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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Sparse optimization of two-dimensional terahertz spectroscopy

Two-dimensional terahertz spectroscopy (2DTS) is a low-frequency analog of two-dimensional optical spectroscopy that is rapidly maturing as a probe of a wide variety of condensed matter systems. However, a persistent problem with 2DTS is the long experimental acquisition times, which prevent its broader adoption. A potential solution, requiring no increase in experimental complexity, is signal reconstruction via compressive sensing. In this work, we apply the sparse exponential mode analysis (SEMA) technique to 2DTS of a cuprate superconductor. We benchmark the performance of the algorithm in reconstructing terahertz nonlinearities and find that SEMA reproduces the asymmetric photon echo line shapes at sampling rates as low as 10%, reaching the reconstruction noise floor at sampling rates beyond 20%–30%. The success of SEMA in reproducing such subtle, asymmetric line shapes confirms compressive sensing as a general method to accelerate 2DTS and multidimensional spectroscopies more broadly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Reducing heat load density with asymmetric and inclined double-crystal monochromators: principles and requirements revisited

Asymmetric double-crystal monochromators (aDCMs) and inclined DCMs (iDCMs) can significantly expand the X-ray beam footprint and consequently reduce the heat load density and gradient. Based on rigorous dynamical theory calculations, the major principles and properties of aDCMs and iDCMs are presented to guide their design and development, particularly for fourth-generation synchrotrons. In addition to the large beam footprint, aDCMs have very large bandwidths (up to ∼10 eV) and angular acceptance, but the narrow angular acceptance of the second crystal requires precise control of the relative orientations and strains. Based on Fourier coupled-wave diffraction theory calculations, it is rigorously proved that the iDCM has almost the same properties as the conventional symmetric DCM, including the efficiency, angular acceptance, bandwidth, tuning energy range and sensitivity to misalignment. The exception is that, for the extremely inclined geometry that can achieve very large footprint expansion, the iDCM has (beneficially) a larger bandwidth and wider angular acceptance. Inclined diffraction has the `rho-kick effect' that can be cancelled by the second reflection of the iDCM (even with misalignment), except that inhomogeneous strains may cause non-uniform rho-kick angles. At present, fabrication/mounting-induced strains pose low risk since they can be controlled to <0.5 µrad over large areas. The only uncertain challenge is the thermally induced strains, yet it is estimated that these strains are naturally lowered by the large footprint and may be further mitigated by optimized cryogenic cooling to the 1–2 µrad level. Overall, aDCMs and iDCMs have more stringent requirements than normal DCMs, but they are feasible schemes in practice.

asymmetric monochromator↗
DOE OSTI2023

Characterizing the seismic response of a molten salt nuclear reactor

Abstract One Generation IV nuclear reactor, which uses a fluoride salt as a coolant, graphite reflector blocks as a moderator, and circulating buoyant TRISO pebbles as fuel is at an advanced stage of development. To characterize the seismic behavior of components of this reactor, validate numerical models for analysis, and develop recommendations for design, a set of earthquake‐simulator experiments on a scaled model of the reactor vessel and its internals was executed on a six‐degree‐of‐freedom earthquake simulator. The model was seismically isolated at its base using two types of spherical sliding bearings. The scaled model involved representations of the prototype reactor vessel, core barrel, reflector blocks, coolant, and spherical fuel pebbles. The material and geometric properties of different test components were selected based on a dynamic similitude scaling analysis and an approximate length scale of 0.4. Four sets of three‐component earthquake motions were used as inputs for testing. Instrumentation on the test specimen recorded the dynamic responses of the outer vessel, core barrel, and reflector‐block assembly, the hydrodynamic responses (sloshing and hydrodynamic pressure) of the liquid coolant, pebble consolidation under earthquake shaking, and the behavior of the isolation systems. This paper describes the design of the experiments and presents key results from the tests. The dynamic responses of the outer vessel, core barrel, and the reflector blocks revealed that the components responded as a unit for the intense shaking used in the experiments. The sloshing response of the fluid in a thin annulus near the perimeter of the vessel was heavily damped. The change in the packing fraction of the pebble bed under repeated, intense 3D earthquake shaking was less than 3%. Seismically isolating the vessel substantially reduced demands on its internal components.

Engineering↗
DOE OSTI2022

Computational investigation of hydrogen-induced phonon changes in carbon fiber

Optical vibrational spectroscopy has shown promise as a noninvasive means of monitoring the mechanical properties of carbon fiber (CF), which is increasingly used for industrial and consumer purposes. However, interpretation of optical vibrational spectra for solid materials is inferential, particularly when defects are present. Because inelastic neutron scattering (INS) spectroscopy is not subject to selection rules, the full vibrational spectra can be measured. And, identifying correlations between INS features and tensile properties can assist in the interpretation of spectra from more commonly used optical vibrational spectroscopic techniques, such as Raman and infrared (IR) spectroscopy. Recent INS experiments on high-performance commercial carbon fibers showed features near 900 and 1100 cm –1 in addition to a broad feature near 3000 cm –1 that increased in intensity with decreasing tensile strength. These features were assigned to hydrogen defects. Here, we use density functional theory to simulate the INS spectra of several hydrogen defect geometries in graphite as a model for carbon fiber structure units, confirming the experimental assignment of these peaks to hydrogen modes and providing insights into the structure and lattice dynamics of the defects.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile

Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular units is indispensable for advancing the design principles of final products at reduced processability costs. While ab initio molecular dynamics (AIMD) simulations can provide the necessary accuracy for treating key interactions in polar polymers, such as dipole–dipole interactions and hydrogen bonding, and analyzing their influence on the molecular orientation, their implementation is limited to small molecules only. Herein, we show that the neural network interatomic potentials (NNIPs) that are trained on the small-scale AIMD data (acquired for oligomers) can be efficiently employed to examine the structures and properties at large scales (polymers). NNIP provides critical insight into intra- and interchain hydrogen-bonding and dipolar correlations and accurately predicts the amorphous bulk PAN structure validated by modeling the experimental X-ray structure factor. Furthermore, the NNIP-predicted PAN properties, such as density and elastic modulus, are in good agreement with their experimental values. Overall, the trend in the elastic modulus is found to correlate strongly with the PAN structural orientations encoded in the Hermans orientation factor. In conclusion, this study enables the ability to predict the structure–property relations for PAN and analogues with sustainable ab initio accuracy across scales.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Excitation spectrum and low-temperature magnetism in the disordered defect-fluorite Ho2⁢Zr2⁢O7

In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2⁢Zr2⁢O7. This structural phase is distinguished by the coexistence of magnetic frustration and extensive disorder, with Ho3+ and Zr4+ sharing randomly the same 4⁢𝑎 site with even 50% occupancy, and an average 1/8 oxygen vacancy per unit cell. AC magnetic susceptibility measurements performed on powder samples down to 0.5 K revealed signs of slowing spin dynamics without glassy behavior, including a frequency dependent peak at ∼1K. Yet, no evidence for long-range magnetic order is found down to 200 mK in the specific heat. Inelastic neutron scattering measurements show a weak, low-lying CEF excitation around 2 meV, accompanied by a broad level centered at 60 meV. To fit our observations, we propose an approach to account for structural disorder in the crystal-field splitting of the non-Kramers Ho3+. Our model provides an explanation to the broadening of the high-energy, single-ion excitations and suggests that the zirconate ground-state wavefunction has zero magnetic moment. Through the breaking of local symmetry, structural disorder enables the magnetic response observed in Ho2⁢Zr2⁢O7, allowing the mixing of low-lying states at finite temperatures. Finally, we show that this scenario is in good agreement with the bulk properties reported in this work.

Gardner, Jason [ORNL] (ORCID:0000000278234072)↗
DOE OSTI2021

FMX – the Frontier Microfocusing Macromolecular Crystallography Beamline at the National Synchrotron Light Source II

Two new macromolecular crystallography (MX) beamlines at the National Synchrotron Light Source II, FMX and AMX, opened for general user operation in February 2017 [Schneider et al. (2013). J. Phys. Conf. Ser. 425 , 012003; Fuchs et al. (2014). J. Phys. Conf. Ser. 493 , 012021; Fuchs et al. (2016). AIP Conf. Proc. SRI2015 , 1741 , 030006]. FMX, the micro-focusing Frontier MX beamline in sector 17-ID-2 at NSLS-II, covers a 5–30 keV photon energy range and delivers a flux of 4.0 × 10 12 photons s −1 at 1 Å into a 1 µm × 1.5 µm to 10 µm × 10 µm (V × H) variable focus, expected to reach 5 × 10 12 photons s −1 at final storage-ring current. This flux density surpasses most MX beamlines by nearly two orders of magnitude. The high brightness and microbeam capability of FMX are focused on solving difficult crystallographic challenges. The beamline's flexible design supports a wide range of structure determination methods – serial crystallography on micrometre-sized crystals, raster optimization of diffraction from inhomogeneous crystals, high-resolution data collection from large-unit-cell crystals, room-temperature data collection for crystals that are difficult to freeze and for studying conformational dynamics, and fully automated data collection for sample-screening and ligand-binding studies. FMX's high dose rate reduces data collection times for applications like serial crystallography to minutes rather than hours. With associated sample lifetimes as short as a few milliseconds, new rapid sample-delivery methods have been implemented, such as an ultra-high-speed high-precision piezo scanner goniometer [Gao et al. (2018). J. Synchrotron Rad. 25 , 1362–1370], new microcrystal-optimized micromesh well sample holders [Guo et al. (2018). IUCrJ , 5 , 238–246] and highly viscous media injectors [Weierstall et al. (2014). Nat. Commun. 5 , 3309]. The new beamline pushes the frontier of synchrotron crystallography and enables users to determine structures from difficult-to-crystallize targets like membrane proteins, using previously intractable crystals of a few micrometres in size, and to obtain quality structures from irregular larger crystals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Real-Time Lossless Compression for Ultra-High-Density Synchrophasor and Point on Wave Data

Modern advanced Phasor Measurement Units (PMUs) are developed with ultra-high reporting rates to meet the demand for monitoring the power systems dynamics in detail. Due to the large volume of data, the communication and storage systems are seriously challenged with the presence of Ultra-High-Density (UHD) synchrophasor and Point on Wave (POW) data. Therefore, it is an urgent task to compress the UHD data for more efficient communication and data storage. This paper proposes several methods to compress the synchrophasor and POW data in a lossless manner. First, an Improved-Time-Series-Special Compression (ITSSC) method is proposed to compress the UHD frequency data. Second, a Delta-difference Huffman method is combined with the TSSC algorithm to compress the UHD phase angle data. Finally, a cyclical high-order delta modulation method is proposed to compress the UHD POW data. The proposed models are extensively tested and compared with different existing lossless compression algorithms using the field-collected synchrophasor and POW data at different reporting rates. The results indicate that the proposed algorithms are efficient in performing lossless compression for the UHD synchrophasor and POW data in real time.

42 ENGINEERING↗
DOE OSTI2022

Cascaded Control for Building HVAC Systems in Practice

Actuator hunting is a widespread and often neglected problem in the HVAC field. Hunting is typically characterized by sustained or intermittent oscillations, and can result in decreased efficiency, increased actuator wear, and poor setpoint tracking. Cascaded control loops have been shown to effectively linearize system dynamics and reduce the prevalence of hunting. This paper details the implementation of cascaded control architectures for Air Handling Unit chilled water valves at three university campus buildings. A framework for implementation the control in existing Building Automation software is developed that requires only a single line of additional code. Results gathered for more than a year show that cascaded control not only eliminates hunting in control loops with documented hunting issues, but provides better tracking and more consistent performance during all seasons. A discussion of efficiency losses due to hunting behavior is presented and illustrated with comparative data. Furthermore, an analysis of cost savings from implementing cascaded chilled water valve control is presented. Field tests show 2.2–4.4% energy savings, with additional potential savings from reduced operational costs (i.e., maintenance and controller retuning).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Simulation of 15% and 50% Thermal Power Dispatch to an Industrial Facility Using a Flexible Generic Full-Scope Pressurized Water Reactor Plant Simulator

Nuclear power plants in the United States are increasingly challenged to compete in wholesale electricity markets due to the low electricity costs and increasingly dynamic grid conditions from competing generation sources. An alternative market for nuclear power is industrial facilities that can use the thermal and/or electrical power generated by a nuclear power plant to offset the economic losses incurred by electricity market challenges. A generic pressurized water reactor (PWR) simulator was used to show the results of a basic design for a generic thermal power extraction system and tests were run using a set of procedures to show what happens when a nuclear power plant transitions from full electrical power dispatch to 15% and 50% thermal power dispatch. This type of operation leads to losses in turbine performance efficiency due to the deviation from the design operating point, but because the thermal power is also used by the industry load without conversion losses, the combined thermal efficiency of the PWR increases. For the 15% case, the thermal efficiency increased from 32% to 41.9%, while for the 50% case, the efficiency increased up to 60.1%. In addition, for 50% thermal power dispatch, the power dissipated by the condenser decreased from approximately 2000 to approximately 1300 MW (thermal), indicating a substantially diminished impact on the environment in terms of releasing heat into the cooling water reservoir.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Dynamic Equivalence of Large-Scale Power Systems Based on Boundary Measurements

Parallel computing helped speed up many tasks that can be done independently. The advance in gaming industry did not produce a technology that helps the power industry to reduce the computation time for dynamic simulation in individual cases. To perform faster than real-time simulation for the purpose of predicting power system dynamic trajectory, power industry continues to struggle to reduce the system size and simulation time of large-scale power systems while keeping its dynamic behavior under various disturbances. There is also an acute need for real-time dynamic model reduction as more renewables enter the generation mix with dramatic changes in the generation outputs. All existing model reduction solutions are based on having access to a detailed dynamic model of the system. The system changes by the minutes, dynamic models are only updated annually. To solve this problem, wide-area measurements obtained by the phasor measurement unit (PMU) at the boundaries between the reduced system and the study system is used to represent the external area. An artificial neuro-fuzzy inference system (ANFIS) is established to perform the mapping of the measurement to the external equivalent model. Here the external area is regarded as a black-box. Model reduction studies are conducted on the Northeast Power Coordinating Council (NPCC) under various types of contingencies, by using a co-simulation approach between PSS/E and MATLAB. The results look very promising and will be discussed in this paper.

Tong, Ning↗
DOE OSTI2025

Fine-scale vegetation composition and structure shape spatiotemporal variation in surface albedo across a low Arctic tundra landscape

The unprecedented rate of warming in the Arctic is driving changes in the structure and composition of tundra vegetation. Increases in deciduous tall shrub cover, height, and density are of particular concern, as these changes alter local surface albedo in ways that could amplify effects on the regional surface energy budget (SEB). Despite this importance, significant uncertainties remain in understanding the interplay between fine-scale vegetation patterns and emergent albedo dynamics across space and time. Here, we address these uncertainties by (1) quantifying spatiotemporal variation in surface shortwave albedo and (2) determining the relative influence of fine-scale vegetation composition, structure, and environmental conditions on albedo across a representative low-Arctic tundra landscape on Alaska’s Seward Peninsula. To do this, we synthesized multi-scale, multi-platform remote sensing observations, including a novel Landsat-derived albedo time series, a fine-scale map of Arctic plant functional type (PFT) fractional cover, and airborne LiDAR estimates of canopy height and topography. We show that there are substantial reductions in winter albedo for pixels dominated by tall, woody PFTs (28.13%) relative to pixels dominated by non-woody vegetation, but almost no change in summer albedo (3% increase). Further, we identified a unimodal trend in the relationship between canopy height and the timing of the springtime transition from high (snowy) to low (leafy) albedo (peak at 5.5 m), possibly because of competing ‘snow-fence’ and ‘protrusion’ snow-shrub interactions. To explore the primary drivers of albedo, we constructed a random forest model and found that canopy height and the fractional cover of woody PFTs were as- or more important predictors of winter albedo than topographic features. These findings provide strong evidence for the impacts of local vegetation characteristics on regional surface albedo, highlighting the need for better quantification of snow-shrub interactions to accurately predict the Arctic’s SEB under future environmental change.

Arctic↗
DOE OSTI2025

Relative Contributions of Surface Parcel and Atmospheric Environment to Convective Potential during Interstorm Periods

Convective instability is affected by both surface heat fluxes into near-surface air parcels and the atmospheric profile encountered as these air parcels are lifted aloft. In this study, we investigate the evolution of buoyancy experienced by surface-based parcels, taking interstorm soil moisture drydowns as fundamental time periods. We use profile observations of atmospheric temperature and humidity from ground-based passive remote sensing and in situ observations available at the U.S. Department of Energy Atmospheric Radiation Measurement Southern Great Plains site in Oklahoma, United States, and examine drydown events during the warm seasons from 2017 to 2022. Results reveal new insights on the emergence and growth of convective available potential energy (CAPE) during drydowns. We observe that the peak convective potential appears in the afternoon and grows in the midtroposphere (68% of 66 drydown events), with the largest CAPE values toward the end of the drydown event. We also find that the near-surface parcel contributes more to the evolution of CAPE than the atmospheric environment (86% of drydown events). These findings highlight the importance of surface heat fluxes and moisture availability from surface-based parcels in modulating the evolution of atmospheric conditions favorable for convection, underscoring the interplay between surface processes and atmospheric dynamics in driving convective instability.

Atmosphere-land interaction↗
DOE OSTI2026

Operator-level quantum acceleration of non-logconcave sampling

Sampling from probability distributions of the form 𝝈 ∝ e −𝜷V , where V is a continuous potential, is a fundamental task across physics, chemistry, biology, computer science, and statistics. However, when V is nonconvex, the resulting distribution becomes non-logconcave, and classical methods such as Langevin dynamics often exhibit poor performance. We introduce a quantum algorithm that provably accelerates a broad class of continuous-time sampling dynamics. For Langevin dynamics, our method encodes the target Gibbs measure into the amplitudes of aquantum state, identified as the kernel of a block matrix derived from a factorization of the Witten Laplacian operator. This connection enables Gibbs sampling via singular value thresholding and yields up to a quartic quantum speedup over best-knownclassical Langevin-based methods in the non-logconcave setting. Building on this framework, we further develop the first quantum algorithm that accelerates replica exchange Langevin diffusion, a widely used method for sampling from complex, rugged energy landscapes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Tracking the spatial and temporal links between late Cenozoic extension and magmatism in the Death Valley region (California, USA)

The relationship between late Cenozoic magmatism and extension in the central Basin and Range province (western United States) is complex, necessitating high-precision geochronology to understand its spatiotemporal connections. In the Death Valley region (California), the lack of high-precision U-Pb zircon ages has limited our understanding of the timing of pluton formation and its links to regional extension. We present new high-precision chemical abrasion-isotope dilution-thermal ionization mass spectrometry 206 Pb/ 238 U zircon ages and trace element analyses for eight Death Valley plutons. Our findings reveal three distinct phases of intrusive magmatism: (1) emplacement of shallow rapakivi granites at 13.2 Ma, (2) construction of the mid-crustal Black Mountains intrusive complex at 11.3 Ma, and (3) late emplacement of shallow, compositionally diverse intrusions at 8.2 Ma. A gap in zircon crystallization between 10 Ma and 8.2 Ma coincides with exhumation of the Black Mountains and a transition from sill to dike emplacement. The dominance of rapakivi granites in the Death Valley region, which is rare among Cenozoic granitoids, is likely a result of rapid crustal extension that induces adiabatic decompression. A comparison of the timing of volcanism, plutonism, and tectonic events in Death Valley reveals that intrusive magmatism closely tracks the locus of extension, underscoring the plutonic record as a vital link for understanding regional tectonics and changes in plate boundary dynamics during this period.

58 GEOSCIENCES↗
DOE OSTI2024

ARPA-E Grid Optimization (GO) Competition Challenge 2

The ARPA-E Grid Optimization (GO) Competition Challenge 2, from 2020 to 2021, expanded upon the problem posed in Challenge 1 by adding adjustable transformer tap ratios, phase shifting transformers, switchable shunts, price-responsive demand, ramp rate constrained generators and loads, and fast-start unit commitment. Furthermore, Challenge 2 was a maximization problem while Challenge 1 was a minimization problem. Specifically, the economic surplus, defined as the benefit of serving load minus the cost of generation, is being maximized. It was expected that the objective value of a given solution should be positive, representing economic gain, but negative objectives from poor solutions were possible. The two code submission feature of Challenge 1 was maintained. Additionally, Divisions 3 and 4 within the competition permitted on/off switching of transmission lines (Divisions 1 and 2 did not). After the initial release of the Problem Formulation on 7/20/2020, ARPA-E Director Lane Genatowski announced Challenge 2 on 9/12/2020. The final May 31, 2021, version of the Problem Formulation was 97 pages long with 299 equations. The Challenge proceeded with 2 non-prize Events and 2 prize Events. Teams receiving Challenge 1 FOA awards and prize money were required to use the prize money to fund their Challenge 2 efforts (Georgia Institute of Technology, Global Optimal Technology, Inc., Lawrence Livermore National Laboratory, Lehigh University, Northwestern University, Artelys, Columbia, Pearl Street Technologies, Pennsylvania State University, and University of Colorado Boulder). For more information on the competition and challenge 2 see the "GO Competition Challenge 2 Information" resource below. Challenge 1 and Challenge 3 information can be found in the resources linked below.

ACOPF↗
DOE OSTI2025

Diffusion-mediated passing of molecular species in linear nanopores constrained by orientational alignment

For diffusion-mediated catalytic conversion reactions in materials with narrow linear nanopores, e.g., mesoporous silica MCM-41, a key parameter is the propensity for product species to be able to pass reactant species and thus to efficiently exit the pore. For elongated species, this can require orientational alignment with the pore axis. In this work, we perform benchmark analyses for such solution-phase systems where one of these species is elongated in order to quantify the dependence of this passing propensity, P, on pore diameter and on the rotational diffusion coefficient, Dr, of the elongated species. In particular, we consider the passing of a spherical and an elongated spherocylindrical shaped species in a cylindrical pore in an implicit solvent, where these species cannot overlap. Passing is mediated by diffusive Brownian motion of these species as described by strongly damped Langevin dynamics. We quantify scaling of P for pore width just above the threshold where passing is sterically blocked, and also reveal a significant decrease in P for lower Dr. We also consider the dependence of P on the aspect ratio of the elongated species and obtain an exact result in the limiting regime of large aspect ratio.

Brownian motion↗