Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “random sampling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 793 records · Page 44

GenMod: A generative modeling approach for spectral representation of PDEs with random inputs

Here, we propose a method for quantifying uncertainty in high-dimensional PDE systems with random parameters, where the number of solution evaluations is small. Parametric PDE solutions are often approximated using a spectral decomposition based on polynomial chaos expansions. For the class of systems we consider (i.e., high dimensional with limited solution evaluations) the coefficients are given by an underdetermined linear system in a regression formulation. This implies additional assumptions, such as sparsity of the coefficient vector, are needed to approximate the solution. Here, we present an approach where we assume the coefficients are close to the range of a generative model that maps from a low to a high dimensional space of coefficients. Our approach is inspired be recent work examining how generative models can be used for compressed sensing in systems with random Gaussian measurement matrices. Using results from PDE theory on coefficient decay rates, we construct an explicit generative model that predicts the polynomial chaos coefficient magnitudes. The algorithm we developed to find the coefficients, which we call GenMod, is composed of two main steps. First, we predict the coefficient signs using Orthogonal Matching Pursuit. Then, we assume the coefficients are within a sparse deviation from the range of a sign-adjusted generative model. This allows us to find the coefficients by solving a nonconvex optimization problem, over the input space of the generative model and the space of sparse vectors. We obtain theoretical recovery results for a Lipschitz continuous generative model and for a more specific generative model, based on coefficient decay rate bounds. We examine three high-dimensional problems and show that, for all three examples, the generative model approach outperforms sparsity promoting methods at small sample sizes.

97 MATHEMATICS AND COMPUTING↗

Measured indoor PM2.5, black carbon, and oxidative potential before and after replacing gas with induction cooking in asthmatic households

Cooking is a major source of fine particulate matter (PM) in homes and evidence to date is inconclusive about the impact of cooking fuel on measures of residential PM exposure. The Cooking Energy and Ventilation Impacts on Children's Asthma (CEVICA) study measured cooking frequency, range hood use, indoor air quality (IAQ) and respiratory health indicators of children with asthma living in homes with gas stoves in California's San Joaquin Valley. Intensive measurements occurred over three 2-week intensive periods: at baseline and at the end of two consecutive 3-month study phases. Participants were randomly assigned to have their gas stoves replaced with electric induction at the start of Phase 1 or Phase 2. As part of the IAQ assessment, we collected particulate matter on Teflon filters using ultrasonic personal air samplers (UPAS). The filters were analyzed to quantify time-integrated PM 2.5 mass concentration, black carbon (BC) oxidative potential (OP). OP was measured using the SLF-OH assay, an acellular chemical assay that quantifies production of OH radicals in simulated lung fluid (SLF). Across all comparisons, PM 2.5 mass tended to be higher during gas cooking than induction electric cooking, although only one transition (Baseline to Phase 1) was statistically discernible at p<0.05. BC and mass-normalized OP showed no measurable differences across stove types or across phases. These preliminary findings suggest that stove fuel alone may not be the dominant determinant of indoor PM 2.5 concentrations in this sample, as previous studies have reported that indoor PM 2.5 during cooking can also be influenced by factors such as cooking practices, food and oil type, kitchen ventilation, and outdoor infiltration.

Lin, Zhuoying↗

Dissecting the dominant hot spring microbial populations based on community-wide sampling at single-cell genomic resolution

With advances in DNA sequencing and miniaturized molecular biology workflows, rapid and affordable sequencing of single-cell genomes has become a reality. Compared to 16S rRNA gene surveys and shotgun metagenomics, large-scale application of single-cell genomics to whole microbial communities provides an integrated snapshot of community composition and function, directly links mobile elements to their hosts, and enables analysis of population heterogeneity of the dominant community members. To that end, we sequenced nearly 500 single-cell genomes from a low diversity hot spring sediment sample from Dewar Creek, British Columbia, and compared this approach to 16S rRNA gene amplicon and shotgun metagenomics applied to the same sample. We found that the broad taxonomic profiles were similar across the three sequencing approaches, though several lineages were missing from the 16S rRNA gene amplicon dataset, likely the result of primer mismatches. At the functional level, we detected a large array of mobile genetic elements present in the single-cell genomes but absent from the corresponding same species metagenome-assembled genomes. Moreover, we performed a single-cell population genomic analysis of the three most abundant community members, revealing differences in population structure based on mutation and recombination profiles. While the average pairwise nucleotide identities were similar across the dominant species-level lineages, we observed differences in the extent of recombination between these dominant populations. Most intriguingly, the creek's Hydrogenobacter sp. population appeared to be so recombinogenic that it more closely resembled a sexual species than a clonally evolving microbe. Together, this work demonstrates that a randomized single-cell approach can be useful for the exploration of previously uncultivated microbes from community composition to population structure.

59 BASIC BIOLOGICAL SCIENCES↗

New Apparatus for Neutron Capture Measurements on Extra Small Radioactive Samples: The DICER Instrument at LANSCE

We report the neutron capture cross section, the probability per unit area a neutron is absorbed by a nucleus followed by the emission of gamma ray(s), is an important quantity in several fields such as astrophysics, nuclear criticality safety, radiochemical diagnostics, nuclear medicine, nuclear forensics and nuclear security. Accurate knowledge of how neutrons interact with matter is a crucial component to understand physical processes in depth. A great example is the understanding of how our universe was created, a quest that requires accurate modeling in which neutron capture cross sections are a key ingredient

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Application of Markov Chain Monte Carlo Methods for Uncertainty Quantification in Inverse Transport Problems

Determination of the components of a radioactive source/shield system using the system’s radiation signature is of great importance in homeland security, material safeguards, and waste management. Although significant progress has been made toward solving this inverse transport problem in recent years, work remains to be done to quantify the uncertainty in reconstructed results. In this article we apply two Markov chain Monte Carlo (MCMC) approaches, the delayed rejection adaptive metropolis (DRAM) and differential evolution adaptive metropolis (DREAM) methods, to solve inverse problems and quantify uncertainty. The DRAM method uses delayed rejection combined with global adaptation of the proposal covariance matrix. Furthermore, the DREAM method hybridizes MCMC sampling with the differential evolution (DE) algorithm. In numerical test cases, the DRAM and DREAM methods are shown to be superior to a first-order inverse Hessian approach for problems with noisy data and multiple unknown quantities, with DREAM converging to the posterior distribution more quickly than DRAM. The DREAM and DRAM results indicate that a full posterior distribution is required to quantify uncertainty in many inverse transport problems.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Optimization of anionic conductivity through the coexistence of ionomer cluster and backbone-backbone morphologies in anion exchange membranes

Random copolymers of poly(4-vinylpyridine) and polyisoprene were synthesized, and subsequently quaternized with 1-alkylbromides. The number of carbons on the pendant side-chain of the resultant comb-shaped polymer, n, ranged from 2-8. The comb-shaped polymers were crosslinked employing thiol-ene chemistry to give mechanically robust ion conducting membranes. Analysis by wide and medium-angle X-ray scattering show three morphology regimes that are dependent on the number of carbons on the pendant side-chains. When n = 2, ionomer cluster morphology was dominant, when n = 8 backbone-backbone morphology was dominant, and when n = 3-6, the membrane showed a coexistence of both ionomer cluster and backbone-backbone morphologies. Evaluation of the water uptake of the membranes showed a maximum water uptake per cation of 9.5 when n = 5 at 95% relative humidity (RH) and 60 degrees C. Finally, conductivity of the samples characterized by electrochemical impedance spectroscopy showed bromide conductivity as high as 110 mS/cm when n = 3 at 95% RH and 90 degrees C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Compressive strain turns 𝑠 ± - into 𝑑-wave pairing in a one-unit-cell La 3 ⁢Ni 2 ⁢O 7 thin film via substrate-induced hole doping

Motivated by recent reports of ambient-pressure superconductivity in La 3 ⁢Ni 2⁢ O 7 films grown on LaSrAlO 4 , we investigate the superconducting instability in a one-unit-cell (1UC) thin film using ab initio and random-phase approximation techniques. Compared to the high-pressure bulk system, the ratio of interlayer 𝑑 3⁢𝑧 2 −𝑟 2 hopping to intralayer 𝑑 𝑥 2 −𝑦 2 hopping is suppressed in the 1UC thin film, and the crystal-field splitting of the 𝑒 𝑔 orbitals is increased. Here, our calculation indicates that spin-fluctuation-driven pairing correlations are weak for the stoichiometric case at ambient pressure, but increase significantly under hole doping. The leading pairing symmetry is also found to change by hole doping. Specifically, we obtain a leading 𝑑 𝑥 2 −𝑦 2 pairing state at moderate hole doping, followed by a 𝑑 𝑥⁢𝑦 state at higher doping. These states are driven by intraband spin-fluctuation scattering within the 𝛾 hole pocket centered around the 𝑀 point, and arise primarily from states in the Ni layer farther from the substrate. These results strongly suggest that the thin-film superconducting samples are hole-doped and that pairing in this system predominantly arises in the layer, as opposed to the interlayer pairing in the pressurized bulk system.

Zhang, Yang [Oak Ridge National Laboratory (ORNL),↗

Adaptive estimation of quantum observables

The accurate estimation of quantum observables is a critical task in science. With progress on the hardware, measuring a quantum system will become increasingly demanding, particularly for variational protocols that require extensive sampling. Here, we introduce a measurement scheme that adaptively modifies the estimator based on previously obtained data. Our algorithm, which we call AEQuO, continuously monitors both the estimated average and the associated error of the considered observable, and determines the next measurement step based on this information. We allow both for overlap and non-bitwise commutation relations in the subsets of Pauli operators that are simultaneously probed, thereby maximizing the amount of gathered information. AEQuO comes in two variants: a greedy bucket-filling algorithm with good performance for small problem instances, and a machine learning-based algorithm with more favorable scaling for larger instances. The measurement configuration determined by these subroutines is further post-processed in order to lower the error on the estimator. We test our protocol on chemistry Hamiltonians, for which AEQuO provides error estimates that improve on all state-of-the-art methods based on various grouping techniques or randomized measurements, thus greatly lowering the toll of measurements in current and future quantum applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

High-fidelity retrieval from instantaneous line-of-sight returns of nacelle-mounted lidar including supervised machine learning

Abstract. Wind turbine applications that leverage nacelle-mounted Doppler lidar are hampered by several sources of uncertainty in the lidar measurement, affecting both bias and random errors. Two problems encountered especially for nacelle-mounted lidar are solid interference due to intersection of the line of sight with solid objects behind, within, or in front of the measurement volume and spectral noise due primarily to limited photon capture. These two uncertainties, especially that due to solid interference, can be reduced with high-fidelity retrieval techniques (i.e., including both quality assurance/quality control and subsequent parameter estimation). Our work compares three such techniques, including conventional thresholding, advanced filtering, and a novel application of supervised machine learning with ensemble neural networks, based on their ability to reduce uncertainty introduced by the two observed nonideal spectral features while keeping data availability high. The approach leverages data from a field experiment involving a continuous-wave (CW) SpinnerLidar from the Technical University of Denmark (DTU) that provided scans of a wide range of flows both unwaked and waked by a field turbine. Independent measurements from an adjacent meteorological tower within the sampling volume permit experimental validation of the instantaneous velocity uncertainty remaining after retrieval that stems from solid interference and strong spectral noise, which is a validation that has not been performed previously. All three methods perform similarly for non-interfered returns, but the advanced filtering and machine learning techniques perform better when solid interference is present, which allows them to produce overall standard deviations of error between 0.2 and 0.3 m s−1, or a 1 %–22 % improvement versus the conventional thresholding technique, over the rotor height for the unwaked cases. Between the two improved techniques, the advanced filtering produces 3.5 % higher overall data availability, while the machine learning offers a faster runtime (i.e., ∼ 1 s to evaluate) that is therefore more commensurate with the requirements of real-time turbine control. The retrieval techniques are described in terms of application to CW lidar, though they are also relevant to pulsed lidar. Previous work by the authors (Brown and Herges, 2020) explored a novel attempt to quantify uncertainty in the output of a high-fidelity lidar retrieval technique using simulated lidar returns; this article provides true uncertainty quantification versus independent measurement and does so for three techniques rather than one.

47 OTHER INSTRUMENTATION↗

Pharmacoepidemiology, Machine Learning and COVID-19: An intent-to-treat analysis of hydroxychloroquine, with or without azithromycin, and COVID-19 outcomes amongst hospitalized US Veterans

Hydroxychloroquine (HCQ) was proposed as an early therapy for coronavirus disease 2019 (COVID-19) after in vitro studies indicated possible benefit. Previous in vivo observational studies have presented conflicting results, though recent randomized clinical trials have reported no benefit from HCQ amongst hospitalized COVID-19 patients. In this work, we examined the effects of HCQ alone, and in combination with azithromycin, in a hospitalized COVID-19 positive, United States (US) Veteran population using a propensity score adjusted survival analysis with imputation of missing data. From March 1, 2020 through April 30, 2020, 64,055 US Veterans were tested for COVID-19 based on Veteran Affairs Healthcare Administration electronic health record data. Of the 7,193 positive cases, 2,809 were hospitalized, and 657 individuals were prescribed HCQ within the first 48-hours of hospitalization for the treatment of COVID-19. There was no apparent benefit associated with HCQ receipt, alone or in combination with azithromycin, and an increased risk of intubation when used in combination with azithromycin [Hazard Ratio (95% Confidence Interval): 1.55 (1.07, 2.24)]. In conclusion, we assessed the effectiveness of HCQ with or without azithromycin in treating patients hospitalized with COVID-19 using a national sample of the US Veteran population. Using rigorous study design and analytic methods to reduce confounding and bias, we found no evidence of a survival benefit from the administration of HCQ.

60 APPLIED LIFE SCIENCES↗

A novel statistical methodology for quantifying the spatial arrangements of axons in peripheral nerves

A thorough understanding of the neuroanatomy of peripheral nerves is required for a better insight into their function and the development of neuromodulation tools and strategies. In biophysical modeling, it is commonly assumed that the complex spatial arrangement of myelinated and unmyelinated axons in peripheral nerves is random, however, in reality the axonal organization is inhomogeneous and anisotropic. Present quantitative neuroanatomy methods analyze peripheral nerves in terms of the number of axons and the morphometric characteristics of the axons, such as area and diameter. In this study, we employed spatial statistics and point process models to describe the spatial arrangement of axons and Sinkhorn distances to compute the similarities between these arrangements (in terms of first- and second-order statistics) in various vagus and pelvic nerve cross-sections. We utilized high-resolution transmission electron microscopy (TEM) images that have been segmented using a custom-built high-throughput deep learning system based on a highly modified U-Net architecture. Our findings show a novel and innovative approach to quantifying similarities between spatial point patterns using metrics derived from the solution to the optimal transport problem. We also present a generalizable pipeline for quantitative analysis of peripheral nerve architecture. Our data demonstrate differences between male- and female-originating samples and similarities between the pelvic and abdominal vagus nerves.

59 BASIC BIOLOGICAL SCIENCES↗

Combining biomarker and virus phylogenetic models improves HIV-1 epidemiological source identification

To identify and stop active HIV transmission chains new epidemiological techniques are needed. Here, we describe the development of a multi-biomarker augmentation to phylogenetic inference of the underlying transmission history in a local population. HIV biomarkers are measurable biological quantities that have some relationship to the amount of time someone has been infected with HIV. To train our model, we used five biomarkers based on real data from serological assays, HIV sequence data, and target cell counts in longitudinally followed, untreated patients with known infection times. The biomarkers were modeled with a mixed effects framework to allow for patient specific variation and general trends, and fit to patient data using Markov Chain Monte Carlo (MCMC) methods. Subsequently, the density of the unobserved infection time conditional on observed biomarkers were obtained by integrating out the random effects from the model fit. This probabilistic information about infection times was incorporated into the likelihood function for the transmission history and phylogenetic tree reconstruction, informed by the HIV sequence data. To critically test our methodology, we developed a coalescent-based simulation framework that generates phylogenies and biomarkers given a specific or general transmission history. Testing on many epidemiological scenarios showed that biomarker augmented phylogenetics can reach 90% accuracy under idealized situations. Under realistic within-host HIV-1 evolution, involving substantial within-host diversification and frequent transmission of multiple lineages, the average accuracy was at about 50% in transmission clusters involving 5–50 hosts. Realistic biomarker data added on average 16 percentage points over using the phylogeny alone. Using more biomarkers improved the performance. Shorter temporal spacing between transmission events and increased transmission heterogeneity reduced reconstruction accuracy, but larger clusters were not harder to get right. More sequence data per infected host also improved accuracy. We show that the method is robust to incomplete sampling and that adding biomarkers improves reconstructions of real HIV-1 transmission histories. The technology presented here could allow for better prevention programs by providing data for locally informed and tailored strategies.

60 APPLIED LIFE SCIENCES↗

The Evolution of Randomized Clinical Trial Designs to Assess Therapeutics in Alzheimer Disease

Importance The success of recent randomized clinical trials (RCTs) for Alzheimer disease (AD), particularly those focusing on anti-amyloid therapies, has been discussed at length. However, the evolution of RCT design features for AD that preceded this success remain underexplored. Objective To describe temporal changes in the features of RCT design for interventions in AD. Evidence Review PubMed, Scopus, and Web of Science databases were searched in January 2025 for phase 2 and 3 AD RCTs published between January 1992 and December 2024. RCTs that investigated an intervention for AD, with a placebo or standard-of-care control group, were included. Four assessors independently reviewed full-text articles to capture study characteristics. Main Outcomes and Measures The number of participants and the duration of RCTs as well as the target population, outcomes, and funding were extracted from published reports. These features were analyzed with respect to time using linear regression and χ 2 analyses. Results The study included 203 RCTs with 79 589 participants testing interventions in AD. From 1992 to 2024, the mean sample size increased by 464% for phase 2 RCTs (from 42 to 237), and 50% for phase 3 RCTs (from 632 to 951), while the mean trial duration increased by 188% (from 16 to 46 weeks) for phase 2, and 256% (from 20 to 71 weeks) for phase 3 RCTs. This longer duration of RCTs may be partially attributed by a greater share of disease-modifying rather than symptomatic treatments. Similarly, more recent trials required AD biomarker evidence for enrollment (from 1 of 36 [2.7%] before 2006 to 40 of 76 [52.6%] since 2019). A substantial difference in the type of therapeutics researched was observed, with anti-amyloid and anti-tau RCTs being more likely to be funded by the pharmaceutical industry compared with neurotransmitter or other RCTs (anti-amyloid or anti-tau, 68 of 71 [95.8%]; neurotransmitter, 52 of 69 [77.6%]; other, 33 of 52 [63.5%]). RCT transparency improved, with more frequent data accessibility statements, registered reports, and better reporting on race and ethnicity. Conclusions and Relevance This methodology research of AD RCTs highlights substantial changes in key features of AD clinical trials from 1992 to 2024. AD RCTs have become larger and longer, such that they are powered to detect smaller clinical differences. The increased sample sizes and duration should enable the detection of smaller and more slowly occurring outcomes, which may lead to successful RCTs of therapies with slower and more subtle efficacy.

General & Internal Medicine↗

Dark energy survey year 3 results: High-precision measurement and modeling of galaxy-galaxy lensing

We present and characterize the galaxy-galaxy lensing signal measured using the first three years of data from the Dark Energy Survey (DES Y3) covering 4132 deg 2 . These galaxy-galaxy measurements are used in the DES Y3 3 × 2 pt cosmological analysis, which combines weak lensing and galaxy clustering information. We use two lens samples: a magnitude-limited sample and the redmagic sample, which span the redshift range ∼ 0.2 – 1 with 10.7 and 2.6 M galaxies, respectively. For the source catalog, we use the metacalibration shape sample, consisting of ≃ 100 M galaxies separated into four tomographic bins. Our galaxy-galaxy lensing estimator is the mean tangential shear, for which we obtain a total SNR of ∼ 148 for maglim ( ∼ 120 for redmagic), and ∼ 67 ( ∼ 55 ) after applying the scale cuts of 6 Mpc / h . Thus we reach percent-level statistical precision, which requires that our modeling and systematic-error control be of comparable accuracy. The tangential shear model used in the 3 × 2 pt cosmological analysis includes lens magnification, a five-parameter intrinsic alignment model, marginalization over a point mass to remove information from small scales and a linear galaxy bias model validated with higher-order terms. We explore the impact of these choices on the tangential shear observable and study the significance of effects not included in our model, such as reduced shear, source magnification, and source clustering. We also test the robustness of our measurements to various observational and systematics effects, such as the impact of observing conditions, lens-source clustering, random-point subtraction, scale-dependent metacalibration responses, point spread function residuals, and B modes.

79 ASTRONOMY AND ASTROPHYSICS↗

2024 Results for Avian Monitoring at the Technical Area 36 Minie Site, Technical Area 39 Point 6, Technical Area 16 Burn Ground, and DARHT at Los Alamos National Laboratory

Los Alamos National Laboratory (LANL) biological subject matter experts in the Environmental Protection and Compliance Division initiated a multi-year program in 2013 to monitor avifauna (birds) at two open detonation sites and one open burn site on LANL property. Additional monitoring began in 2017 at a third firing site, the Dual-Axis Radiographic Hydrodynamic Test (DARHT) Facility. In this annual report, we compare monitoring results from these efforts among years to identify and evaluate firing and open burn site impacts on the local bird community. The objectives of this study are • to determine whether LANL operations impact bird abundance, species richness, or diversity; • to examine occupancy and nest success of secondary-cavity nesting birds that use nest boxes; and • to examine chemical concentrations (such as radionuclides, inorganic elements, and/or organic compounds) in nonviable eggs and deceased nestlings that are collected opportunistically with the upper-level bounds of background concentrations, when available. During May through July 2024, LANL biologists completed multiple avian point count surveys at each of the following treatment sites: • Technical Area (TA) 36 Minie Site, • TA-39 Point 6, • TA-16 Burn Ground, and • DARHT. We recorded a total of 1,088 birds that represented 65 species at the four treatment sites and compared these results with data from their associated control sites. In 2024, abundance and species richness at treatment and control sites continued to trend similarly from year to year, with minor random deviations expected from bird communities. Species richness at firing sites differed little from the previous year’s values. Two new bird species were observed at the firing sites—cedar waxwing (Bombycilla cedrorum) and pinyon jay (Gymnorhinus cyanocephalus). Shannon diversity values at TA-36 Minie Site, TA-39, and DARHT were statistically higher than one or more of their associated controls. Annual species diversity at treatment sites was high in 2024 across all firing sites relative to similar habitat control sites. We also monitored avian nest boxes to compare occupancy and nest success data from nest boxes at treatment sites with the overall avian nest box monitoring network and against a subset of relevant control sites. Nest box success has decreased at both treatment and control sites since monitoring began, suggesting that overlapping climatic factors are responsible for patterns of declining nest success. In 2024, nonviable avian eggs and one nestling were opportunistically collected at Bandelier National Monument, TA-16 Burn Ground, TA-36 Minie, TA-39 Point 6, and DARHT. All egg samples and the one nestling sample were evaluated for per- and polyfluoroalkyl substances, which were detected from all locations, including the control site at Bandelier National Monument. Overall results from 2024 continue to suggest that operations at the four treatment sites are not negatively impacting bird populations. This long-term project will continue to monitor for any changes over time.

54 ENVIRONMENTAL SCIENCES↗

An Experimental Investigation of Students’ Learning Effects When Using a Simplified Nuclear Simulator

Securing enough data has been a main challenge in human reliability analysis (HRA). Many researchers and institutes have made a lot of efforts for collecting HRA data to produce reasonable human error probabilities (HEPs) as well as reduce the uncertainty of HRA quantification. Representatively, U.S. Nuclear Regulatory Commission (U.S. NRC), Korea Atomic Energy Research Institute (KAERI) and Idaho National Laboratory (INL) have led lots of empirical research regarding the HRA data collection. The U.S. NRC and KAERI have mainly carried out full-scope simulator research collecting HRA data through experiments using full-scope simulators with actual operators. In contrast, INL has experimentally collected the data using simplified simulators and student operators. INL has proposed the Simplified Human Error Experimental Program (SHEEP) framework to complement full-scope data collection efforts by suggesting a way to infer full-scope data based on experimental data collected from students operating simplified simulators, specifically the Rancor Microworld Simulator (Rancor) and the Compact Nuclear Simulator (CNS). The aim of the SHEEP framework is to lower the entry point for collecting useful HRA data by securing large sample sizes at a reasonable amount of cost and labor while also guaranteeing a high degree of freedom when designing experiments. The authors’ previous research investigated whether data collected from the SHEEP framework could support a representative full-scope study. Besides, human performance differences between professional and student operators when using Rancor and CNS have been analyzed to understand the lack of fidelity of the simplified simulators and student operators within the SHEEP study. As a follow up research, this study experimentally investigates students’ learning effects and the performance trends over a certain period when using Rancor. This study aims to find out 1) how much training or education is required to collect HRA data from non-experts (i.e., students) when using Rancor and 2) how much differences there are in human performance measures between students and professional operators. In this study, a longitudinal experiment is developed. The four experiment trials with two weeks interval are carried out for sixteen undergraduate students majoring nuclear engineering at Chosun University. Totally four scenarios randomly selected from ten Rancor scenarios are used in each experiment trial. Four human performance measurements (i.e., workload, situation awareness, time and error) are considered in the experiment. Lastly, the trend of students’ performance is compared with operator data having been collected from the previous experiment.

99 GENERAL AND MISCELLANEOUS↗

Non-magnetic ion site disorder effects on the quantum magnetism of a spin-1/2 equilateral triangular lattice antiferromagnet

Here, with the motivation to study how non-magnetic ion site disorder affects the quantum magnetism of Ba 3 CoSb 2 O 9 , a spin-1/2 equilateral triangular lattice antiferromagnet, we performed DC and AC susceptibility, specific heat, elastic and inelastic neutron scattering measurements on single crystalline samples of Ba 2.87 Sr 0.13 CoSb 2 O 9 with Sr doping on non-magnetic Ba 2+ ion sites. The results show that Ba 2.87 Sr 0.13 CoSb 2 O 9 exhibits (i) a two-step magnetic transition at 2.7 K and 3.3 K, respectively; (ii) a possible canted 120 degree spin structure at zero field with reduced ordered moment as 1.24 μ B /Co; (iii) a series of spin state transitions for both H∥ab-plane and H∥c-axis. For H∥ab-plane, the magnetization plateau feature related to the up–up–down phase is significantly suppressed; (iv) an inelastic neutron scattering spectrum with only one gapped mode at zero field, which splits to one gapless and one gapped mode at 9 T. All these features are distinctly different from those observed for the parent compound Ba 3 CoSb 2 O 9 , which demonstrates that the non-magnetic ion site disorder (the Sr doping) plays a complex role on the magnetic properties beyond the conventionally expected randomization of the exchange interactions. We propose the additional effects including the enhancement of quantum spin fluctuations and introduction of a possible spatial anisotropy through the local structural distortions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Datasets for Custom-trained Machine-learning Interatomic Potentials: Nitric Acid Aqueous Solution

This dataset was generated using an iterative active learning strategy with the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials (MLIPs) for aqueous nitric acid. Each active-learning cycle consisted of three stages: (1) training, (2) exploration, and (3) labeling. The initial training set comprised approximately 800 randomly selected configurations from a previous study by Lewis et al. (https://doi.org/10.1021/jp205510q), which investigated nitric acid solutions at 2, 3, 4, and 5 mol/L. For all configurations, single-point calculations of atomic forces and total energies were performed at the quantum density functional theory BLYP-D2 and PBE-D3 levels of theory using the CP2K Quickstep module. Valence electrons were treated explicitly, while core electrons on all atoms were represented by norm-conserving Goedecker–Teter–Hutter (GTH) pseudopotentials. Long-range dispersion interactions were accounted for using Grimme dispersion corrections. Wave functions were expanded in a mixed Gaussian-and-plane-wave scheme using TZV2P-MOLOPT basis sets for all elements and an 800 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent field convergence was accelerated using orbital transformation and Direct Inversion in the Iterative Subspace, with a convergence threshold of 10^{-6}. All single-point calculations were carried out in periodic orthorhombic cells whose dimensions match those of the molecular configurations sampled from earlier trajectories. The CELL_REF keyword in CP2K was used to define a fixed reference cell, ensuring consistency in the reference data used for MLIP training, particularly when cell fluctuations are present in NpT simulations. The resulting high-fidelity energies and forces constitute the ground-truth labels used to train the MLIPs contained in this dataset.

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗