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35 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm(BIr)2 by Materials Project

Sm(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sm is bonded in a 2-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.08 Å) and four longer (3.27 Å) Sm–Ir bond lengths. There are two shorter (3.02 Å) and four longer (3.15 Å) Sm–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sm and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(BIr)4 by Materials Project

Er(IrB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Ir and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.21 Å) Er–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Er–B bond lengths. Ir is bonded in a 5-coordinate geometry to three equivalent Er and five equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, five equivalent Ir, and one B atom. The B–B bond length is 1.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(BIr)2 by Materials Project

Dy(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Dy is bonded in a 2-coordinate geometry to eight equivalent Ir and ten equivalent B atoms. There are four shorter (3.06 Å) and four longer (3.20 Å) Dy–Ir bond lengths. There are a spread of Dy–B bond distances ranging from 2.98–3.33 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to five equivalent Dy and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLu(BIr)8 by Materials Project

LuY(IrB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.20 Å) Lu–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.21 Å) Y–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Y–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.25 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.28 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Ir, and one B atom. The B–B bond length is 1.87 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Ir, and one B atom. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(BIr)2 by Materials Project

Tb(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Tb is bonded in a 2-coordinate geometry to eight equivalent Ir and ten equivalent B atoms. There are four shorter (3.06 Å) and four longer (3.22 Å) Tb–Ir bond lengths. There are a spread of Tb–B bond distances ranging from 2.99–3.35 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to five equivalent Tb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Exploring the design space of PV-plus-battery system configurations under evolving grid conditions

In this study, we explore how the energy and capacity values of coupled systems comprising solar photovoltaic arrays and battery storage (PV-plus-battery systems) could evolve over time based on the evolution of the bulk power system. Using a price-taker model with simulated hourly energy and capacity prices projected from the present to 2050, we simulate the revenue-maximizing dispatch of a range of DC-coupled PV-plus-battery configurations in three locations in the United States. These configurations are defined by the inverter loading ratio (ILR, the ratio of the PV array capacity to the inverter capacity, which we vary from 1.4 to 2.6) and the battery-inverter ratio (BIR, the ratio of the battery power capacity to the inverter capacity, which we vary from 0.25 to 1.0). Based on each configuration's total value, we estimate the breakeven costs needed to justify each incremental increase in ILR (holding BIR constant) or BIR (holding ILR constant). We find that, in a future with low-cost renewable energy technologies, PV-plus-battery system ILRs can be economically increased to around 2.0-2.4 at a BIR of 1.0, depending on solar resource. Our results indicate that a likely evolution of PV-plus-battery system design will be increasingly greater battery power capacity to mitigate the declining PV capacity value, which will, in turn, enable increasingly higher ILRs to further increase energy value. The extent to which PV-plus-systems will be deployed with increasingly higher ILRs depends primarily on whether PV cost declines outpace declining value and increasing curtailment over time.

14 SOLAR ENERGY↗
DOE OSTI2025

Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination

High-energy electrons induce sample damage and motion at the nanoscale to fundamentally limit the determination of molecular structures by electron diffraction. Using a fast event-based electron counting (EBEC) detector, we characterize beam-induced, dynamic, molecular crystal lattice reorientations (BIRs). These changes are sufficiently large to bring reciprocal lattice points entirely in or out of intersection with the sphere of reflection, occur as early events in the decay of diffracted signal due to radiolytic damage, and coincide with beam-induced migrations of crystal bend contours within the same fluence regime and at the same illuminated location on a crystal. These effects are observed in crystals of biotin, a series of amino acid metal chelates, and a six-residue peptide, suggesting that incident electrons inevitably warp molecular lattices. The precise orientation changes experienced by a given microcrystal are unpredictable but are measurable by indexing individual diffraction patterns during beam-induced decay. Reorientations can often tilt a crystal lattice several degrees away from its initial position before irradiation, and for an especially beam-sensitive Zn(II)-methionine chelate, are associated with dramatic crystal quakes prior to 1 e − Å −2 electron beam fluence accumulates. Since BIR coincides with the early stages of beam-induced damage, it echoes the beam-induced motion observed in single-particle cryoEM. As with motion correction for cryoEM imaging experiments, accounting for BIR-induced errors during data processing could improve the accuracy of MicroED data.

Vlahakis, Niko (ORCID:0000000250920265)↗
DOE OSTI2022

Structure of the pre-mRNA leakage 39-kDa protein reveals a single domain of integrated zf-C3HC and Rsm1 modules

In Saccharomyces cerevisiae, the pre-mRNA leakage 39-kDa protein (ScPml39) was reported to retain unspliced pre-mRNA prior to export through nuclear pore complexes (NPCs). Pml39 homologs outside the Saccharomycetaceae family are currently unknown, and mechanistic insight into Pml39 function is lacking. Here we determined the crystal structure of ScPml39 at 2.5 Å resolution to facilitate the discovery of orthologs beyond Saccharomycetaceae, e.g. in Schizosaccharomyces pombe or human. The crystal structure revealed integrated zf-C3HC and Rsm1 modules, which are tightly associated through a hydrophobic interface to form a single domain. Both zf-C3HC and Rsm1 modules belong to the Zn-containing BIR (Baculovirus IAP repeat)-like super family, with key residues of the canonical BIR domain being conserved. Features unique to the Pml39 modules refer to the spacing between the Zn-coordinating residues, giving rise to a substantially tilted helix αC in the zf-C3HC and Rsm1 modules, and an extra helix αAB' in the Rsm1 module. Conservation of key residues responsible for its distinct features identifies S. pombe Rsm1 and Homo sapiens NIPA/ZC3HC1 as structural orthologs of ScPml39. Based on the recent functional characterization of NIPA/ZC3HC1 as a scaffold protein that stabilizes the nuclear basket of the NPC, our data suggest an analogous function of ScPml39 in S. cerevisiae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Bolt installation and tensioning system

A bolt installation and removal (BIR) system is used for assembling and disassembling a nuclear vessel. The BIR system includes a platform with a stand for supporting the nuclear vessel. A track extends around an outside perimeter of the platform and multiple tool carts include wheels that roll on the track. Tool towers are located on the carts and include tool assemblies configured to install and remove bolts on the nuclear reactor vessel. Magazine towers also extend up from the tool carts next to the tool towers and include magazines that hold bolts for exchanging with the tool assemblies. Drive mechanisms move tool heads in the tool assemblies around a first vertical axis, vertically up and down, and laterally to more simply and reliably install and remove the bolts in a radioactive underwater environment.

Shaw, Steven W.↗
DOE OSTI2022

RAPID UNSEPARATED RARE EARTH ELEMENT ANALYSES BY ISOTOPE DILUTION MULTICOLLECTOR INDUCTIVELY COUPLED MASS SPECTROMETRY (ID-MC-ICP-MS)

We present a method for analyzing rare earth elements (REEs) by isotope dilution without separation of individual elements. Utilizing a Nu Plasma 2 multicollector inductively coupled plasma mass spectrometer (MC-ICP-MS) equipped with an Aridus II desolvation nebulizer, sample introduction tuning parameters (torch position, gas flows) were investigated and used to minimize oxide formation (e.g., NdO/Nd <0.05%) and remove the need to analyze the REEs as separated “cuts.” Ratios for spike/sample isotopes in mixed synthetic standards containing varying amounts of Ce, Nd, Sm, Eu, Gd, Dy, Er, and Yb were measured accurately within 1% of IUPAC values. La and Lu in the standards were more than 2% off from expected values due to more demanding interference corrections. A USGS BCR-2 rock standard was also processed with flux fusion, iron coprecipitation and a single column pass bulk separation followed by analysis. The concentrations for Ce, Nd, Sm, Eu, Dy, Er, and Yb fell within 2% of consensus values. A United States Geological Survey (USGS) BIR-1A rock standard was also processed in triplicate by hydrofluoric and nitric acid digestion, yielding rare earth concentrations within 3% of consensus values with 0.3% relative standard deviation (n=3). This demonstrates the ability to produce high quality REE patterns of comparable quality to traditional methods involving labor and time intensive REE separation, with sample preparation and analytical times that are comparable to analyses against isotope dilution by single-collector ICP-MS.

Shen, Steve D.↗
DOE OSTI2024

Direct Observation of Circularly Polarized Nonlinear Optical Activities in Chiral Hybrid Lead Halides

Circularly polarized light emission is a crucial application in imaging, sensing, and photonics. However, utilizing low-energy photons to excite materials, as opposed to high-energy light excitation, can facilitate deep-tissue imaging and sensing applications. The challenge lies in finding materials capable of directly generating circularly polarized nonlinear optical effects. In this study, we introduce a chiral hybrid lead halide (CHLH) material system, R/S-DPEDPb 3 Br 8 ·H 2 O (DPED = 1,2-diphenylethylenediammonium), which can directly produce circularly polarized second harmonic generation (CP-SHG) through linearly polarized infrared light excitation, exhibiting a polarization efficiency as high as 37% at room temperature. To understand the spin relaxation mechanisms behind the high polarization efficiency, we utilized two models, so-called D’yakonov–Perel’ (DP) and Bir–Aronov–Pikus (BAP) mechanisms. The unique zigzag inorganic frameworks within the hybrid structure are believed to reduce the dielectric confinement and exciton binding energy, thus enhancing spin polarization, especially in regions with a high excitation pump fluence based on the DP mechanism. In the case of low excitation pump fluence, the BAP mechanism dominates, as evidenced by the observed decrease in the polarization ratio from CP-SHG measurement. Using density functional theory analysis, we elucidate how the distinctive 8-coordination environment of lead bromide building blocks effectively suppresses spin–orbit coupling at the conduction band minimum. This suppression significantly diminishes spin-splitting, thereby slowing the spin relaxation rate.

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

Mechanistic Insight into Tunable Spin Relaxation in Two-Dimensional Type-II Ligand-Perovskite Heterostructures

Two-dimensional (2D) metal-halide perovskites with spin-dependent optical properties hold great promise for spintronic and quantum applications. However, their spin lifetimes, especially for n = 1 2D perovskites, are typically limited to subpicosecond time scales due to rapid spin relaxation driven by strong spin−orbit coupling (SOC), electron−hole exchange interactions, and phonon-mediated scattering. Here, we demonstrate that type-II ligand-perovskite heterostructures overcome these constraints by reducing electron−hole wave function overlap and exciton binding energy. Compared to the type-I 2D perovskite (PEA) 2 PbI 4 with a spin lifetime of 0.29 ps at room temperature, our engineered type-II systems achieve substantially extended spin lifetimes, ∼6.37 ps for (4Tm) 2 PbI 4 and ∼18.47 ps for (4TCNm) 2 PbI 4 . In both materials, spatial charge separation across the perovskite−ligand interface mitigates the Bir−Aronov− Pikus (BAP) mechanism. Temperature- and fluence-dependent measurements reveal Elliott−Yafet (EY)-dominated spin relaxation in (4Tm) 2 PbI 4 , consistent with the observation of coherent phonon oscillation, whereas (4TCNm) 2 PbI 4 exhibits D’yakonov−Perel (DP)-dominated spin relaxation, with weaker phonon coupling further suppressing the EY relaxation, enabling spin lifetimes up to ∼126.81 ps at 5 K. Our findings establish a structural design framework for tailoring spin dynamics in 2D perovskites, offering a promising strategy to engineering spin and optoelectronic properties via rational ligand engineering.

Excitons↗
DOE OSTI2023

Coal-based graphene oxide-like materials: A comprehensive review

Coal is the most abundant energy and hydrocarbon resource in the United States which has been primarily used for power generation. With the increasing retirement of coal power plants and transition to a low-carbon emission economy, the future use of coal will likely shift to a feedstock source for production of valuable materials for different applications. In this review, the latest research reported on production of graphene-like materials in a powder form from coal is compiled and discussed. Here, this review includes: 1) brief background information on graphene and related materials (GRM); 2) relevant material, resource, economic, and socioeconomic information regarding suitability of coal as a potential feedstock for production of GRM; 3) a summary of common approaches for coal upgrading for preparation of more suitable precursors for production of GRM; 4) a compilation and analysis of the reported routes and methods for preparation of GRM from coal and coal derivatives; and 5) reported potential applications of coal-based GRM.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characteristics of graphene oxide-like materials prepared from different deashed-devolatilized coal chars and comparison with graphite-based graphene oxide, with or without the ultrasonication treatment

Deashed-devolatilized coal chars were prepared from anthracite, bituminous, subbituminous, and lignite coals, then oxidized to prepare graphene oxide (GO)-like materials that were extensively characterized and compared with a pristine graphite-based GO sample (CGO). Coal-based GO-like materials and CGO were then subjected to ultrasonication treatment for delamination, which also impacted their physicochemical properties. The surface oxygen contents of CGO and coal-based samples were ~32 % and ~26–35 %, respectively, that were reduced to ~27 % and ~21–24 %, respectively, after ultrasonication. The Fourier transform infrared and X-ray photoelectron spectroscopy spectra of all samples showed different profiles before and after the ultrasonication, suggesting a change in chemical functionalities. The Raman spectra of CGO and coal-based samples exhibited similar D and G bands with D/G intensity ratios (I D /I G ) of 0.93 and 0.88–0.92, respectively. The I D /I G ratio of CGO and most of the coal-based samples increased after the ultrasonication due to creation of more defects. The main X-ray diffraction (XRD) peak for CGO and coal-based samples were observed at ~11° and ~22–24°, respectively. Ultrasonication of the samples resulted in a reduction of crystallite size and number of layers for all CGO and coal-based samples, confirming both splitting and delamination of carbon layers. Additionally, different coal-based samples exhibited almost overlapping XRD profiles after the ultrasonication.

36 MATERIALS SCIENCE↗