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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaP2H44C14N7(Cl2O)2 by Materials Project

LaC14P2N7H44(OCl2)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four LaC14P2N7H44(OCl2)2 clusters. La3+ is bonded to two O2- and four Cl1- atoms to form LaCl4O2 octahedra that share corners with two PN3O tetrahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 2.76–2.91 Å. There are fourteen inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the eighth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the tenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the eleventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the twelfth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the thirteenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourteenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share a cornercorner with one LaCl4O2 octahedra and corners with six CH3N tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of P–N bond distances ranging from 1.65–1.67 Å. The P–O bond length is 1.52 Å. In the second P5+ site, P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share a cornercorner with one LaCl4O2 octahedra and corners with six CH3N tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.65 Å) and two longer (1.66 Å) P–N bond length. The P–O bond length is 1.52 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. There are forty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one La3+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental and computational investigation of the bond energy of thorium dicarbonyl cation and theoretical elucidation of its isomerization mechanism to the thermodynamically most stable isomer, thorium oxide ketenylidene cation, OTh + CCO

Collision-induced dissociation (CID) of [Th,2C,2O] + with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). The only products observed are ThCO + and Th + by sequential loss of CO ligands. The experimental findings and theoretical calculations support that the structure of [Th,2C,2O] + is the bent homoleptic thorium dicarbonyl cation, Th + (CO) 2 , having quartet spin, which is both thermodynamically and kinetically stable enough in the gas phase to be observed in our GIBMS instrument. Analysis of the kinetic energy-dependent cross sections for this CID reaction yields the first experimental determination of the bond dissociation energy (BDE) of (CO)Th + –CO at 0 K as 1.05 ± 0.09 eV. A theoretical BDE calculated at the CCSD(T) level with cc-pVXZ (X = T and Q) basis sets and a complete basis set (CBS) extrapolation is in very good agreement with the experimental result. Although the doublet spin bent thorium oxide ketenylidene cation, OTh + CCO, is calculated to be the most thermodynamically stable structure, it is not observed in our experiment where [Th,2C,2O] + is formed by association of Th + and CO in a direct current discharge flow tube (DC/FT) ion source. Potential energy profiles of both quartet and doublet spin are constructed to elucidate the isomerization mechanism of Th + (CO) 2 to OTh + CCO. The failure to observe OTh + CCO is attributed to a barrier associated with C–C bond formation, which makes OTh + CCO kinetically inaccessible under our experimental conditions. Furthermore, chemical bonding patterns in low-lying states of linear and bent Th + (CO) 2 and OTh + CCO isomers are also investigated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Borg extrachromosomal elements of methane-oxidizing archaea have conserved and expressed genetic repertoires

Borgs are huge extrachromosomal elements (ECE) of anaerobic methane-consuming “Candidatus Methanoperedens” archaea. Here, we used nanopore sequencing to validate published complete genomes curated from short reads and to reconstruct new genomes. 13 complete and four near-complete linear genomes share 40 genes that define a largely syntenous genome backbone. We use these conserved genes to identify new Borgs from peatland soil and to delineate Borg phylogeny, revealing two major clades. Remarkably, Borg genes encoding nanowire-like electron-transferring cytochromes and cell surface proteins are more highly expressed than those of host Methanoperedens, indicating that Borgs augment the Methanoperedens activity in situ. We reconstructed the first complete 4.00 Mbp genome for a Methanoperedens that is inferred to be a Borg host and predicted its methylation motifs, which differ from pervasive TC and CC methylation motifs of the Borgs. Thus, methylation may enable Methanoperedens to distinguish their genomes from those of Borgs. Very high Borg to Methanoperedens ratios and structural predictions suggest that Borgs may be capable of encapsulation. The findings clearly define Borgs as a distinct class of ECE with shared genomic signatures, establish their diversification from a common ancestor with genetic inheritance, and raise the possibility of periodic existence outside of host cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Chromium Isotopic Evidence for Mixing of NC and CC Reservoirs in Polymict Ureilites: Implications for Dynamical Models of the Early Solar System

Nucleosynthetic isotope anomalies show that the first few million years of solar system history were characterized by two distinct cosmochemical reservoirs, CC (carbonaceous chondrites and related differentiated meteorites) and NC (the terrestrial planets and all other groups of chondrites and differentiated meteorites), widely interpreted to correspond to the outer and inner solar system, respectively. At some point, however, bulk CC and NC materials became mixed, and several dynamical models offer explanations for how and when this occurred. We use xenoliths of CC materials in polymict ureilite (NC) breccias to test the applicability of such models. Polymict ureilites represent regolith on ureilitic asteroids but contain carbonaceous chondrite-like xenoliths. We present the first 54 Cr isotope data for such clasts, which, combined with oxygen and hydrogen isotopes, show that they are unique CC materials that became mixed with NC materials in these breccias. It has been suggested that such xenoliths were implanted into ureilites by outer solar system bodies migrating into the inner solar system during the gaseous disk phase ~3–5 Myr after CAI, as in the "Grand Tack" model. However, combined textural, petrologic, and spectroscopic observations suggest that they were added to ureilitic regolith at ~50–60 Myr after CAI, along with ordinary, enstatite, and Rumuruti-type chondrites, as a result of the breakup of multiple parent bodies in the asteroid belt at this time. This is consistent with models for an early instability of the giant planets. The C-type asteroids from which the xenoliths were derived were already present in inner solar system orbits.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

OpenUniverse2024: a shared, simulated view of the sky for the next generation of cosmological surveys

The OpenUniverse2024 simulation suite is a cross-collaboration effort to produce matched simulated imaging for multiple surveys as they would observe a common simulated sky. Both the simulated data and associated tools used to produce it are intended to uniquely enable a wide range of studies to maximize the science potential of the next generation of cosmological surveys. We have produced simulated imaging for approximately 70 deg 2 of the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) Wide-Fast-Deep survey and the Nancy Grace Roman Space Telescope High-Latitude Wide-Area Survey, as well as overlapping versions of the ELAIS-S1 Deep-Drilling Field for LSST and the High-Latitude Time-Domain Survey for Roman. OpenUniverse2024 includes (i) an early version of the updated extragalactic model called Diffsky, which substantially improves the realism of optical and infrared photometry of objects, compared to previous versions of these models; (ii) updated transient models that extend through the wavelength range probed by Roman and Rubin; and (iii) improved survey, telescope, and instrument realism based on up-to-date survey plans and known properties of the instruments. It is built on a new and updated suite of simulation tools that improves the ease of consistently simulating multiple observatories viewing the same sky. The approximately 400 TB of synthetic survey imaging and simulated universe catalogs are publicly available, and we preview some scientific uses of the simulations.

large-scale structure of Universe↗
DOE OSTI2024

Single Electron Self-coherence and Its Wave/Particle Duality in the Electron Microscope

Intensities in high-resolution phase-contrast images from electron microscopes build up discretely in time by detecting single electrons. A wave description of pulse-like coherent-inelastic interaction of an electron with matter implies a time-dependent coexistence of coherent partial waves. Their superposition forms a wave package by phase decoherence of 0.5 - 1 radian with Heisenbergs energy uncertainty ΔE H = $\hbar$/2 Δt -1 matching the energy loss ΔE of a coherent-inelastic interaction and sets the interaction time Δt. In these circumstances, the product of Planck's constant and the speed of light hc is given by the product of the expression for temporal coherence λ 2 /Δλ and the energy loss ΔE. Experimentally, the self-coherence length was measured by detecting the energy-dependent localization of scattered, plane matter waves in surface proximity exploiting the Goos–Hänchen shift. Chromatic-aberration Cc-corrected electron microscopy on boron nitride (BN) proves that the coherent crystal illumination and phase contrast are lost if the self-coherence length shrinks below the size of the crystal unit cell at ΔE > 200 eV. Finally, in perspective, the interaction time of any matter wave compares with the lifetime of a virtual particle of any elemental interaction, suggesting the present concept of coherent-inelastic interactions of matter waves might be generalizable.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Selection Algorithm for electron neutrino charged current interactions in SBND

The Short Baseline Neutrino (SBN) program at Fermilab is a joint proposal by three experimental collaborations primarily for the investigation of the cause behind the low-energy electron-like event excess observed by the MiniBoone experiment. This dissertation focuses on the near detector of the project, named the Short Baseline Near Detector (SBND), a Liquid Argon Time Projection Chamber apparatus which will conduct searches for sterile neutrinos in the mass range of 1 ${eV}^2/{c}^4$, as well as provide cross-section measurements for neutrino interactions in argon and perform other beyond the standard model studies.\\ \indent As is the case for all detectors in the program, the SBND will use the Booster Neutrino Beam as its source, which will provide it with both muon and electron neutrinos. Given that the ability to discern between the neutrino flavors will be crucial to the fulfillment of the detector's physics goals, the objective of this work is to provide the collaboration with a tool capable of doing so. As such, we here present the development process for an inclusive selection algorithm for the identification of electron neutrino charged current (CC) events regardless of their interaction channel. This is done through a combination of traditional techniques, such as the implementation of cuts on the reconstructed interaction properties, with the use of the Convolutional Visual Network, a machine learning algorithm capable of classifying particle interactions through the analysis of the topology of their final states. With this approach, we have developed a selection process that is capable of identifying $\nu_e$ CC interactions across a wide range of topologies with 34.4\% efficiency, as well as a purity of 91.2\%, making it especially promising for use in cross section studies.

Freire, Hector Moya [ABC Federal U.] (ORCID:000900↗
DOE OSTI2020

Materials Data on KNaH6PtC4N4O3 by Materials Project

KNaPtC4N4H6O3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of K–N bond distances ranging from 2.87–2.92 Å. There are one shorter (2.77 Å) and one longer (3.08 Å) K–O bond lengths. Na1+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.41 Å) and one longer (2.54 Å) Na–N bond lengths. There are one shorter (2.40 Å) and two longer (2.45 Å) Na–O bond lengths. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one C2+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPb2C2O7 by Materials Project

NaPb2C2O7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaPb2C2O7 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–3.05 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to seven O2- atoms to form distorted corner-sharing PbO7 hexagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.10–2.67 Å. In the second Pb3+ site, Pb3+ is bonded to seven O2- atoms to form distorted corner-sharing PbO7 hexagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.10–2.66 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+ and two Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb3+, and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb3+, and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb3+, and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb3+, and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb3+, and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb3+, and one C+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAg3H6(C3N4)2 by Materials Project

Fe(Ag(CN)3)2Ag(NH3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four iron molecules, four Ag(CN)3 clusters, and four Ag(NH3)2 clusters. In each Ag(CN)3 cluster, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four N3- atoms to form edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.15–2.50 Å. In the second Ag1+ site, Ag1+ is bonded to four N3- atoms to form distorted edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.17–2.54 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ag1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and one C2+ atom. In each Ag(NH3)2 cluster, Ag1+ is bonded in a distorted linear geometry to two N3- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) Ag–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Towards a more complete description of nucleon distortion in lepton-induced single-pion production at low-$Q^2$

Theoretical predictions for lepton-induced single-pion production (SPP) on $^{12}$C are revisited in order to assess the effect of different treatments of the current operator. On one hand we have the asymptotic approximation, which consists in replacing the particle four-vectors that enter in the operator by their asymptotic values, i.e., their values out of the nucleus. On the other hand we have the full calculation, which is a more accurate approach to the problem. We also compare with results in which the final nucleon is described by a relativistic plane wave, to rate the effect of the nucleon distortion. The study is performed for several lepton kinematics, reproducing inclusive and semi-inclusive cross sections belonging to the low-$Q^2$ region (between 0.05 and 1 GeV$^2$), which is of special interest in charged-current (CC) neutrino-nucleus 1$\pi$ production. Inclusive electron results are compared with experimental data. We find non-trivial corrections comparable in size with the effect of the nucleon distortion, namely, corrections up to 6%, either increasing or diminishing the asymptotic prediction, and a shift of the distributions towards higher energy transfer. For the semi-inclusive cross sections, we observe the correction to be prominent mainly at low values of the outgoing nucleon kinetic energy. Finally, for CC neutrino-induced 1$\pi^+$ production, we find a reduction at low-$Q^2$ with respect to both the plane-wave approach and the asymptotic case.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Low-lying states and total internal partition sums of CH

The electronic structure and spin-orbit states of the CH radical have been systematically investigated using multi-reference configuration interaction (MRCI) and single-reference coupled-cluster (CC) methods. These calculations were performed in conjunction with large correlation-consistent basis sets of quadruple-, quintuple-, and sextuple-ζ quality. To achieve high accuracy, electronic energies for all states were extrapolated to the complete basis set (CBS) limit, enabling the detailed construction of potential energy curves and determination of reliable spectroscopic constants. Spin-orbit coupling effects were explicitly incorporated, and vibrational energy levels were computed via Numerov analysis. Furthermore, the resulting values exhibit good to excellent agreement with available experimental data. Dipole moment and transition dipole moment curves were evaluated to assess the opacity characteristics of CH, revealing that transitions such as Χ 2 Π (u′′ = 0) → Α 2 Δ (u′ = 0), Χ 2 Π (u′′ = 0) → Β 2 Σ − (u′ = 0), Χ 2 Π (u′′ = 0) → C 2 Σ + (u′ = 0), and Χ 2 Π (u′′ = 0) → D 2 Σ + (u′ = 3) are particularly probable. Finally, the total internal partition function sum (TIPS) of CH was computed over a broad temperature range (10–30,000 K) based on our high-accuracy ab initio results.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Structure Tuning, Strong Second Harmonic Generation Response, and High Optical Stability of the Polar Semiconductors Na 1- x K x AsQ 2

We report the mixed cation compounds Na 1-x K x AsSe 2 (x = 0.8, 0.65, 0.5) and Na 0.1 K 0.9 AsS 2 crystallize in the polar noncentrosymmetric space group Cc. The AAsQ(2) (A = alkali metals, Q = S, Se) family features one-dimensional (1D) 1 / ∞ [AQ 2 - ] chains comprising corner-sharing pyramidal AQ 3 units in which the packing of these chains is dependent on the alkali metals. The parallel 1 / ∞ [AQ(2) - ] chains interact via short As ∙∙∙Se contacts, which increase in length when the fraction of K atoms is increased. The increase in the As ∙∙∙Se interchain distance increases the band gap from 1.75 eV in γ-NaAsSe 2 to 2.01 eV in Na 0.35 K 0.65 AsSe 2 , 2.07 eV in Na 0.2 K 0.8 AsSe 2 , and 2.18 eV in Na 0.1 K 0.9 AsS 2 . The Na 1-x K x AsSe 2 (x = 0.8, 0.65) compounds melt congruently at approximately 316 °C. Wavelength-dependent second harmonic generation (SHG) measurements on powder samples of Na 1-x K x AsSe 2 (x = 0.8, 0.65, 0.5) and Na 0.1 K 0.9 AsS 2 suggest that Na 0.2 K 0.8 AsSe 2 and Na 0.1 K 0.9 AsS 2 have the highest SHG response and exhibit significantly higher laser-induced damage thresholds (LIDTs). Theoretical SHG calculations on Na 0.5 K 0.5 AsSe 2 confirm its SHG response with the highest value of d 33 = 22.5 pm/V χ 333 (2) = 45.0 pm/V). The effective nonlinearity for a randomly oriented powder is calculated to be d eff = 18.9 pm/V χ eff (2) = 37.8 pm/V), which is consistent with the experimentally obtained value of d eff = 16.5 pm/V χ eff (2) = 33.0 pm/V). Three-photon absorption is the dominant mechanism for the optical breakdown of the compounds under intense excitation at 1580 nm, with Na 0.2 K 0.8 AsSe 2 exhibiting the highest stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Al3P3H9C3NO14 by Materials Project

Al3C3P3NH9O14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. N3- is bonded in a trigonal planar geometry to three C+0.67- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Plan to Qualify New Fuel for the High Flux Isotope Reactor for Material Minimization

The High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) is one of five high power research reactors the Office of Material Management and Minimization (M3) Program, Office of Conversion is working to convert from using highly enriched uranium (HEU) fuel to using low-enriched uranium (LEU) fuel. This effort stems from the primary objective within the U.S. Department of Energy (DOE) National Nuclear Security Administration (NNSA) to achieve permanent threat reduction by minimizing, and when possible, eliminating weapon-usable nuclear material around the world. Under M3’s Office of Conversion, the U.S. High Performance Research Reactor (USHPRR) Project is pursuing fuel qualification and licensing of the high-performance reactors to operate with LEU fuels. All high-performance reactors except HFIR will be converted to LEU monolithic uranium-molybdenum alloy fuel. HFIR will be evaluated for conversion to LEU using a uranium silicide fuel, namely, U3Si2-Al dispersion fuel.The mission of the USHPRR Project is to develop the technology needed to reduce, and eventually eliminate, worldwide use of HEU in civilian applications. The goal is to develop the technical means needed to use low enriched uranium (LEU) instead of HEU fuel in research and test reactors without significant penalties in performance, economics, or safety of the reactors. The USHPRR Project has four major elements, called Pillars: Fuel Qualification (FQ) managed at Idaho National Laboratory (INL), Fuel Fabrication (FF) managed at Pacific Northwest National Laboratory (PNNL), Reactor Conversion (RC) managed at Argonne National Laboratory (Argonne), and Cross-Cutting (CC) managed at Savannah River National Laboratory (SRNL). FQ is responsible for the qualification of the fuel type. RC is responsible for supporting reactor conversion analysis and overseeing licensing submittals leading to conversions of domestic reactors to LEU fuel. For the FQ effort, FQ (INL) worked in collaboration with RC (Argonne) and ORNL to develop the plan for the uranium silicide fuel qualification for HFIR.The resulting HFIR Fuel Qualification Plan provides the general approach for the USHPRR team to move the selected uranium silicide fuel design for HFIR conversion through qualification. Authorization and use in HFIR will be approved through the DOE’s Office of Science. Uranium silicide fuel was previously qualified in NUREG-1313 at an approximate maximum heat flux of 1.4 MW/m2 and a maximum fuel section temperature of about 130°C. In addition to the different regulator process utilized by DOE, these upper limits will be exceeded in HFIR; therefore, further testing will be necessary to ensure the fuel can meet HFIR qualification requirements. The HFIR fuel loading may exceed 4.8 gU/cm3 which was determined in the NUREG-1313 safety evaluation to be acceptable for use in non-power NRC-regulated reactors provided there exist no other safety considerations. In addition, the uranium silicide fuel will need to be qualified in a HFIR-specific design. This plan includes the currently available information from the USHPRR Project Functions and Requirements document and expands these requirements to ensure that planned tests have traceable results providing evidence that the requirements have been met. Data collection methods are discussed as well as the process to show that the requirements have been met. This document is designed to provide a pathway for researchers to obtain data necessary and at the appropriate quality level for HFIR fuel qualification.

Shokes, Tamara↗
DOE OSTI2023

A Plan to Qualify New Fuel for the High Flux Isotope Reactor for Material Minimization

The High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) is one of five high power research reactors the Office of Material Management and Minimization (M3) Program, Office of Conversion is working to convert from using highly enriched uranium (HEU) fuel to using low-enriched uranium (LEU) fuel. This effort stems from the primary objective within the U.S. Department of Energy (DOE) National Nuclear Security Administration (NNSA) to achieve permanent threat reduction by minimizing, and when possible, eliminating weapon-usable nuclear material around the world. Under M3’s Office of Conversion, the U.S. High Performance Research Reactor (USHPRR) Project is pursuing fuel qualification and licensing of LEU fuels to support the high-performance reactors. All high-performance reactors except HFIR will be converted to LEU monolithic uranium-molybdenum alloy fuel. HFIR will be evaluated for conversion to LEU using a uranium silicide fuel, namely, U3Si2-Al dispersion fuel. The mission of the USHPRR Project is to develop the technology needed to reduce, and eventually eliminate, worldwide use of HEU in civilian applications. The goal is to develop the technical means needed to use low enriched uranium (LEU) instead of HEU fuel in research and test reactors without significant penalties in performance, economics, or safety of the reactors. The USHPRR Project has four major elements, called Pillars: Fuel Qualification (FQ) managed at Idaho National Laboratory (INL), Fuel Fabrication (FF) managed at Pacific Northwest National Laboratory (PNNL), Reactor Conversion (RC) managed at Argonne National Laboratory (Argonne), and Cross-Cutting (CC) managed at Savannah River National Laboratory (SRNL). FQ is responsible for the qualification of the fuel type. RC is responsible for supporting reactor conversion analysis and overseeing licensing submittals leading to conversions of domestic reactors to LEU fuel. For the FQ effort, FQ (INL) worked in collaboration with RC (Argonne) and ORNL to develop the plan for the uranium silicide fuel qualification for HFIR. The resulting HFIR Fuel Qualification Plan provides the general approach for the USHPRR team to move the selected uranium silicide fuel design for HFIR conversion through qualification. Authorization and use in HFIR will be approved through the DOE’s Office of Science. Uranium silicide fuel was previously qualified in NUREG-1313 at an approximate maximum heat flux of 1.4 MW/m2 and a maximum fuel section temperature of about 130°C. In addition to the different regulator process utilized by DOE, these upper limits will be exceeded in HFIR; therefore, further testing will be necessary to ensure the fuel can meet HFIR qualification requirements. The HFIR fuel loading may exceed 4.8 gU/cm3 which was determined in the NUREG-1313 safety evaluation to be acceptable for use in non-power NRC-licensed reactors provided there exist no other safety considerations. In addition, the uranium silicide fuel will need to be qualified in a HFIR-specific design. This plan includes the currently available information from the USHPRR Project Functions and Requirements document and expands these requirements to ensure that planned tests have traceable results providing evidence that the requirements have been met. Data collection methods are discussed as well as the process to show that the requirements have been met. This document is designed to provide a pathway for researchers to obtain data necessary and at the appropriate quality level for HFIR fuel qualification

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on ZnAg2C4(SN)4 by Materials Project

Ag2ZnC4(NS)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.74 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.69 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.97–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline

A rapid response is necessary to contain emergent biological outbreaks before they can become pandemics. The novel coronavirus (SARS-CoV-2) that causes COVID-19 was first reported in December of 2019 in Wuhan, China and reached most corners of the globe in less than two months. In just over a year since the initial infections, COVID-19 infected almost 100 million people worldwide. Although similar to SARS-CoV and MERS-CoV, SARS-CoV-2 has resisted treatments that are effective against other coronaviruses. Crystal structures of two SARS-CoV-2 proteins, spike protein and main protease, have been reported and can serve as targets for studies in neutralizing this threat. We have employed molecular docking, molecular dynamics simulations, and machine learning to identify from a library of 26 million molecules possible candidate compounds that may attenuate or neutralize the effects of this virus. The viability of selected candidate compounds against SARS-CoV-2 was determined experimentally by biolayer interferometry and FRET-based activity protein assays along with virus-based assays. In the pseudovirus assay, imatinib and lapatinib had IC 50 values below 10 μM, while candesartan cilexetil had an IC 50 value of approximately 67 µM against M pro in a FRET-based activity assay. Comparatively, candesartan cilexetil had the highest selectivity index of all compounds tested as its half-maximal cytotoxicity concentration 50 (CC 50 ) value was the only one greater than the limit of the assay (>100 μM).

59 BASIC BIOLOGICAL SCIENCES↗