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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Sampling and Analysis Plan for Partial Closure of Solid Waste Management Unit #16; Addendum Part I for Delineating BH-056

On July 11, 2022, Sandia National Laboratories in California (SNL/CA) submitted a Response to Regional Water Quality Control Board Comments on Soil Sampling Results for Closure of a Portion of SWMU #16 in response to the February 16,2022 San Francisco Bay Regional Water Quality Control Board’s (SFRWQCB) letter requesting supporting information for the recommended closure of 7,700 linear feet of abandoned sewer lines. On August 18, 2022, SFRWQCB further requested a Sampling and Analysis Plan (SAP) for additional “step-out” sampling to delineate the potential presence of benzidine near borehole BH-056, which is located near the former sewer line. SNL/CA is in the process of contracting Weiss Associates (Weiss) to perform and oversee the boring, sampling, analysis, and report development to determine the potential presence and extent of benzidine. This document outlines the work that is anticipated, including the development of the SAP, to complete the investigation and submit a final report to the SFRWQCB. The work proposed by Weiss provides an estimated schedule for completing the investigation and developing the addendum Part II SAP for the project. In addition, Weiss provided a preliminary estimate of the sample locations (see Attachment A) which serve as addendum Part I of the SAP requested by the SFRWQCB. The contractor will submit the addendum Part II SAP, to satisfy the SFRWQCB requirement, before proceeding with any work.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Soil Sampling Results for Delineating BH-056 for Partial Closure of Solid Waste Management Unit #16

The U.S. Department of Energy/National Nuclear Security Administration (DOE/NNSA) and National Technology & Engineering Solutions of Sandia, LLC (NTESS), the management and operating contractor for Sandia National Laboratories/California (SNL/CA), has prepared this addendum to Soil Sampling Results for Closure of a Portion of Solid Waste Management Unit #16 to report the results of additional soil sampling relating to the closure of a portion of Solid Waste Management Unit (SWMU) #16. This additional sampling was in response to a request by the San Francisco Bay Regional Water Quality Control Board (SFRWQCB) in their letters dated February 16 and August 18, 2022 relating to the detection of the benzidine above the defined project action level in a soil sample collected adjacent to the sanitary sewer line in borehole BH-056 (SFRWQCB, 2022A; 2022b).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaB2H2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted single-bond geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.23–2.72 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to three H1- atoms. There is one shorter (1.40 Å) and two longer (1.79 Å) B–H bond length. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two B atoms. In the second H1- site, H1- is bonded to four equivalent Ca2+ and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing HCa4B2 octahedra. The corner-sharing octahedral tilt angles are 77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaB2H2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. All Ca–H bond lengths are 2.10 Å. B is bonded in a single-bond geometry to one H1- atom. The B–H bond length is 1.24 Å. H1- is bonded to three equivalent Ca2+ and one B atom to form a mixture of edge and corner-sharing HCa3B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2023

Search for single vector-like $B$ quark production and decay via $B$ → $bH$($b\overline{b}$) in $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search is presented for single production of a vector-like B quark decaying into a Standard Model b-quark and a Standard Model Higgs boson, which decays into a $b\overline{b}$ pair. The search is carried out in 139 fb -1 of $\sqrt{s}$ = 13 TeV proton-proton collision data collected by the ATLAS detector at the LHC between 2015 and 2018. No significant deviation from the Standard Model background prediction is observed, and mass-dependent exclusion limits at the 95% confidence level are set on the resonance production cross-section in several theoretical scenarios determined by the couplings c W , c Z and c H between the B quark and the Standard Model W, Z and Higgs bosons, respectively. For a vector-like B occurring as an isospin singlet, the search excludes values of c W greater than 0.45 for a B resonance mass (m B ) between 1.0 and 1.2 TeV. For 1.2 TeV < m B < 2.0 TeV, c W values larger than 0.50–0.65 are excluded. If the B occurs as part of a (B, Y) doublet, the smallest excluded c Z coupling values range between 0.3 and 0.5 across the investigated resonance mass range 1.0 TeV < m B < 2.0 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Superconductivity in CH 4 and BH – 4 containing compounds derived from the high-pressure superhydrides

Inspired by the synthesis of the high-pressure Fm3m LaH 10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen atoms with boron or carbon and varying the identity of the electropositive element. Though many of the resulting alkali-metal and alkaline-earth MC 2 H 8 phases are predicted to be dynamically stable at mild pressures, their superconducting critical temperatures (T c s) are low because their metallicity results from the filling of an electride-like band. Substitution with a trivalent element leads to phases with substantial metal d- character at the Fermi level whose T c s are typically above 40 K. Here, among the MB 2 H 8 phases examined, KB 2 H 8 , RbB 2 H 8 and CsB 2 H 8 are predicted to be dynamically stable at very mild pressures, and their stability is rationalized by a DFT-Chemical Pressure analysis that elucidates the role of the M atom size. Quantum anharmonic effects strongly affect the properties of KB 2 H 8 , the highest predicted T c compound, near 10 GPa, but molecular dynamics simulations reveal it would decompose below its T c at this pressure. Nonetheless, at ca. 50 GPa KB 2 H 8 is predicted to be thermally stable with a superconducting figure of merit surpassing that of the recently synthesized LaBeH 8 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermal conversion of unsolvated Mg(B3H8)2 to BH4- in the presence of MgH2

In the search for energy storage materials, metal octahydrotriborates, M(B3H8)n, n=1,2, are promising candidates but their synthesis suffers from residual solvents which tend to interact and greatly alter their decomposition mechanism. Therefore, we studied the thermal conversion of unsolvated Mg(B3H8)2 to BH4 -: as synthesized, and in the presence of MgH2. The conversion of our unsolvated Mg(B3H8)2 starts at ~100°C and yields ~22 wt% of BH4 - along with the formation of (closo-hydro)borates and volatile boranes. This loss of boron (B) is a sign of poor cyclability of the system. However, the addition of MgH2 to unsolvated Mg(B3H8)2 drastically increases the thermal conversion to 85-88wt% of BH4 - while simultaneously decreasing the amounts of B-losses. Our results strongly indicate that the presence of activated MgH2 substantially decreases the formation of (closohydro) borates and provides the necessary H2 for the B3H8-to-BH4 conversion. This is the first report of a metal octahydrotriborate system to selectively convert to BH4 - under moderate conditions of temperature (200°C) in less than 1h, making the MgB3H8-MgH2 system very promising for energy storage applications.

Gigante, Angelina↗
DOE OSTI2024

Diverse high-pressure chemistry in Y-NH 3 BH 3 and Y–paraffin oil systems

The yttrium-hydrogen system has gained attention because of near-ambient temperature superconductivity reports in yttrium hydrides at high pressures. We conducted a study using synchrotron single-crystal x-ray diffraction (SCXRD) at 87 to 171 GPa, resulting in the discovery of known (two YH3 phases) and five previously unknown yttrium hydrides. These were synthesized in diamond anvil cells by laser heating yttrium with hydrogen-rich precursors—ammonia borane or paraffin oil. The arrangements of yttrium atoms in the crystal structures of new phases were determined on the basis of SCXRD, and the hydrogen content estimations based on empirical relations and ab initio calculations revealed the following compounds: Y 3 H 11 , Y 2 H 9 , Y 4 H 23 , Y 13 H 75 , and Y 4 H 25 . The study also uncovered a carbide (YC 2 ) and two yttrium allotropes. Complex phase diversity, variable hydrogen content in yttrium hydrides, and their metallic nature, as revealed by ab initio calculations, underline the challenges in identifying superconducting phases and understanding electronic transitions in high-pressure synthesized materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

GAN-BH

Generative Modeling for Black Hole Astrophysics

Lim, Hyun [Los Alamos National Laboratory]↗
DOE OSTI2021

Mechanochemical synthesis and structural analysis of trivalent lanthanide and uranium diphenylphosphinodiboranates

Phosphinodiboranates (H 3 BPR 2 BH 3 – ) are a class of borohydrides that have merited a reputation as weakly coordinating anions, which is attributed in part to the dearth of coordination complexes known with transition metals, lanthanides, and actinides. We recently reported how K(H 3 BP t Bu 2 BH 3 ) exhibits sluggish salt elimination reactivity with f-metal halides in organic solvents such as Et 2 O and THF. Here we report how this reactivity appears to be further attenuated in solution when the t Bu groups attached to phosphorus are exchanged for R = Ph or H, and we describe how mechanochemistry was used to overcome limited solution reactivity with K(H 3 BPPh 2 BH 3 ). Grinding three equivalents of K(H 3 BPPh 2 BH 3 ) with UI 3 (THF) 4 or LnI 3 (Ln = Ce, Pr, Nd) allowed homoleptic complexes with the empirical formulas U(H 3 BPPh 2 BH 3 ) 3 (1), Ce(H 3 BPPh 2 BH 3 ) 3 (2), Pr(H 3 BPPh 2 BH 3 ) 3 (3), and Nd(H 3 BPPh 2 BH 3 ) 3 (4) to be prepared and subsequently crystallized in good yields (50–80%). Single-crystal XRD studies revealed that all four complexes exist as dimers or coordination polymers in the solid-state, whereas 1 H and 11 B NMR spectra showed that they exist as a mixture of monomers and dimers in solution. Treating 4 with THF breaks up the dimer to yield the monomeric complex Nd(H 3 BPPh 2 BH 3 ) 3 (THF) 3 (4-THF). XRD studies revealed that 4-THF has one chelating and two dangling H 3 BPPh 2 BH 3 – ligands bound to the metal to accommodate binding of THF. In contrast to the results with K(H 3 BPPh 2 BH 3 ), attempting the same mechanochemical reactions with Na(H 3 BPH 2 BH 3 ) containing the simplest phosphinodiboranate were unsuccessful; only the partial metathesis product U(H 3 BPH 2 BH 3 )I 2 (THF) 3 (5) was isolated in poor yields. Here, despite these limitations, our results offer new examples showing how mechanochemistry can be used to rapidly synthesize molecular coordination complexes that are otherwise difficult to prepare using more traditional solution methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis and Characterization of Divalent Samarium and Thulium N , N -Dimethylaminodiboranates

Here, the syntheses and molecular structures of new Sm II and Tm II N,N-dimethylaminodiboranate (DMADB) complexes are described. Treating SmI 2 (THF) 2 with Na(H 3 BNMe 2 BH 3 ) in THF results in the formation of Sm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 (1), which can be readily converted to Sm(H 3 BNMe 2 BH 3 ) 2 (DME) 2 (DME = 1,2-dimethoxyethane) or Sm(H 3 BNMe 2 BH 3 ) 2 (diglyme) by exchange with the corresponding ether. We also show that Sm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 can be prepared by reduction of the SmIII compound Sm(H 3 BNMe 2 BH 3 ) 3 (THF) with KC 8 and that addition of 18-crown-6 to this reaction mixture results in the formation of the Sm II compound Sm(H 3 BNMe 2 BH 3 ) 2 (18-crown-6). In a similar fashion, two new Tm II complexes have been synthesized: treatment of TmI 2 in THF with Na(H 3 BNMe 2 BH 3 ) results in the formation of Tm(H 3 BNMe 2 BH 3 ) 2 (THF) 2 and Tm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 , which form a cocrystal. IR data and elemental analyses are reported for all the new compounds, as are their crystal structures. 1 H and 11 B NMR data are provided where available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗