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At least 19 records

Materials Data on SmI by Materials Project

SmI is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent I atoms. All Sm–I bond lengths are 3.25 Å. I is bonded in a 6-coordinate geometry to six equivalent Sm atoms.

36 MATERIALS SCIENCE↗

Materials Data on SmY(CoNi)2 by Materials Project

SmY(CoNi)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Co, and six equivalent Ni atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Sm–Y bond lengths. There are four shorter (3.00 Å) and two longer (3.02 Å) Sm–Co bond lengths. There are four shorter (2.96 Å) and two longer (3.05 Å) Sm–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four equivalent Sm, six equivalent Co, and six equivalent Ni atoms. All Y–Co bond lengths are 3.01 Å. There are four shorter (2.96 Å) and two longer (3.06 Å) Y–Ni bond lengths. Co is bonded to three equivalent Sm, three equivalent Y, two equivalent Co, and four equivalent Ni atoms to form CoSm3Y3Co2Ni4 cuboctahedra that share corners with eight equivalent NiSm3Y3Co4Ni2 cuboctahedra, corners with ten equivalent CoSm3Y3Co2Ni4 cuboctahedra, edges with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, faces with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, and faces with twelve equivalent NiSm3Y3Co4Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.57 Å. Ni is bonded to three equivalent Sm, three equivalent Y, four equivalent Co, and two equivalent Ni atoms to form NiSm3Y3Co4Ni2 cuboctahedra that share corners with eight equivalent CoSm3Y3Co2Ni4 cuboctahedra, corners with ten equivalent NiSm3Y3Co4Ni2 cuboctahedra, edges with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, faces with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, and faces with twelve equivalent CoSm3Y3Co2Ni4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on SmY(MnGe)4 by Materials Project

SmY(MnGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Sm–Ge bond lengths are 3.10 Å. Y is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Y–Ge bond lengths are 3.09 Å. Mn is bonded to four Ge atoms to form a mixture of edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.61 Å.

36 MATERIALS SCIENCE↗

Materials Data on SmY(Co2Ni3)2 by Materials Project

SmY(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.83 Å. All Sm–Ni bond lengths are 3.16 Å. Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Y–Co bond lengths are 2.83 Å. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Ni atoms. All Co–Ni bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to two equivalent Sm, two equivalent Y, four Co, and four Ni atoms to form a mixture of face, edge, and corner-sharing NiSm2Y2Co4Ni4 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗

Prospective associations among relationship abuse, sexual harassment and bullying in a community sample of sexual minority and exclusively heterosexual youth

ABSTRACT Introduction Sexual minority youth (SMY) are at significantly greater risk for experiencing adolescent relationship abuse (ARA) than exclusively heterosexual youth, yet little is known about the factors that elevate their risks for such abuse. Peer victimization (i.e., bullying, sexual harassment) has been associated with ARA among heterosexual youth. SMY experience higher rates of peer victimization than heterosexual youth, suggesting that it may be a risk factor for ARA among these youth. Using longitudinal data from a community sample of adolescents recruited from the northeastern US, we examined whether sexual identity was associated prospectively with ARA, and whether that relationship would be indirect, and mediated via bullying and sexual harassment at a 12‐month follow‐up. We expected to find higher rates of peer victimization and ARA among SMY than heterosexual youth, and we expected that sexual harassment and bullying would predict subsequent relationship abuse. Methods Adolescents ( N = 800; 58% female; 81% European‐American; 19% SMY) between 13 and 15 years ( M = 14.45, SD = 0.85) completed a web survey at baseline, 6‐months and 12‐months. Results Consistent with prior studies, SMY reported higher rates of bullying, sexual harassment, and relationship abuse than heterosexual youth. SMY who reported sexual harassment at baseline were more likely to report relationship abuse over time. Contrary to our expectations, however, bully victimization did not predict subsequent relationship abuse. Conclusions Sexual harassment can be particularly harmful for SMY because it targets gender and sexual identity at a formative developmental period and puts youth at risk for relationship abuse.

Hequembourg, Amy L.↗

Combined Technologies for In Situ Remediation of Tc-99 and U in Subsurface Sediments

In this study, combinations of chemical remedies were tested in bench-scale batch experiments to evaluate a two-step reduction-sequestration approach to effectively stabilize high concentrations of inorganic contaminant mixtures. Bench tests simulated contaminant and geochemical conditions of a perched aquifer located within the Central Plateau at the Hanford Site, located in southeastern Washington State (USA). Pairwise combinations of a reductant [e.g., zero valent iron, sulfur modified iron (SMI), or calcium polysulfide] and a sequestering agent [e.g., calcite, apatite, or dilute alkaline solution (e.g., NaOH)] were evaluated for immobilization and stabilization of technetium (Tc) (50,000 pCi/L), uranium (U) (150 mg/L), and nitrate (NO 3 ) (200 mg/L) in high ionic strength groundwater. The results of these batch studies demonstrated that reduction by SMI and sequestration in apatite or calcite are the most effective combination for these contaminant mixtures and conditions. Aqueous concentrations of Tc and U decreased by 95.6% ± 2.5% and 101.1% ± 5.2%, respectively, with SMI-apatite and 98.3% ± 0.0% and 101.2% ± 5.2%, respectively, with SMI-calcite. Sequential extractions showed that sequestered contaminants had limited capacity for re-oxidation; in fact, less than 10% of immobilized Tc and U was recovered by selective extraction of mineral phases most susceptible to oxidation. In addition, X-ray absorption near edge structure analysis of the sediment samples treated with SMI-calcite showed the presence of only U(IV), while both U(IV) and U(VI) were present in the SMI apatite combination [ratio of 0.43 U(IV):0.59 U(VI)].This study describes preliminary results that a two-step approach for stabilizing contaminant mixtures of long-lived radionuclides can be effective at reducing contaminant fluxes to groundwater from vadose and perched water zones.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A New Experimental Station for Liquid Interface X-Ray Scattering At NSLS-II Beamline 12-ID

Open Platform and Liquids Scattering (OPLS) is a new experimental station recently built and currently being commissioned at the Soft Matter Interfaces (SMI) beamline 12-ID at NSLS-II. The new instrument expands SMI’s beamline scientific capabilities via the addition of X-ray scattering techniques from liquid surfaces and interfaces. The design of this new instrument, located inside the 12-ID beamline shielding enclosure (hutch B), is based on a single Ge (111) crystal deflector, which bounces the incident x-ray beam downward towards a liquid sample which must be maintained in a horizontal orientation (gravity-driven consideration). The OPLS instrument has a variable deflector-to-sample distance ranging from 0.6 m to 1.5 m. X-ray detectors are mounted on a 2-theta scattering arm located downstream of the sample location. The 2-theta arm is designed to hold up to three X-ray detectors, with fixed 2-theta angular offsets, each dedicated to a different X-ray technique such as X-ray reflectivity, grazing-incidence X-ray scattering, and small- and wide-angle X-ray scattering. Currently, the OPLS experimental station intercepts the SMI beam that otherwise propagates to the experimental endstation located in hutch C and can be retracted to a ’parking’ position laterally out of this beam to allow installation of a removable beam pipe that is needed to support operations in hutch C. The design of OPLS is flexible enough to quickly adapt to a planned future configuration of the SMI beamline in which a OPLS is illuminated separately from the main SMI branch via a second, canted undulator source and a separate photon delivery system. In this future configuration, both branches will be able to operate independently and simultaneously.

36 MATERIALS SCIENCE↗

Spectral Induced Polarization-Biogeochemical Relationships for Remediation Amendment Monitoring

Geophysical tools such as electrical resistivity (ER) can indirectly monitor subsurface changes in response to remedial injections. These methods exhibit relatively low spatial resolution compared to sediment core characterization but are advantageous due to the ability to collect measurements non-intrusively over time across large volumes of the subsurface. Moreover, along with confirmatory groundwater or core sampling, geophysical methods can be used during active biogeochemical remedies to monitor short-term contaminant transformations and mobility, as well as part of an overall strategy for long-term monitoring of subsurface contaminated sites. The use of alternating current spectral induced polarization (SIP) provides significantly more information than conventional geophysical methods like direct current ER. SIP allows for monitoring changes in both solution and surface conductivity by separation of real and imaginary conductivity, respectively, as well as surface capacitance. In principle, SIP can measure indicators of remedy progression such as precipitation reactions that sequester contaminants, potentially providing a better indication of amendment delivery and reactivity as compared to conventional ER methods. However, multiple processes and material properties have overlapping (interacting) electrical responses across a range of frequencies. Hence, the purpose of this scoping study was to evaluate if SIP can be used to monitor (a) amendment delivery and (b) precipitation and reactivity of amendments under consideration at Hanford. SIP measurements were collected in fully saturated columns packed with sand and Hanford formation sediments containing (a) amendments that were highly conductive with significant capacitance (zero valent iron – ZVI, sulfur modified iron – SMI) and (b) amendments that exhibited low electrical conductivity with a small capacitance (calcite, apatite, bismuth). The sand was a quartz material with homogenous particle size that exhibited a relatively low surface conductivity. It was used as a control for comparison with the sediments from the Hanford Site, which have a greater surface conductivity because of their complex mineralogy and heterogeneous particle size distribution and may have complex interactions with amendments. The amendment mass fraction was varied to represent the different stages and subsurface locations associated with the delivery of a remedy. The primary objective was to identify the solution and solid surface changes associated with the delivery amendments and their secondary reactions within the subsurface. The figure below summarizes results for the amendments tested through this project. The SIP phase shift or imaginary conductivity change for the high conductivity amendments was more than 10 times that of the low conductivity amendments, highlighting the relative ease of detection of ZVI and SMI independent of the background signal from sand or Hanford sediments. The ZVI phase shift and imaginary conductivity changes occur primarily at high frequency (> 100 Hz) whereas SMI changes were at low frequency (0.01 to 10 Hz). SIP signals of SMI also increased over time and the maximum shifted to lower frequencies. The low conductivity amendments (calcite, abiotic and biotic apatite, bismuth subnitrate) exhibited relatively small phase and imaginary conductivity changes when added to sediments. The changes were above minimum detection limits (0.5 mrad for phase shift, 0.03 µS/cm for imaginary conductivity) for the highest concentration except for the commercial bismuth material. The lowest amendment concentration that can be detected is likely sediment specific, as minerals in sediments (clays, magnetite, Fe-oxides) have some capacitance and, therefore, exhibit a variable phase shift.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Surface-Mediated Interconnections of Nanoparticles in Cellulosic Fibrous Materials toward 3D Sensors

Fibrous materials serve as an intriguing class of 3D materials to meet the growing demands for flexible, foldable, biocompatible, biodegradable, dis- posable, inexpensive, and wearable sensors and the rising desires for higher sensitivity, greater miniaturization, lower cost, and better wearability. The use of such materials for the creation of a fibrous sensor substrate that interfaces with a sensing film in 3D with the transducing electronics is however difficult by conventional photolithographic methods. Here, a highly effective pathway featuring surface-mediated interconnection (SMI) of metal nanoclusters (NCs) and nanoparticles (NPs) in fibrous materials at ambient conditions is demon- strated for fabricating fibrous sensor substrates or platforms. Bimodally distrib- uted gold–copper alloy NCs and NPs are used as a model system to demonstrate the semiconductive-to-metallic conductivity transition, quantized capacitive charging, and anisotropic conductivity characteristics. Upon coupling SMI of NCs/NPs as electrically conductive microelectrodes and surface-mediated assembly (SMA) of the NCs/NPs as chemically sensitive interfaces, the resulting fibrous chemiresistors function as sensitive and selective sensors for gaseous and vaporous analytes. Finally, this new SMI–SMA strategy has significant implications for manufacturing high-performance fibrous platforms to meet the growing demands of the advanced multifunctional sensors and biosensors.

36 MATERIALS SCIENCE↗

Small Molecule Inhibitor-Modulated Al 2 O 3 Atomic Layer Deposition on Monolayer MoS 2 for Controlled Nucleation

The integration of ultrathin dielectrics on two-dimensional (2D) semiconductors is essential for advancing beyond-Si electronics. However, the intrinsic inertness of van der Waals 2D basal planes remains a primary bottleneck to achieving uniform dielectric nucleation and growth. Here, in this study, we introduce a small molecule inhibitor (SMI)-modulated thermal atomic layer deposition (ALD) strategy, exemplified by aluminum oxide (Al 2 O 3 ) ALD on monolayer molybdenum disulfide (1L MoS 2 ) with acetic acid (HAc) SMI. The ABC-type sequence comprises HAc inhibitor (A), trimethylaluminum (TMA) precursor (B), and deionized H 2 O coreactant (C). In situ quartz crystal microbalance (QCM) studies reveal robust HAc adsorption on Al 2 O 3 and suppression of subsequent oxide growth on HAc-passivated surfaces. When applied to 1L MoS 2 , this inhibitory pathway enables HAc to selectively passivate nascent Al 2 O 3 nuclei formed on the MoS 2 surface, limiting their three-dimensional (3D) island coarsening and redirecting precursor adsorption toward the uncovered basal plane. Consequently, nearly continuous ultrathin (∼1.5 nm) Al 2 O 3 films are achieved on 1L MoS 2 with markedly improved uniformity compared to standard Al 2 O 3 ALD using TMA and H 2 O, as validated by atomic force microscopy (AFM), cross-sectional scanning transmission electron microscopy (STEM), and energy-dispersive X-ray spectroscopy (EDS). Density functional theory (DFT) calculations further provide atomistic insight into HAc-modulated Al 2 O 3 nucleation, corroborating the energetic preference of HAc for Al 2 O 3 over MoS 2 and attenuated TMA adsorption on HAc-passivated surfaces. Spatially resolved Raman spectroscopy also confirms that the HAc-modulated process preserves the structural integrity of 1L MoS 2 , with only minimal strain and doping perturbations observed after dielectric deposition. This SMI-modulated approach offers a broadly applicable framework for controlling ALD nucleation across various inhibitors, ALD chemistries, and 2D materials, opening opportunities for reliable dielectric integration in next-generation nanoelectronics.

36 MATERIALS SCIENCE↗

Trimethyltriazacyclohexane coordination chemistry of simple rare-earth metal salts

Reactions of 1,3,5-trimethyl-triazacyclohexane (Me 3 tach) with common rare-earth metal iodide, chloride, and triflate salts were examined to determine the capacity of this inexpensive chelate to provide alternative precursors for THF-free reactions. The reaction of LaI 3 (THF) 4 and CeI 3 (THF) 4 with 1,3,5-trimethyl-triazacyclohexane in THF generated toluene soluble (Me 3 tach) 2 LnI 3 , 1-Ln , in which the Ln center has a tri-capped trigonal prismatic geometry with two eclipsed Me 3 tach rings. Reaction with NdI 3 (THF) 3.5 forms the analogous 1-Nd , but a different structure with one outer sphere iodide, [(Me 3 tach) 2 NdI 2 ][I], 2-Nd , is also accessible and has a structure reminiscent of bent metallocenes. The reaction of LaCl 3 and Me 3 tach forms the less soluble (Me 3 tach) 2 LaCl 3 , which has a structure analogous to 1-Ln with eclipsed Me 3 tach rings. The mono-ring yttrium complex, (Me 3 tach)YCl 3 (THF) 2 , could be isolated from the reaction of YCl 3 with Me 3 tach. Reactions of La(OTf) 3 with Me 3 tach were sensitive to the presence of residual proton sources as exemplified by the isolation of {[(Me 3 tach)La(μ-OH)(μ-OTf)] 2 (μ-OTf) 2 } 2 , 5-La , and [HMe 3 tach][(Me 3 tach) 2 La-(OTf) 4 ], 6-La . SmI 2 reacts with Me 3 tach to produce the Sm( II ) complex, (Me 3 tach) 2 SmI 2 (THF), 7-Sm , but 2-Sm can also form in this reaction. Complexes of the larger 1,4,7-trimethyltriazacyclononane (Me 3 tacn) ligand, namely (Me 3 tacn)LaI 3 (THF), (Me 3 tacn)YCl 3 , and (Me 3 tacn)SmI 2 (THF) were synthesized for comparison. Several examples of the protonated ligands with simple counteranions, [HMe 3 tach][X] (X = Cl, Br, I) and [HMe 3 tacn][OTf], were identified in the course of these studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coordination Chemistry and Photoluminescence of Sm(II) Dibenzo-24-crown-8 Complexes

Three Sm(II) dibenzo-24-crown-8 (db24c8) complexes were synthesized in anhydrous, air-free conditions via the reaction of SmI 2 with db24c8 and tetrabutylammonium tetraphenylborate ([TBA][BPh 4 ]; where needed) in acetonitrile (CH 3 CN), dimethoxyethane (DME), and tetrahydrofuran (THF) to yield [Sm(db24c8)(CH 3 CN) 2 ][BPh 4 ][I]·CH 3 CN, [Sm(db24c8)(DME)]I 2 , and [Sm(db24c8)(THF) 2 ]I 2 , respectively. In each case, a 10-coordinate, staggered dodecahedral (2:6:2) environment is formed around the Sm 2+ center that is completed by either two solvent molecules (CH 3 CN or THF) or one bidentate solvent molecule (DME). Inner-sphere solvent molecules can be excluded by reacting SmI 2 with db24c8 in 1:3 THF:toluene to yield Sm(db24c8)I 2 . Here, this molecule features a distorted, eight-coordinate, hexagonal pyramidal Sm 2+ metal center, where the coordinated db24c8 molecule shows a torsion angle unexpectedly close to the 180° antiperiplanar arrangement and two uncoordinated db24c8 oxygen atoms. Solution UV–vis–NIR measurements demonstrate that Sm 2+ is a good size match for the cavity of various db24c8 conformations and that Eu 2+ and Yb 2+ exhibit competition between acetonitrile solvation and the Eu 2+ and Yb 2+ /db24c8 complexes in solution. During excitation by 546 nm light, both [Sm(db24c8)(DME)]I 2 and [Sm(db24c8)(THF) 2 ]I 2 exhibit mixed 5d → 4f and 4f → 4f emission at 20 °C and exclusively 4f → 4f at −180 °C, whereas Sm(db24c8)I 2 only shows 5d → 4f emission regardless of temperature. Photoluminescence from [Sm(db24c8)(CH 3 CN) 2 ][BPh 4 ][I]·CH 3 CN is quenched.

Cations↗

Community-Controlled Transportation: The Western New York E-Bike Library Network: Preprint

Shared Mobility Inc. (SMI) has used their mission of community-controlled transportation to partner with community based organizations on the launch and operations of E-Bike Libraries (EBLs) in Western New York (WNY) and beyond since 2021. For almost four years, the WNY EBLs have provided e-bikes at no cost to underserved communities in Buffalo and Niagara Falls. Participants used the e-bikes for commuting, recreational rides, community bike rides, running errands, and accessing essential services. This program significantly increased e-bike accessibility, with 71% of participants being first-time riders and 78% identifying as Black/African American. Challenges such as bike maintenance, battery charging logistics, and the need for suitable storage were addressed through partnerships with community-based organizations and adjustments to program logistics. Those lessons have been applied to additional EBLs in Pacoima, California and Carlisle, Pennsylvania, which have also been launched by SMI with a continued emphasis on the importance of community based approaches to sustainable transportation. All of these programs demonstrate the potential of e-bikes to provide an affordable, efficient, and fun transportation option, particularly for underserved communities. By leveraging community partnerships and focusing on accessibility and inclusivity, E-Bike Libraries can significantly contribute to sustainable transportation solutions and promote broader participation in the transportation electrification revolution.

33 ADVANCED PROPULSION SYSTEMS↗

Characterizing GPU Energy Usage in Exascale-Ready Portable Science Applications

We characterize the GPU energy usage of two widely adopted exascale-ready applications representing two classes of particle and mesh solvers: (i) QMCPACK, a quantum Monte Carlo package, and (ii) AMReX-Castro, an adaptive mesh astrophysical code. We analyze power, temperature, utilization, and energy traces from double-/single (mixed)-precision benchmarks on NVIDIA’s A100 and H100 and AMD’s MI250X GPUs using queries in NVML and rocm_smi_lib, respectively. We explore application-specific metrics to provide insights on energy vs. performance trade-offs. Our results suggest that mixed-precision energy savings range between 6–25% on QMCPACK and 45% on AMReX-Castro. Also, we found gaps in the AMD tooling used on Frontier GPUs that need to be understood, while query resolutions on NVML have little variability between 1 ms-1 s. Overall, application level knowledge is crucial to define energy-cost/science-benefit opportunities for the codesign of future supercomputer architectures in the post-Moore era.

Godoy, William [ORNL] (ORCID:0000000225905178)↗

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↗

Suppression of power losses during laser pulse propagation in underdense plasma slab

For current state-of-the-art terawatt lasers, the primary laser scattering mechanisms in plasma include Forward Raman Scattering (FRS), excitation of plasma waves, and the self-modulational instability (SMI). Using 2D PIC simulations, we demonstrate the dominance of the FRS in the regime with medium-to-low density plasma and non-relativistic laser fields. However, the use of multi-colored lasers with frequency detuning exceeding the plasma frequency, Δω > ω pe , suppresses the FRS. Finally, the laser power can then be transmitted efficiently.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Fine-Grained Application Energy and Power Measurements on the Frontier Exascale System

The increasing complexity and power/energy demands of heterogeneous exascale systems, such as the Frontier supercomputer, present significant challenges for measuring and optimizing power consumption in applications. Current tools either lack the resolution to capture fine-grained power and energy measurements, fail to validate in-band measurements against out-of-band power sensors, or cannot integrate this information with application performance events in a scalable manner. This paper introduces a novel open-source performance toolkit that integrates extended PAPI components with Score-P plugins to enable in-band, fine-grained power and energy measurements, while also supporting validation using power meter measurements for both CPUs and GPUs. One key contribution is the ability to perform millisecond-level power and energy measurements for AMD MI250X GPUs, mapping them to application performance events within a single trace and measurement system that scales. Our toolkit combines coarse-grained measurements from cray_pm counters with high-resolution metrics from rocm_smi and RAPL, converting GPU instantaneous accumulated energy into power to capture both transient and steady-state power behavior, a capability often missed by out-of-band and monitoring tools. By mapping these metrics to specific application regions, developers can identify energy hotspots, address inefficiencies in GPU kernel execution, and validate in-band measurements against external measurements. We demonstrate the effectiveness of this approach through case studies using benchmarks such as GPU rocblas_sgemm, BLIS c_blas_dgemm, and rocHPL, highlighting the variability of the measurements and the impact of transient power spikes on kernel-level efficiency.

Hernandez Mendoza, Oscar [ORNL] (ORCID:00000002538↗