at small distances is reminiscent of the innermost jets in 3C 84. Both the central engines of NGC 1052 and 3C 84 are surrounded by dense material, part of which is ionized and causes heavy free–free absorption.

79 ASTRONOMY AND ASTROPHYSICS↗

Fermi-LAT Captures a Late-2024 Gamma-Ray Outburst near Two Newly Identified Gamma-Ray-emitting Galactic Supernova Remnants, without Evidence of Physical Association

We report the gamma-ray study of two neighboring in the sky Galactic supernova remnants (SNRs), namely, 3C 434.1 (or G094.0+01.0) and G093.7–00.2. In the vicinity of the two SNRs, a late-2024 gamma-ray outburst—not physically connected to the SNRs—was detected with the Fermi Large Area Telescope (LAT). Employing 16.5 yr of Fermi-LAT data, we report the first firm detection of the gamma-ray counterpart of 3C 434.1 at a 7.2σ significance and a likely detection of an enhanced gamma-ray emission signal at a 4.5σ level from G093.7–00.2. The late-2024 gamma-ray outburst is detected at a ∼12σ significance level over a duration of 3 days. For all three objects, a comprehensive morphological and spectral analysis of the corresponding gamma-ray data was conducted. The prevalent scenario for the nature of the gamma-ray emission of both SNRs is attributed to their surrounding environment. Both are likely interacting with nearby dense material, resulting in hadronically induced gamma-ray emission. We deduce that the outburst source is most likely a blazar in flare, linked to the compact, flat-spectrum radio source TXS 2138+527 (also known as NVSS J213953+530016). Further, the spectral analysis of the gamma-ray source conducted within the 100 MeV–800 GeV energy range using the complete LAT data sets, which yielded a soft averaged spectral shape, supports the hypothesis of a flat spectrum radio quasar (FSRQ) origin for the source; with a most likely leptonically induced scenario for the observed gamma-ray outburst as inferred from the obtained hard spectral shape when utilizing short time intervals focusing on the outburst.

Michailidis, Miltiadis [Stanford Univ., CA (United↗

Periodic variations stratospheric temperature from 20-65 km at 80 deg N to 30 deg S

Results for a seasonally varying diurnal tide in temperature at Churchill are presented, and possible significant aliasing of longer period waves by this tide is discussed. A diurnal tide whose amplitude and phase are coherent throughout the year is found to have little effect on periodic amplitudes other than the long-term mean, because most rocketsonde observations are taken near the same local time each day. Errors in periodic components arising from lack of solar radiation corrections are found to be largest for the long-term mean with a small influence noted in the annual wave's amplitude. Spatial variations of the amplitudes and phases of long-period waves are examined through the use of height-latitude sections, 20-65 km, at 80 deg N to 30 deg S. The quasi-biennial oscillation and semiannual waves have tropical maxima of 2 and 3C near 30 and 40 km respectively. The annual wave's maximum is over 22C near 45 km at 70 deg N and the terannual wave's maximum is over 6C near 55 km at 80 deg N. The semiannual wave has to polar maxima: 7C near 75 deg N at 32 km and 3C above 60 km north of 35 deg N.

Nastrom, G. D.↗

A spectroscopic study of selected quasars with absorption redshifts greater than emission redshifts

Spectroscopic data are presented for seven quasars having absorption systems whose redshift is greater than that of emission lines. The objects examined include PKS 1229-02, 3C 298, 3C 205, B194, PHL 1222, 0736-06, and PKS 0119-04. The redshift systems of each quasar are described in detail, the empirical distribution of the relative numbers of absorption systems vs. emission-absorption redshift difference is determined, and errors in this distribution due to selection of the sample and to the incompleteness and inhomogeneity of the data are discussed qualitatively. Six groups of possibilities are considered for the origin of absorption systems with redshifts higher than the emission redshifts. It is concluded that two separate mechanisms must be invoked: intervening clouds bound in a cluster of galaxies where the quasar is embedded (for systems with an absolute relative velocity not exceeding about 3000 km/s) and gravitational acceleration of material ejected by the quasar (for systems with a relative velocity of at least 3000 km/s).

Weymann, R. J.↗

A theoretical and observational analysis of He I triplet lines in class 1 Seyfert galaxy spectra

The equations of statistical equilibrium are solved for 11 levels of the helium atom that are most relevant to the production and radiative transfer of He I triplet lines. Solutions are obtained for several densities and temperatures over a run of optical depth in the 10,830-A line, and the results for emission-line strengths are plotted. Spectrophotometric scans and pertinent line strengths are presented for the class 1 Seyfert galaxies 3C 120, NGC 7469, and Mrk 618, as well as for Mrk 335, which exhibits a 'more normal' He I 5876/H-beta ratio. A comparison of the theoretically determined line intensities with the observational results verifies that the He I triplet line intensities are significantly enhanced by electron collisional excitation from 2(3)P and 2(3)S. It is suggested that the gas which gives rise to the broad He I lines in 3C 120, Mrk 618, and NGC 7469 is characterized by a number density of about 5 billion per cu cm, a temperature of approximately 15,000 K, and an optical depth of 100 to 120 in the 10,830-A line.

Feldman, F. R.↗

Thermal continuum from acretion disks in quasars

It is argued that supermassive accretion in disks may explain the flat optical continuum observed from some QSOs and Seyfert galaxies. With the aid of energy considerations it is shown that a luminous QSO may be powered by accretion onto a black hole with a mass corresponding to that of 100 million solar masses. It is proposed that the blue continuum component of 3C 273 is thermal continuum emission from the inner part of an accretion disk that powers 3C 273. The present model suggests that many QSOs and Seyfert galaxies may show a power law continuum plus thermal emission from the disk at optical or UV frequencies. Many such objects show indeed a flattening or upturn of their continua in the blue. The QSO PHL 957 shows a flat continuum and indications of a cutoff at the highest observed frequencies.

Shields, G. A.↗

X-ray quasars

Observational data for the seven quasars or Seyfert-quasar transition objects identified with X-ray sources is reviewed for radio, infrared, optical, ultraviolet, X-ray and gamma-ray frequencies. The observational histories of the quasars 3C 273, MR 2251-178 and 0241+622 and the quasar-like Seyfert nuclei Fairall-9, Mk 509, IC 4329A and IIIZw 2 are discussed in detail, and it is noted that their X-ray variability and spectra do not differentiate them from Seyfert nuclei, supporting the similarity between the several types of active extragalactic nuclei. The space density of the six objects (excluding 3C 273) within 600 Mpc is found to be comparable to that of other Seyferts and quasars, suggesting that X-ray emitting objects constitute a substantial fraction of the luminous transition objects in the neighborhood of the Galaxy. It is also pointed out that observations of the X-ray variability of these objects, which indicates that the X-rays originate from compact regions, represent a promising means for the further understanding of the emission process.

Bradt, H. V.↗

Einstein observations of active galaxies

X-ray observations of Cen A (NGC 5128) and seven other X-ray emitting active galaxies are discussed which were made with the imaging proportional counter and the high-resolution imager aboard the Einstein Observatory. In addition to Cen A, the sources observed were the N-type galaxy 3C 120, the quasars OX 169 and 3C 273, and four Class 1 Seyfert galaxies, viz., Mkn 509, Mkn 79, NGC 6814, and NGC 4151. For Cen A, it is found that the X-ray data are dominated by a central point source of about 2 cts/sec, that X-ray elongations (possibly associated with the inner radio lobes) extend in the NE and SW directions, and that an X-ray jet exists which is aligned with the optical jet. The results for the other sources are used to derive emitting-region sizes and black-hole masses for models based on an accreting central black hole.

Tananbaum, H.↗

Effects of gamma-ray, neutrino, and particle production on the energetics and dynamics of compact extragalactic radio sources

Consideration is given to particle production and high-energy radiation within apparently superluminal radio components of extragalactic radio sources forming within the apparent region of nuclear activity of a quasar or active galaxy. The physical conditions in compact components observed as radio emitters are derived for the quasars 3C 273 and 3C 345 and extrapolated to those of initial components of sizes on the order of 10 to the 15th cm on the basis of two-dimensional relativistic jet and relativistic three-dimensional models of component expansion. Probabilities that a given particle avoids an inelastic collision in the relativistic plasma are calculated for both cases which show that collisions which produce particles and radiation may be very important during the formation of a compact radio component. The consequences of electron-positron production, bremsstrahlung and proton-proton inelastic collisions ultimately giving rise to neutrinos and gamma rays for the development and energetics of the radio component are then examined, and upper limits to the amount of energy which can be channeled into radio components from an active region without giving rise to a high-energy X-ray source are derived.

Vestrand, W. T.↗