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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 127 records · Page 7

Active space selection with self-healing diffusion Monte Carlo algorithms for periodic solids

Multideterminant Diffusion Monte Carlo (DMC) displays improved accuracy over single determinant DMC. Self-Healing Diffusion Monte Carlo (SHDMC) is a DMC based method that iteratively improves a multideterminant trial wavefunction. Although configuration interaction or complete active space (CAS) methods are very accurate and computationally feasible for many systems, they are not optimal for application to solids. SHDMC is accurate and designed for application to solids, so developing SHDMC based active space selection algorithms is a worthy endeavor. Here, we present and compare active space selection algorithms that are designed for use in conjunction with SHDMC, without relying on external approaches. For benchmarking, we calculated the ground state energy of a small unit cell of graphene and compared the results with a complete basis set extrapolated selected CI and a reference SHDMC trajectory. We found that systematically expanding the active space using an “auto-branching” algorithm optimally balances accuracy with computational practicality. To the best of our knowledge, this is the first work that demonstrates completely self-contained DMC-based active space selection algorithms that do not depend on external methods for determinant selection.

Spanedda, Nicole [ORNL]↗

Structural chirality and related properties in periodic inorganic solids: review and perspectives

Abstract Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within biology, chemistry, and pharmacology, recent advances in chiral phonons, topological systems, crystal enantiomorphic materials, and magneto-chiral materials have brought this topic to the forefront of condensed matter physics research. Our review discusses the symmetry requirements and the features associated with structural chirality in inorganic materials. This allows us to explore the nature of phase transitions in these systems, the coupling between order parameters, and their impact on the material’s physical properties. We highlight essential contributions to the field, particularly recent progress in the study of chiral phonons, altermagnetism, magnetochirality between others. Despite the rarity of naturally occurring inorganic chiral crystals, this review also highlights a significant knowledge gap, presenting challenges and opportunities for structural chirality mostly at the fundamental level, e.g. chiral displacive phase transitions, possibilities of tuning and switching structural chirality by external means (electric, magnetic, or strain fields), whether chirality could be an independent order parameter, and whether structural chirality could be quantified, etc. Beyond simply summarizing this field of research, this review aims to inspire further research in materials science by addressing future challenges, encouraging the exploration of chirality beyond traditional boundaries, and seeking the development of innovative materials with superior or new properties.

Bousquet, Eric (ORCID:0000000292903463)↗

Reversible to irreversible transitions for ac driven skyrmions on periodic substrates

Abstract Using atomistic simulations, we investigate the dynamical behavior of magnetic skyrmions in dimer and trimer molecular crystal arrangements, as well as bipartite lattices at 3/2 and 5/2 fillings, under ac driving over a square array of anisotropy defects. For low ac amplitudes, at all fillings reversible motion appears in which the skyrmions return to their original positions at the end of each ac drive cycle and the diffusion is zero. We also identify two distinct irreversible regimes. The first is a translating regime in which the skyrmions form channels of flow in opposing directions and translate by one substrate lattice constant per ac drive cycle. The translating state appears in the dimer and trimer arrangements, and produces pronounced peaks in the diffusivity in the direction perpendicular to the external drive. For larger ac amplitudes, we find chaotic irreversible motion in which the skyrmions can randomly exchange places with each other over time, producing long-time diffusive behavior both parallel and perpendicular to the ac driving direction.

36 MATERIALS SCIENCE↗

Configuration, Performance, and Commissioning of the ATLAS b-jet Triggers for the 2022 and 2023 LHC data-taking periods

In 2022 and 2023, the Large Hadron Collider produced approximately two billion hadronic interactions each second from bunches of protons that collide at a rate of 40 MHz. The ATLAS trigger system is used to reduce this rate to a few kHz for recording. Selections based on hadronic jets, their energy, and event topology reduce the rate to 𝒪(10) kHz while maintaining high efficiencies for important signatures resulting in b-quarks, but to reach the desired recording rate of hundreds of Hz, additional real-time selections based on the identification of jets containing b-hadrons (b-jets) are employed to achieve low thresholds on the jet transverse momentum at the High-Level Trigger. The configuration, commissioning, and performance of the real-time ATLAS b-jet identification algorithms for the early LHC Run 3 collision data are presented. These recent developments provide substantial gains in signal efficiency for critical signatures; for the Standard Model production of Higgs boson pairs, a 50% improvement in selection efficiency is observed in final states with four b-quarks or two b-quarks and two hadronically decaying τ-leptons.

47 OTHER INSTRUMENTATION↗

Solar neutrino measurements using the full data period of Super-Kamiokande-IV

An analysis of solar neutrino data from the fourth phase of Super-Kamiokande (SK-IV) from October 2008 to May 2018 is performed and the results are presented. The observation time of the dataset of SK-IV corresponds to 2970 days and the total live time for all four phases is 5805 days. For more precise solar neutrino measurements, several improvements are applied in this analysis: lowering the data acquisition threshold in May 2015, further reduction of the spallation background using neutron clustering events, precise energy reconstruction considering the time variation of the PMT gain. The observed number of solar neutrino events in 3.49–19.49 MeV electron kinetic energy region during SK-IV is 65,443 − 388 + 390 ( stat . ) ± 925 ( syst . ) events. Corresponding B 8 solar neutrino flux is ( 2.314 ± 0.014 ( stat . ) ± 0.040 ( syst . ) ) × 10 6 cm − 2 s − 1 , assuming a pure electron-neutrino flavor component without neutrino oscillations. The flux combined with all SK phases up to SK-IV is ( 2.336 ± 0.011 ( stat . ) ± 0.043 ( syst . ) ) × 10 6 cm − 2 s − 1 . Based on the neutrino oscillation analysis from all solar experiments, including the SK 5805 days dataset, the best-fit neutrino oscillation parameters are sin 2 θ 12 , solar = 0.306 ± 0.013 and Δ m 21 , solar 2 = ( 6.1 0 − 0.81 + 0.95 ) × 10 − 5 eV 2 , with a deviation of about 1.5 σ from the Δ m 21 2 parameter obtained by KamLAND. The best-fit neutrino oscillation parameters obtained from all solar experiments and KamLAND are sin 2 θ 12 , global = 0.307 ± 0.012 and Δ m 21 , global 2 = ( 7.5 0 − 0.18 + 0.19 ) × 10 − 5 eV 2 . Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗

Charge Conservation beyond Uniformity: Spatially Inhomogeneous Electromagnetic Response in Periodic Solids

Nonlinear electromagnetic response functions have reemerged as a crucial tool for studying quantum materials, due to recently appreciated connections between optical response functions, quantum geometry, and band topology. Most attention has been paid to responses to spatially uniform electric fields, relevant to low-energy optical experiments in conventional solid state materials. However, magnetic and magnetoelectric phenomena are naturally connected by responses to spatially varying electric fields due to Maxwell’s equations. Furthermore, in the emerging field of moiré materials, characteristic lattice scales are much longer, allowing spatial variation of optical electric fields to potentially have a measurable effect in experiments. In order to address these issues, we develop a formalism for computing linear and nonlinear responses to spatially inhomogeneous electromagnetic fields. Starting with the continuity equation, we derive an expression for the second-quantized current operator that is manifestly conserved and model independent. Crucially, our formalism makes no assumptions on the form of the microscopic Hamiltonian and so is applicable to model Hamiltonians derived from tight-binding or calculations. We then develop a diagrammatic Kubo formalism for computing the wave vector dependence of linear and nonlinear conductivities, using Ward identities to fix the value of the diamagnetic current order by order in the vector potential. We apply our formula to compute the magnitude of the Kerr effect at oblique incidence for a model of a moiré-Chern insulator and demonstrate the experimental relevance of spatially inhomogeneous fields in these systems. We further show how our formalism allows us to compute the (orbital) magnetic multipole moments and magnetic susceptibilities in insulators. Turning to nonlinear response, we use our formalism to compute the second-order transverse response to spatially varying transverse electric fields in our moiré-Chern insulator model, with an eye toward the next generation of experiments in these systems. Published by the American Physical Society 2024

Physics↗

Ecosystem Science with NISAR: Final Preparations in The Pre-Launch Period

The NISAR mission which in its most recent round of launch preparations was set to launch in the spring of 2024, and now delayed until later in the fall or early spring of 2025, will serve as an unprecedented resource for the Remote Sensing of Ecosystems Science community. The two frequency, L- and S-band will full-polarimetric capability over a 250 km wide swath using the SweepSAR technique [1] will collect reliable set of observations (60 per year; 30 each for ascending and descending passes) on a continuing basis that will allow for the modeling and observation of time-varying processes that are prevalent in the living environment broadly described as Ecosystems. Among the prime science goals of the NISAR Ecosystems disciplines are in the characterization of agriculture, disturbance, biomass, forest structure and water dynamics seen in the world’s rivers, coasts, and permafrost regions. In this paper we provide an overview of the Ecosystem science that will be enabled by the NISAR mission and give a status of the basic algorithms that are being used to provide a basic set of tools to the community to make use of the data that NISAR will provide.

Siqueira, Paul↗

Representative Period Selection for Robust Capacity Expansion Planning in Low-carbon Grids

With the increasing urgency to decarbonize power systems, while mitigating extreme events, capacity expansion models can play a vital role in reliably planning the expansion of power systems and facilitating the integration of renewable energy sources. Optimizing capacity expansion generally involves selecting surrogate representative days from forecasts of load and the generation profiles of variable renewable energy resources. To properly select those representative days, we propose a novel input-based approach in combination with the k-means clustering algorithm that utilize three unique operational inputs: load shedding, renewable curtailment, and transmission congestion. The proposed method allows for more robust and cost-effective capacity planning. The method is validated using a capacity expansion model and a production cost model based on California Independent System Operator (CAISO)'s decarbonization goals, and results in reduced costs and drastically lower load shedding.

Anderson, Osten P.↗

Odor exposure during imprinting periods increases odorant-specific sensitivity and receptor gene expression in coho salmon ( Oncorhynchus kisutch )

ABSTRACT Pacific salmon are well known for their homing migrations; juvenile salmon learn odors associated with their natal streams prior to seaward migration, and then use these retained odor memories to guide them back from oceanic feeding grounds to their river of origin to spawn several years later. This memory formation, termed olfactory imprinting, involves (at least in part) sensitization of the peripheral olfactory epithelium to specific odorants. We hypothesized that this change in peripheral sensitivity is due to exposure-dependent increases in the expression of odorant receptor (OR) proteins that are activated by specific odorants experienced during imprinting. To test this hypothesis, we exposed juvenile coho salmon, Oncorhynchus kisutch, to the basic amino acid odorant l-arginine during the parr–smolt transformation (PST), when imprinting occurs, and assessed sensitivity of the olfactory epithelium to this and other odorants. We then identified the coho salmon ortholog of a basic amino acid odorant receptor (BAAR) and determined the mRNA expression levels of this receptor and other transcripts representing different classes of OR families. Exposure to l-arginine during the PST resulted in increased sensitivity to that odorant and a specific increase in BAAR mRNA expression in the olfactory epithelium relative to other ORs. These results suggest that specific increases in ORs activated during imprinting may be an important component of home stream memory formation and this phenomenon may ultimately be useful as a marker of successful imprinting to assess management strategies and hatchery practices that may influence straying in salmon.

Dittman, Andrew H. (ORCID:000000016482359X)↗

Multi-Period Optimization of Multi-Timescale Energy Systems: Application to Solid-Oxide Electrolysis Cells

A presentation detailing the recent progress in the optimization of Solid-Oxide Cells under Chemical Degradation. The existing methods typically involve a quasi-steady state assumption to make this large-scale problem tractable. Here, we introduce an extension to this method that allows for adaptive coupling of degradation with the fast-timescale process based on a variety of error thresholds. This reduces the error accumulated during long-term optimization of the SOC under degradation and allows for decision making at multiple timescales. The results presented include long-term operating profiles of the SOC under degradation with both steady-state and fluctuating day to day operation.

Giridhar, Nishant↗

Analysis of Temperature Effects on GS-13 Short Period Sensors Utilizing Sandia's Seismic Sensor Temperature Testbed

Sandia National Laboratories has fabricated a Seismic Sensor Temperature Testbed (SSTT) suitable for exposing sensors under test to a range of reasonably stable temperatures while a co-located reference sensor is maintained at room temperature. The testbed has proven sufficiently quiet to allow recording of high-coherence signals from regional earthquakes in the passband of the seismometers, allowing a direct comparison of signals between the sensors under test and the reference sensor.

47 OTHER INSTRUMENTATION↗