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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Moving toward automated µFTIR spectra matching for microplastic identification: addressing false identifications and improving accuracy

Abstract Infrared spectroscopy is a widely used tool for studying microplastics and identifying microparticles. Researchers rely on spectral libraries to differentiate between synthetic and natural materials. Unfortunately, spectral library matching is not perfect, and best practices require researchers to use time consuming, manual peak matching to assess spectral matches. Moving toward automated matching requires increased confidence in the matching process. Using spectra matching software may increase the efficiency of particle identification, however some matching strategies may confuse natural materials such as cotton, silk, and plant matter with common classes of synthetics such as polyesters and polyamides. In this experiment, we prepared 22 pristine sample materials from natural and synthetic sources and measured micro-Fourier transform infrared (µFTIR) spectra in transmission mode for each sample using a Thermo Nicolet iN10 MX instrument. The collected spectra were then input into two spectral library matching systems (Omnic Picta and Open Specy), using a total of five identification routines. Next, we placed a subset of four pristine microplastic materials in a biologically active river system for two weeks to simulate environmental samples. These simulated environmental samples were processed using 10% hydrogen peroxide for 24 h to remove organic contamination and then identified using the strongest performing library. We found that libraries with fewer sample spectra produced lower correlation matches and that using derivative correction greatly reduced the number of inaccuracies in identifying materials as either natural or synthetic. We also found that environmental fouling reduced the correlation value of library matches when compared to pristine particles, however the effect was not consistent across the four materials tested. Overall, we found that the accuracy of automated library matching in the tested systems and processing routines varied from 64.1 to 98.0% for distinguishing between natural and synthetic materials, and that a high Hit Quality Index (HQI) did not always correlate with accuracy. These results are important for the microplastic field, demonstrating a need to rigorously test spectral libraries and processing routines with known materials to ensure identification accuracy.

Kozloski, Rachel↗
DOE OSTI2024

Utah FORGE: Fiber Optic Cumulative Strain Change and Strain Change Rate Data From Well 16A Stimulation at Well 16B

This dataset includes Rayleigh Frequency Shift (RFS) Distributed Strain Sensing (DSS) cumulative strain change and change rate data. The data was acquired during the stimulation of Utah FORGE Well 16A(78)-32 in April 2024 via fiber installed in Well 16B(78)-32. The fiber optic data was acquired using Neubrex SR7000 RFS DSS Distributed Strain sensing instruments and is saved here in the format of HDF5 files (.h5 extension). The spatial sampling on the full wellbore profiles is 0.20 centimeters. The data is the far field strain change response from a baseline profile made down the 16B well on April 3, 2024, so each strain value represents the strain change or strain change rate at each depth relative to the baseline reference profile. The data arrays for each type share the same dimensions (number of channels and time stamps).

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Soil carbon, nitrogen, and ice content data (2014-2018) at Happy Valley and Sagwon Hills in Northern Alaska, United States

This dataset contains three data files from soil data collected by sampling soil cores and pits across a toposequence on two hillslopes in permafrost affected soils in Northern Alaska, USA. Soil cores and profiles were excavated to 3m or until auger refusal. Samples were collected by genetic soil horizons for laboratory analysis and organized into complete soil profiles ordered depth. Soil carbon, nitrogen, and ice stocks (stocks_by_core.csv) were calculated from the core dataset . Data for mean values by depth increments (20,50,100,150,200 cm) of total soc, total nitrogen, bulk density, and ice content were determined and made available in this dataset (soc-tn-bd-ice-slab_tables.csv). Stocks by site are included in a separate file (stocks_by_site.csv). Each of these three files also has an associated data dictionary file (stocks_by_core_dd.csv, soc-tn-bd-ice-slab_tables_dd.csv, stocks_by_site_dd.csv). Finally, an FLMD file is also included (FLMD_Happy_Valley_Sagwon.csv).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Comparative Study of Deep Learning Models for Fracture and Pore Space Segmentation in Synthetic Fractured Digital Rocks

This study focuses on the comparative study of deep learning (DL) models for pore space and discrete fracture networks (DFNs) segmentation in synthetic fractured digital rocks, specifically targeting low-permeability rock formations, such as shale and tight sandstones. Accurate characterization of pore space and DFNs is critical for subsequent property analysis and fluid flow modeling. Four DL models, SegNet, U-Net, U-Net-wide, and nested U-Net (i.e., U-Net++), were trained, validated, and tested using synthetic datasets, including input and label image pairs with varying properties. The model performance was assessed regarding pixel-wise metrics, including the F1 score and pixel-wise difference maps. In addition, the physics-based metrics were considered for further analysis, including sample porosity and absolute permeability. Particularly, We first simulated the permeability of porous media containing only pore space and then simulated the permeability of porous media with DFNs added. The difference between these two values is used to quantify the connectivity of segmented DFNs, which is an important parameter for low-permeability rocks. The pixel-wise metrics showed that the nested U-Net model outperformed the rest of the DL models in pore space and DFNs segmentation, with the SegNet model exhibiting the second-best performance. Particularly, nested U-Net enhanced segmentation accuracy for challenging boundary pixels affected by partial volume effects. The U-Net-wide model achieved improved accuracy compared to the U-Net model, which indicated the influence of parameter numbers. Similarly, nested U-Net has the closest match to the ground truth of physics-based metrics, including the porosity of pore space and DFNs, and the permeability difference quantifying the connectivity of DFNs. The findings highlight the effectiveness of DL models, especially the U-Net++ model with nested architecture and redesigned skip connections, in accurately segmenting pore spaces and DFNs, which are crucial for pore-scale fluid flow and transport simulation in low-permeability rocks.

Wang, Hongsheng↗
DOE OSTI2023

Evaluation of a Sulfate Solubility Limit Greater Than 0.65 Weight Percent in Sludge Batch 10 Glasses

Previous laboratory-scale crucible testing with batch chemicals confirmed that the sulfate (SO 4 2- ) limit for Sludge Batch 10 (SB10) was 0.65 weight percent (wt.%) in glass. This limit signifies that 0.65 wt.% SO 4 2- can be retained in the glass without the formation of a sulfate phase. The Defense Waste Processing Facility imposes this constraint in the Material Tracking Program. Based on preliminary calculations to support the Material Tracking Program, it was anticipated that transfer volumes of the monosodium titanate/sludge solids (MST/SS) stream from the Salt Waste Processing Facility (SWPF) may need to be reduced to maintain projected sulfate concentrations below 0.65 wt.% in glass. Savannah River Mission Completion requested that the Savannah River National Laboratory perform additional sulfate testing to determine whether a sulfate solubility limit greater than 0.65 wt.% is feasible for SB10, which could allow for higher transfer volumes of the MST/SS stream. This report documents the results of the testing at higher sulfate concentrations for the glass composition region defined by the most recent SB10 projection (November 2022) and Frits 473 and 625. Frit 473 was recommended for SB10 and Frit 625 was used during SB9 processing and the SB9 to SB10 transition. A total of twenty-one glass compositions were developed based on the expected compositional variables, which include sludge-only (SO) and coupled processing with the SWPF, waste loading (WL), and frit composition. The target sulfate concentrations were varied from 0.65-0.85 wt.% at 32 and 40% WL. Each glass was prepared from reagent grade chemicals and melted at 1150 °C. Visual observations were used to confirm the presence of a sulfate salt phase on the cooled glass surfaces. Representative samples of each glass were submitted for chemical composition analysis by inductively coupled plasma-optical emission spectroscopy and Cs analysis by inductively coupled plasma-mass spectrometry. Overall the majority of mean measured values are consistent with the target values for each major oxide of interest with less than 5% error. The percent errors for the measured SO 4 2- concentrations are generally less than 10%, which is comparable with previous sulfate solubility study measurements and acceptable. Only the SO glasses based on Frit 625 formed a sulfate phase at a 0.80 wt.% SO 4 2- target concentration at both 32 and 40% WL. The remainder of the glasses did not form a sulfate layer. Due to the formation of the sulfate phase, the limit is conservatively set at 0.70 wt.% based on the measured sulfate concentrations of 0.71 wt.% and 0.75 wt.% for these two glasses. None of the SO or coupled operation glasses based on Frit 473 formed a sulfate salt phase, which supports a sulfate limit of 0.80 wt.%. The following SO 4 2- concentration limits are recommended during SO and coupled SB10 processing: (1) 0.70 wt.% during processing with Frit 625, and (2) 0.80 wt.% during processing with Frit 473.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

The ARM Precipitation Best Estimate (PrecipBE) Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s Precipitation Best-Estimate (PrecipBE) Value-Added Product integrates multiple precipitation datastreams, accounting for data quality and instrument limitations, to deliver comprehensive per-precipitation event properties alongside ancillary ARM data set data. PrecipBE bundles all valid surface rainfall samples into artificial intelligence (AI)-ready tabular and time-series formats, reporting bundle means and uncertainty ranges. This per-event structure provides an insightful and easy-to-use resource for researchers analyzing precipitation characteristics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Constraining High-energy Neutrino Emission from Supernovae with IceCube

Core-collapse supernovae are a promising potential high-energy neutrino source class. We test for correlation between seven years of IceCube neutrino data and a catalog containing more than 1000 core-collapse supernovae of types IIn and IIP and a sample of stripped-envelope supernovae. We search both for neutrino emission from individual supernovae as well as for combined emission from the whole supernova sample, through a stacking analysis. No significant spatial or temporal correlation of neutrinos with the cataloged supernovae was found. All scenarios were tested against the background expectation and together yield an overall p-value of 93%; therefore, they show consistency with the background only. The derived upper limits on the total energy emitted in neutrinos are 1.7 × 10 48 erg for stripped-envelope supernovae, 2.8 × 10 48 erg for type IIP, and 1.3 × 10 49 erg for type IIn SNe, the latter disfavoring models with optimistic assumptions for neutrino production in interacting supernovae. We conclude that stripped-envelope supernovae and supernovae of type IIn do not contribute more than 14.6% and 33.9%, respectively, to the diffuse neutrino flux in the energy range of about [ 10 3 –10 5 ] GeV, assuming that the neutrino energy spectrum follows a power-law with an index of –2.5. Under the same assumption, we can only constrain the contribution of type IIP SNe to no more than 59.9%. Thus, core-collapse supernovae of types IIn and stripped-envelope supernovae can both be ruled out as the dominant source of the diffuse neutrino flux under the given assumptions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A global gridded dataset for cloud vertical structure from combined CloudSat and CALIPSO observations

Abstract. The vertical structure of clouds has a profound effect on the global energy budget, the global circulation, and the atmospheric hydrological cycle. The CloudSat and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) missions have taken complementary, colocated observations of cloud vertical structure for over a decade. However, no globally gridded dataset is available to the public for the full length of this unique combined data record. Here we present the 3S-GEOPROF-COMB product (Bertrand et al. 2023, https://doi.org/10.5281/zenodo.8057791), a globally gridded (level 3S) community data product summarizing geometrical profiles (GEOPROF) of hydrometeor occurrence from combined (COMB) CloudSat and CALIPSO data. Our product is calculated from the latest release (R05) of per-orbit (level-2) combined cloud mask profiles. We process a set of cloud cover, vertical cloud fraction, and sampling variables at 2.5, 5, and 10° spatial resolutions and monthly and seasonal temporal resolutions. We address the 2011 reduction in CloudSat data collection with Daylight-Only Operations (DO-Op) mode by subsampling pre-2011 data to mimic DO-Op collection patterns, thereby allowing users to evaluate the impact of the reduced sampling on their analyses. We evaluate our data product against CloudSat-only and CALIPSO-only global-gridded data products as well as four comparable surface-based sites, underscoring the added value of the combined product. Interest in the product is anticipated for the study of cloud processes, cloud–climate interactions, and as a candidate baseline climate data record for comparison to follow-up satellite missions, among other uses.

Bertrand, Leah (ORCID:0009000001607558)↗
DOE OSTI2025

CCN Measurements at Urban Site during CoURAGE

Cloud condensation nuclei (CCN) measurements were collected during CoURAGE from March - June 2025 at the BSEC urban atmospheric chemistry supersite (39.32057 N, 76.6246 W). CCN number concentrations (# cm-3) were obtained at a frequency of 1 second using a cloud condensation nuclei counter (CCN-100, Droplet Measurement Technologies). The CCN counter was operated in stepping mode, measuring CCN over a range of supersaturations from 0.2 to 1.0%. The settings of the instrument were set such that the supersaturation increased in increments of 0.2% up to the maximum supersaturation, and then decreased in increments of 0.2% down to the minimum supersaturation in a repeating cycle. The supersaturation of the instrument was calibrated weekly using ammonium sulfate. The weekly calibrated supersaturation values have been applied to the data. Data during transitions between supersaturation values were removed and replaced with a value of -999. Transitions are defined as the first 210 seconds after a new supersaturation value to ensure the instrument has stabilized following a change in supersaturation. Data were also flagged with a value of -999 if there were concerns with the function of the instrument, specifically the presence of alarm codes, fogging of the optical particle counter (1st stage monitor > 0.4 V), or a sheath to sample flow ratio outside the expected range (< 9 or > 11).

CCN number density↗
DOE OSTI2021

Calibration-Free Quantitative Analysis of Lithium-Ion Battery (LiB) Electrode Materials Using Laser-Induced Breakdown Spectroscopy (LIBS)

Recent years have seen a surge in the demand for high-performance battery electrode materials for automotive and various electronic device applications. Improving battery performance requires precise knowledge of the structure–composition properties of active electrode materials. To this effect, quantitative and precise estimation of the composition of advanced electrode materials, containing trace amounts of dopants, provide immense value toward developing next-generation high-capacity battery materials. Herein, we demonstrate the application of calibration-free laser-induced breakdown spectroscopy (LIBS) as a powerful analytical tool for rapid and reliable quantitative spectrochemical characterizations of layered Li metal oxide cathodes containing Mo and Cr dopants (<5 atom %). Specifically, we employ the LIBS using an internal calibration methodology to establish the quantitative elemental ratios of major (Ni, Mn, Co) and trace dopant (Cr, Mo) transition metals to bulk Li contents in diverse cathode material samples such as LiNi 0.5 Mn 0.5 O 2 (NM-50/50), LiNi 0.33 Mn 0.33 Co 0.33 O 2 (NMC), LiNi 0.317 Mn 0.317 Co 0.317 Cr 0.05 O 2 (Cr-doped NMC), and LiNi 0.5– x /2 Mn 0.5– x /2 Mo x O 2 ( x = 0.03, 0.04, 0.05) (Mo-doped NM-50/50) that were synthesized via sol–gel routes. The LIBS-estimated elemental compositions are in good agreement with the nominal stoichiometric values. Furthermore, ex situ LIBS characterizations presented here pave the path for future high-efficacy application of calibration-free quantitative LIBS for rapid in situ analyses of elemental composition changes in battery electrode materials under operation that need not resort to off-site analytical techniques requiring cumbersome sample preparations and/or external standards.

25 ENERGY STORAGE↗
DOE OSTI2022

FLASH pilot survey: detections of associated 21 cm H i absorption in GAMA galaxies at 0.42 < z < 1.00

ABSTRACT We present the results of a search for associated 21 cm H i absorption at redshift 0.42 < z < 1.00 in radio-loud galaxies from three Galaxy And Mass Assembly (GAMA) survey fields. These observations were carried out as part of a pilot survey for the Australian SKA Pathfinder (ASKAP) First Large Absorption Survey in H i (FLASH). From a sample of 326 radio sources with 855.5 MHz peak flux density above 10 mJy, we detected two associated H i absorption systems, in SDSS J090331+010847 at z = 0.522 and SDSS J113622+004852 at z = 0.563. Both galaxies are massive (stellar mass $\gt 10^{11}\, \mathrm{M}_\odot$) and have optical spectra characteristic of luminous red galaxies, though spectral energy distribution fitting implies that SDSS J113622+004852 contains a dust-obscured starburst with star formation rate ∼69 M⊙ yr−1. The H i absorption lines have a high optical depth, with τpk of 1.77 ± 0.16 for SDSS J090331+010847 (the highest value for any z > 0.1 associated system found to date) and 0.14 ± 0.01 for SDSS J113622+004852. In the redshift range probed by our ASKAP observations, the detection rate for associated H i absorption lines (with τpk > 0.1 and at least 3σ significance) is $2.9_{-2.6}^{+9.7}$ per cent. Although the current sample is small, this rate is consistent with a trend seen in other studies for a lower detection rate of associated 21 cm H i absorption systems at higher redshift. We also searched for OH absorption lines at 0.67 < z < 1.34, but no detection was made in the 145 radio sources searched.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

First cosmology results using type Ia supernovae from the Dark Energy Survey: the effect of host galaxy properties on supernova luminosity

ABSTRACT We present improved photometric measurements for the host galaxies of 206 spectroscopically confirmed type Ia supernovae discovered by the Dark Energy Survey Supernova Program (DES-SN) and used in the first DES-SN cosmological analysis. For the DES-SN sample, when considering a 5D (z, x1, c, α, β) bias correction, we find evidence of a Hubble residual ‘mass step’, where SNe Ia in high-mass galaxies (>1010M⊙) are intrinsically more luminous (after correction) than their low-mass counterparts by $\gamma =0.040\pm 0.019$ mag. This value is larger by 0.031 mag than the value found in the first DES-SN cosmological analysis. This difference is due to a combination of updated photometric measurements and improved star formation histories and is not from host-galaxy misidentification. When using a 1D (redshift-only) bias correction the inferred mass step is larger, with $\gamma =0.066\pm 0.020$ mag. The 1D−5D γ difference for DES-SN is $0.026\pm 0.009$ mag. We show that this difference is due to a strong correlation between host galaxy stellar mass and the x1 component of the 5D distance-bias correction. Including an intrinsic correlation between the observed properties of SNe Ia, stretch and colour, and stellar mass in simulated SN Ia samples, we show that a 5D fit recovers γ with −9 mmag bias compared to a +2 mmag bias for a 1D fit. This difference can explain part of the discrepancy seen in the data. Improvements in modelling correlations between galaxy properties and SN is necessary to ensure unbiased precision estimates of the dark energy equation of state as we enter the era of LSST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Characterization of ambient polychlorinated biphenyl background conditions in surface waters of the Pajarito Plateau, New Mexico

Abstract This study presents the development of polychlorinated biphenyl (PCB) background threshold values (BTVs) that statistically characterize ambient background conditions for surface waters in undeveloped and developed landscapes of the Pajarito Plateau in the Rio Grande Basin of New Mexico. Between 2009 and 2018, surface water data were collected at 45 locations under a variety of flow conditions and regimes. A total of 163 samples were collected, with roughly 1/3 of samples and locations being in undeveloped areas (n = 53 from 17 locations), and the remainder being in developed areas (n = 110 from 28 locations). While there are areas on the Pajarito Plateau where PCB point sources are known or likely to have contributed to PCBs in soils, PCB BTVs calculated for undeveloped portions of watersheds (upstream of areas where PCB point sources are known or likely to have contributed to PCBs in soils, and therefore not affected by PCB sources within the watershed) are well above New Mexico's human health organism-only (HH-OO) water quality criterion (0.64 ng/L). Background threshold values are even higher in developed areas upstream of managed soil sites, suggesting that in developed areas, both diffuse ambient PCB sources (e.g., atmospheric deposition) and localized urban sources (e.g., building materials, paints, and electrical equipment) contribute to PCBs in those watersheds. These findings indicate that New Mexico's current HH-OO water quality criterion for PCBs cannot practicably be met due to ambient conditions. It is also impracticable to meet the US Environmental Protection Agency (EPA) criterion continuous concentration (CCC) of 14 ng/L in developed background areas, where the BTV is approximately 1.5 times the CCC. Integr Environ Assess Manag 2023;19:1307–1319. © 2022 SETAC

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Uncertainty quantification in elastic constants of SiC f /SiC m tubular composites using global sensitivity analysis

Silicon carbide fiber and silicon carbide matrix (SiC f /SiC m ) tubes produced through the chemical vapor infiltration process have become a candidate cladding material in nuclear applications. The performance of this composite is influenced by many variables such as braiding angle, porosity, material properties, etc., which vary over a range of values due to the inherent fluctuations in the manufacturing process. In this study, the variability in elastic constants of SiC f /SiC m composite has been quantified through multiscale finite element (FE) simulations, variable screening, and high-fidelity surrogate modeling. The key variables dominantly affecting the elastic constants of SiC f /SiC m tubes were identified using global sensitivity analysis. A surrogate to the high-fidelity FE-based model was used in Monte Carlo simulations to generate a hundred thousand samples from which the uncertainty in elastic constants was assessed. It turned out that the coefficient of variation was less than 10%.

Materials Science↗
DOE OSTI2022

Dynamic stability of a crude oil/brine interface: Effect of anion type

The chemical composition of the aqueous phase plays an essential role in water-based enhanced-oil recovery processes. The aqueous phase ionic profile affects the snap-off response of a crude oil-brine system by linking it to the brine-crude oil interfacial rheology. In this work, we focus on the effect of the anion on the snap-off response. To this end, a sample of crude oil from the Minnelusa Sandstone formation in Wyoming was selected, and several aqueous solutions were prepared with salts containing sodium cation and different anions (chlorides, sulfates, and phosphates) at two ionic strength values, 0.6 M and 6 mM, as cases of high- and low-salinity water. Interfacial tension, interfacial viscoelasticity and interface stability were analyzed as functions of aging time using pendant drop, dilatational rheology, and liquid bridge techniques, respectively. Here the results show that solutions with higher ionic strength led to the formation of more rigid interfaces, i.e. higher elastic modulus, and faster formation kinetics. In the low-salinity regime, solutions with polyvalent anions produce more viscoelastic interfaces at faster rates than solutions with monovalent anions. Finally, an excellent correlation (R 2 greater than 0.97) between the relative stability of the interfacial film, predicted in liquid bridge tests, and the ratio of interfacial tension and interfacial elastic modulus was found.

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

Characterization of high thermal conductivity fuel surrogates before and after ion irradiation

High thermal conductivity nuclear fuels offer important potential advantages over traditional oxide-based fuels such as higher burnup, reduction in fission gas release, and better overall safety of the system. One proposed approach to high thermal conductivity fuels utilizes high thermal conductivity nonfissile additives with UO 2 fuel to lower the fuel operating temperature and thereby take advantage of the highly favorable radiation resistance of UO 2 at lower operating temperatures. However, differential swelling in the matrix and high conductivity additive phases during high dose irradiation could lead to internal cracking and poor performance. In the current study, ceria (CeO 2 ) and zirconia (ZrO 2 ) surrogate matrices were used to model UO2 behavior. Additives of 10 vol. % Al 2 O 3 or SiC in the form of short fibers or platelets were used for the high conductivity second phase. The nuclear fuel surrogates were sintered to achieve densities greater than 93% of the ideal values. Scanning electron microscopy (SEM) imaging and X-ray diffraction confirmed the uniform distribution of the second phase and that no intermetallic second phase was formed during sintering. The thermal conductivity of the sintered samples was measured from 50 °C to 900 °C and confirmed the desirable increase compared to pure CeO 2 /ZrO 2 pellets. Samples were irradiated with 20 MeV Ni 6+ ions at midrange doses ranging from 1 to 15 displacements per atom (dpa) and temperatures from 300 °C to 700 °C. Post irradiation characterization revealed a good stability of the samples at low to medium doses with matrix lattice parameter swelling of < 0.14 % but showed a significant microstructural deterioration and decrease of the mechanical properties at 15 dpa.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

X-ray diffraction characterization of magnetostriction in Terfenol-D

The magnetostrictive response of a Terfenol-D pellet was measured via a laboratory-based X-ray diffractometer. X-ray diffraction patterns were collected from the pellet sample with and without the presence of an applied magnetic field (~30 mT) generated by placing a large magnet under the pellet. A standard reference material, Silicon 640c, was employed as an internal standard. Magnetostriction values of 323 and 227 ppm Δl/l were determined for the (104) and (110) indexed peaks, respectively, assuming a rhombohedral structure for Terfenol-D. A threshold noise level value of ~20 to 30 ppm Δl/l was suggested based on before/after measurements in the absence of the applied field. No clear evidence of domain wall rotation was detected via changes in relative intensities of diffraction peaks in the presence of the applied magnetic field.

Magnetostriction↗
DOE OSTI2025

Nonunitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation

Accurately describing strongly correlated systems with affordable quantum resources remains a central challenge for quantum chemistry applications on near and intermediate term quantum computers. The localized active space self-consistent field (LASSCF) approximates the complete active space self-consistent field (CASSCF) by generating active space-based wave functions within specific fragments while treating interfragment correlation with mean-field approach, hence is computationally less expensive. Hardware-efficient ansatzes (HEA) offer affordable and shallower circuits, yet they often fail to capture the necessary correlation. Previously, Jastrow-factor-inspired nonunitary qubit operators were proposed to use with HEA for variational quantum eigensolver (VQE) calculations (so-called nuVQE), as they do not increase circuit depths and recover correlation beyond the mean-field level for Hartree–Fock initial states. Here, in this study, we explore running nuVQE with LASSCF as the initial state. The method, named LAS-nuVQE, is shown to recover interfragment correlations, reach chemical accuracy with a small number of gates (<70) in both H 4 and square cyclobutadiene (C 4 H 4 ), and produces more accurate energetics than its HEA counterparts at all circuit depths. To further address the inherent symmetry-breaking in HEA, we implemented spin-constrained LAS-nuVQE to extend the capabilities of HEA further and show spin-pure results for square cyclobutadiene. We also mitigate the increased measurement overhead of nuVQE via Pauli grouping and shot-frugal sampling, reducing measurement costs by up to 2 orders of magnitude compared to ungrouped operator, and show that one can achieve better accuracy with a small number of shots (10 3–4 ) per one expectation value calculation compared to noiseless simulations with one or two orders of magnitude more shots. Finally, wall clock time estimates show that, with our measurement mitigation protocols, nuVQE becomes a cheaper and more accurate alternative than vanilla VQE with HEA. Taken together, these developments illustrate a practical pathway toward performing multireference chemical simulations with accuracy and affordable resources on today’s quantum hardware, achieving both accuracy and affordability in challenging correlated systems.

Wang, Qiaohong [Univ. of Chicago, IL (United State↗