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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Molecular Additive Engineering for Process-Humidity Robustness and Reproducible Fabrication of Perovskite Solar Cells and Modules

The commercialization of perovskite solar cells (PSCs) faces significant challenges due to their sensitivity to environmental humidity, which compromises film crystallization and device stability. Here, we introduce diphenylvinylphosphine (DPVP) as a Lewis base additive that enhances the performance and reproducibility of PSCs fabricated under ambient-air conditions. DPVP suppresses moisture-induced defect formation and stabilizes crystallization within realistic process-humidity ranges (20–40% relative humidity) commonly encountered in laboratory and pilot-scale manufacturing environments. It improves film uniformity, reduces trap densities, and yields highly reproducible device performance, enabling champion PCEs of 24.2% in small-area devices and 20.5% in blade-coated 12 cm 2 mini-modules. Furthermore, DPVP-assisted modules exhibit enhanced stability, retaining over 85% of their initial efficiency after 900 h of maximum power point tracking (MPPT) at 65 °C. This study demonstrates a humidity-resilient and scalable additive strategy for ambient-air perovskite photovoltaic manufacturing.

defect passivation↗
DOE OSTI2025

Reproducibility of Radiokrypton in Deep Desert Aquifers: Insights from a Decade of Research

Great technical advances have been achieved since the first atom-trap trace analysis (ATTA) -based radiokrypton application in Egypt, where 1 Myr old groundwater was discovered. Beyond advances in ATTA measurement capabilities, including reduction in sample size, analysis duration, and analytical uncertainty, major progress has been achieved over the past two decades in the sample collection and preparation techniques. These advances paved the expansion of ATTA-based noble gas applications to many other aquifers worldwide, illuminating the nature and flow pattern of deep groundwater systems. While the potential of this new analytical technique for old groundwater dating is well recognized, another important aspect yet to be examined is the reproducibility of radiokrypton in aquifers over time, i.e., how representative is a discrete groundwater sample, collected at a specific time and location, for the natural groundwater system? The likelihood of a negative answer is increased by flow-field disturbance in aquifers following massive groundwater abstraction. Here, in this work, we present repeated 81 Kr sampling and measurements in twenty-one sites over Israel, mostly of deep (up to 1 km) wells tapping confined aquifers in the arid to hyperarid Negev desert. The results demonstrate that radiokrypton measurements are indeed reproducible, even in cases where samples were collected as long as nine years apart and from highly productive (∼1 Mm 3 /yr order) pumping wells. Furthermore, many of the repeated measurements in this study (17 out of the 21 sites) were conducted with different ATTA Instruments in two different laboratories using slightly different sampling, preparation, and analysis techniques, yet with an overall good agreement. The consistency in the ATTA-based 81 Kr-dating results over time highlights the robustness of this state-of-the-art technique as a tool to unravel groundwater flow patterns and encourages further applications to many other yet-to-be-explored deep aquifers.

atom-trap trace analysis↗
DOE OSTI2024

Increasing the Reproducibility and Replicability of Supervised AI/ML in the Earth Systems Science by Leveraging Social Science Methods

Artificial intelligence (AI) and machine learning (ML) pose a challenge for achieving science that is both reproducible and replicable. The challenge is compounded in supervised models that depend on manually labeled training data, as they introduce additional decision-making and processes that require thorough documentation and reporting. We address these limitations by providing an approach to hand labeling training data for supervised ML that integrates quantitative content analysis (QCA)—a method from social science research. The QCA approach provides a rigorous and well-documented hand labeling procedure to improve the replicability and reproducibility of supervised ML applications in Earth systems science (ESS), as well as the ability to evaluate them. Specifically, the approach requires (a) the articulation and documentation of the exact decision-making process used for assigning hand labels in a “codebook” and (b) an empirical evaluation of the reliability” of the hand labelers. In this paper, we outline the contributions of QCA to the field, along with an overview of the general approach. We then provide a case study to further demonstrate how this framework has and can be applied when developing supervised ML models for applications in ESS. With this approach, we provide an actionable path forward for addressing ethical considerations and goals outlined by recent AGU work on ML ethics in ESS.

58 GEOSCIENCES↗
DOE OSTI2024

fluxfinder: An R Package for Reproducible Calculation and Initial Processing of Greenhouse Gas Fluxes From Static Chamber Measurements

Fluxes of greenhouse gases are a critical component of the earth's natural climate, but anthropogenic emissions have created an imbalance and resulted in global climate change. Quantifying the emission of these gases is vital to our understanding of their sources and sinks, both natural and anthropogenic. The static chamber method, in which a system of interest is enclosed, and gas concentrations are measured over time, is widely used to estimate fluxes of greenhouse gases. With the development of instruments such as infrared gas analyzers (IRGAs) supporting high-frequency concentration data, there is a growing need for open-source workflows to calculate fluxes. Here we present fluxfinder, an R package designed to support reproducible calculations and processing of greenhouse gas fluxes measured with the static chamber method. The package includes raw data file parsing from widely used IRGAs, metadata matching, unit conversion, flux estimations, and initial quality assurance/quality control (QA/QC). Diagnostic graphical plots provide a transparent way to differentiate between measurement issues and nonlinear behavior. The package is also designed to be easily integrated with the gasfluxes package for further fitting of nonlinear concentration-time models, allowing alternative or additional flux QA/QC. The fluxfinder package offers a flexible workflow that is easily adaptable to promote open and reproducible greenhouse gas flux estimations.

Wilson, Stephanie J.↗
DOE OSTI2026

Frequency reproducibility of solid-state thorium-229 nuclear clocks

Solid-state thorium-229 ( 229 Th) nuclear clocks are set to provide new opportunities for precision metrology and fundamental physics. Taking advantage of inherent low sensitivity of a nuclear transition to its environment, orders of magnitude more emitters can be hosted in a solid-state crystal compared with current optical lattice atomic clocks. Furthermore, solid-state systems needing only simple thermal control are key to the development of field-deployable compact clocks. Here we explore and characterize the frequency reproducibility of the 229 Th:CaF 2 nuclear clock transition, a key performance metric for all clocks. We measure the transition linewidth and centre frequency as a function of the doping concentration, temperature and time. We report the concentration-dependent inhomogeneous linewidth of the nuclear transition, limited by the intrinsic host crystal properties. We determine an optimal working temperature for the 229 Th:CaF 2 nuclear clock at 196(5) K, at which the first-order thermal sensitivity vanishes. This would enable in situ temperature co-sensing using different quadrupole-split lines, reducing the temperature-induced systematic shift below the 10 −18 fractional frequency uncertainty level. At 195 K, the reproducibility of the nuclear transition frequency is 220 Hz (fractionally 1.1 × 10 −13 ) for two differently doped 229 Th:CaF 2 crystals over 7 months. Furthermore, these results form the foundation for understanding, controlling and harnessing the coherent nuclear excitation of 229 Th in solid-state hosts and for their applications in constraining temporal variations of fundamental constants.

Atomic and molecular physics↗
DOE OSTI2025

Evaluating the factors influencing accuracy, interpretability, and reproducibility in the use of machine learning classifiers in biology to enable standardization

The complexity and variability of biological data has promoted the increased use of machine learning methods to understand processes and predict outcomes. These same features complicate reliable, reproducible, interpretable, and responsible use of such methods, resulting in questionable relevance of the derived. outcomes. Here we systematically explore challenges associated with applying machine learning to predict and understand biological processes using a well- characterized in vitro experimental system. We evaluated factors that vary while applying machine learning classifers: (1) type of biochemical signature (transcripts vs. proteins), (2) data curation methods (pre- and post-processing), and (3) choice of machine learning classifier. Using accuracy, generalizability, interpretability, and reproducibility as metrics, we found that the above factors significantly mod- ulate outcomes even within a simple model system. Our results caution against the unregulated use of machine learning methods in the biological sciences, and strongly advocate the need for data standards and validation tool-kits for such studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

An open science resource for establishing reliability and reproducibility in functional connectomics

Efforts to identify meaningful functional imaging-based biomarkers are limited by the ability to reliably characterize inter-individual differences in human brain function. Although a growing number of connectomics-based measures are reported to have moderate to high test-retest reliability, the variability in data acquisition, experimental designs, and analytic methods precludes the ability to generalize results. The Consortium for Reliability and Reproducibility (CoRR) is working to address this challenge and establish test-retest reliability as a minimum standard for methods development in functional connectomics. Specifically, CoRR has aggregated 1,629 typical individuals’ resting state fMRI (rfMRI) data (5,093 rfMRI scans) from 18 international sites, and is openly sharing them via the International Data-sharing Neuroimaging Initiative (INDI). To allow researchers to generate various estimates of reliability and reproducibility, a variety of data acquisition procedures and experimental designs are included. Similarly, to enable users to assess the impact of commonly encountered artifacts (for example, motion) on characterizations of inter-individual variation, datasets of varying quality are included.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Reproducibility in materials informatics: lessons from ‘A general-purpose machine learning framework for predicting properties of inorganic materials’

The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open data and open-source tools to propel the field. Despite the increasing usefulness and capabilities of these tools, developers neglecting to follow reproducible practices presents a significant barrier for other researchers looking to use or build upon their work. In this study, we investigate the challenges encountered while attempting to reproduce a section of the results presented in “A general-purpose machine learning framework for predicting properties of inorganic materials.” Our analysis identifies four major categories of challenges: (1) reporting software dependencies, (2) recording and sharing version logs, (3) sequential code organization, and (4) clarifying code references within the manuscript. The result is a proposed set of tangible action items for those aiming to make material informatics tools accessible to, and useful for the community.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deterministic fabrication of highly reproducible monochromatic quantum emitters in hexagonal boron nitride

Quantum emitters in hexagonal boron nitride are important room temperature single-photon sources. However, conventional fabrication methods yield quantum emitters with dispersed and inconsistent spectral profiles, limiting their potential for practical quantum applications, which demand reproducible high quality single-photon sources. Here, we report the deterministic creation of highly reproducible monochromatic quantum emitters by applying carbon-ion implantation on freestanding hexagonal boron nitride flakes, while a carbon mask with suitable thickness was adapted to optimize the implantation results. Quantum emitters fabricated using this approach exhibited thermally limited monochromaticity, with an emission center wavelength of 590.7 ± 2.7 nm, a narrow full width at half maximum of 7.1 ± 1.7 nm, an emission rate of 1 MHz without optical engineering, and exceptional stability under ambient conditions. Density functional theory calculations and scanning transmission electron microscopy suggest that these emitters are comprised of boron centered carbon tetramers. This method provides a reliable single-photon source for optical quantum computing and potential future industry-scale applications.

Hua, Muchuan [Argonne National Laboratory (ANL), A↗
DOE OSTI2015

Spatial mapping and statistical reproducibility of an array of 256 one-dimensional quantum wires

We utilize a multiplexing architecture to measure the conductance properties of an array of 256 split gates. We investigate the reproducibility of the pinch off and one-dimensional definition voltage as a function of spatial location on two different cooldowns, and after illuminating the device. The reproducibility of both these properties on the two cooldowns is high, the result of the density of the two-dimensional electron gas returning to a similar state after thermal cycling. The spatial variation of the pinch-off voltage reduces after illumination; however, the variation of the one-dimensional definition voltage increases due to an anomalous feature in the center of the array. A technique which quantifies the homogeneity of split-gate properties across the array is developed which captures the experimentally observed trends. In addition, the one-dimensional definition voltage is used to probe the density of the wafer at each split gate in the array on a micron scale using a capacitive model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fabrication of reproducible sub-5 nm nanogaps by a focused ion beam and observation of Fowler-Nordheim tunneling

Creating a stable high resistance sub-5 nm nanogap in between conductive electrodes is one of the major challenges in the device fabrication of nano-objects. Gap-sizes of 20 nm and above can be fabricated reproducibly by the precise focusing of the ion beam and careful milling of the metallic lines. Here, by tuning ion dosages starting from 4.6 × 10{sup 10} ions/cm and above, reproducible nanogaps with sub-5 nm sizes are milled with focused ion beam. The resistance as a function of gap dimension shows an exponential behavior, and Fowler-Nordheim tunneling effect was observed in nanoelectrodes with sub-5 nm nanogaps. The application of Simmon's model to the milled nanogaps and the electrical analysis indicates that the minimum nanogap size approaches to 2.3 nm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Indirect monitoring shot-to-shot shock waves strength reproducibility during pump–probe experiments

We present an indirect method of estimating the strength of a shock wave, allowing on line monitoring of its reproducibility in each laser shot. This method is based on a shot-to-shot measurement of the X-ray emission from the ablated plasma by a high resolution, spatially resolved focusing spectrometer. An optical pump laser with energy of 1.0 J and pulse duration of ∼660 ps was used to irradiate solid targets or foils with various thicknesses containing Oxygen, Aluminum, Iron, and Tantalum. The high sensitivity and resolving power of the X-ray spectrometer allowed spectra to be obtained on each laser shot and to control fluctuations of the spectral intensity emitted by different plasmas with an accuracy of ∼2%, implying an accuracy in the derived electron plasma temperature of 5%–10% in pump–probe high energy density science experiments. At nano- and sub-nanosecond duration of laser pulse with relatively low laser intensities and ratio Z/A ∼ 0.5, the electron temperature follows T{sub e} ∼ I{sub las}{sup 2/3}. Thus, measurements of the electron plasma temperature allow indirect estimation of the laser flux on the target and control its shot-to-shot fluctuation. Knowing the laser flux intensity and its fluctuation gives us the possibility of monitoring shot-to-shot reproducibility of shock wave strength generation with high accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Analysis of Repeatability and Reproducibility Studies With Ordinal Measurements

A Bayesian inferential approach with a noninformative prior is introduced to analyze ordinal repeatability and reproducibility (R&R) data using the De Mast–Van Wieringen model. This approach is extended with a weakly informative prior and random effects to allow for the consideration of a population of raters and prediction of a new rater. This random-effects approach is also shown to result in partial pooling of estimates across raters. In addition, match-probability-based measures to decompose ordinal R&R study data into contributions due to repeatability and due to reproducibility are defined. All extensions involving Bayesian inference (for fixed or random effects) and measures are illustrated on real and simulated ordinal R&R study data and are applicable in business and industry settings. This methodology can be implemented using the supplemental R package ordinalRR available from CRAN. Additional supplementary material for this article is available online.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Reproducible automated renewable column generation

Preparation of chromatographic columns requires considerable time during chemical separation procedures. Automated systems capable of repeatedly generating renewable, uniformly packed columns would find widespread use in analytical laboratories. Here, a fully automated commercial-off-the-shelf (COTS) system was utilized to pack and unpack 1 mL TEVA and UTEVA columns. To accurately determine the reproducibility of the resin load per column, studies were conducted over several weeks. Method optimization yielded an improvement in loading from 15–19% to 3–5% relative standard deviation. Furthermore, availability of automated COTS equipment capable of reproducibly generating separation columns has the potential to reduce time and costs associated with column separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

TRANSPORT OF SOLAR ENERGETIC PARTICLES ACCELERATED BY ICME SHOCKS: REPRODUCING THE RESERVOIR PHENOMENON

In this work, gradual solar energetic particle (SEP) events observed by multiple spacecraft are investigated with model simulations. Based on a numerical solution of the Fokker-Planck focused transport equation including perpendicular diffusion of particles, we obtained the fluxes of SEPs accelerated by an interplanetary coronal mass ejection driven shock as it propagates outward through the three-dimensional Parker interplanetary magnetic field. The shock is treated as a moving source of energetic particles with an assumed particle distribution function. We look at the time profiles of particle flux as they are observed simultaneously by multiple spacecraft located at different locations. The dependence of particle fluxes on different levels of perpendicular diffusion is determined. The main purpose of our simulation is to reproduce the reservoir phenomenon, during which it is frequently observed that particle fluxes are nearly the same at very different locations in the inner heliosphere, up to 5 AU, during the decay phase of gradual SEP events. The reservoir phenomenon is reproduced in our simulation under a variety of conditions of perpendicular diffusion of particles estimated from the nonlinear guiding center theory (NLGC). As the perpendicular diffusion coefficient increases, the nonuniformity of particle fluxes becomes smaller, making the reservoir phenomenon more prominent. However, if the shock acceleration strength decreases slower than r {sup -2.5} with the radial distance r, the reservoir phenomenon might disappear, with limited perpendicular diffusion constrained by the NLGC theory. Therefore, observation of the reservoir phenomenon in gradual SEP events can be used to test qualitatively theories of particle diffusion and shock acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Towards modelling AR Sco: calibration – reproducing high-energy pulsar emission and testing convergence to Aristotelian electrodynamics

In recent years, kinetic simulations have been crucial to further our understanding of pulsar electrodynamics. Yet, due to the large-scale separation between the gyro-period and the stellar rotation period, resolving the particle gyration has been computationally unfeasible for realistic pulsar parameters. The main aim of this work is comparing our gyro-phase-resolved model with a gyro-centric pulsar model, where our model solves the general equations of motion with included radiation reaction using a higher order numerical solver with adaptive time-steps. Specifically, we aim to (i) reproduce a pulsar’s high-energy emission maps, namely one with 10 per cent of the surface B-field strength of Vela, and the spectra produced by an independent gyro-centric pulsar emission model; and (ii) test convergence of these results to the radiation-reaction limit of Aristotelian electrodynamics. (iii) Additionally, we identify the effect that a large $E_{\parallel }$-field has on the trajectories and radiation calculations. We find that we can reproduce the curvature radiation emission maps and spectra well, using 10 per cent field strengths of the Vela pulsar and injecting our particles at a higher altitude in the magnetosphere. Using sufficiently large $E_{\parallel }$-fields, our numeric results converge to the analytic radiation-reaction limit trajectories. Additionally, we illustrate the importance of accounting for the $\mathbf {E}\times \mathbf {B}$-drift in the particle trajectories and radiation calculations, validating the Harding and collaborators’ model approach. Lastly, we found that our model deals very well with the high-radiation-reaction and high-field regimes present in pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Calibrated simulations of Z opacity experiments that reproduce the experimentally measured plasma conditions

Recently, frequency-resolved iron opacity measurements at electron temperatures of 170–200 eV and electron densities of (0.7 – 4.0) × 10 22 cm –3 revealed a 30–400% disagreement with the calculated opacities [J. E. Bailey et al., Nature (London) 517, 56 (2015)]. The discrepancies have a high impact on astrophysics, atomic physics, and high-energy density physics, and it is important to verify our understanding of the experimental platform with simulations. Reliable simulations are challenging because the temporal and spatial evolution of the source radiation and of the sample plasma are both complex and incompletely diagnosed. In this article, we describe simulations that reproduce the measured temperature and density in recent iron opacity experiments performed at the Sandia National Laboratories Z facility. The time-dependent spectral irradiance at the sample is estimated using the measured time- and space-dependent source radiation distribution, in situ source-to-sample distance measurements, and a three-dimensional (3D) view-factor code. The inferred spectral irradiance is used to drive 1D sample radiation hydrodynamics simulations. The images recorded by slit-imaged space-resolved spectrometers are modeled by solving radiation transport of the source radiation through the sample. We find that the same drive radiation time history successfully reproduces the measured plasma conditions for eight different opacity experiments. These results provide a quantitative physical explanation for the observed dependence of both temperature and density on the sample configuration. Simulated spectral images for the experiments without the FeMg sample show quantitative agreement with the measured spectral images. The agreement in spectral profile, spatial profile, and brightness provides further confidence in our understanding of the backlight-radiation time history and image formation. Furthermore, these simulations bridge the static-uniform picture of the data interpretation and the dynamic-gradient reality of the experiments, and they will allow us to quantitatively assess the impact of effects neglected in the data interpretation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Reproducible Data Processing Research for the CABRI R.I.A. experiments Acoustic Emission signal analysis

The CABRI facility is an experimental nuclear reactor of the French Atomic Energy Commission (CEA) designed to study the behaviour of fuel rods at high burnup under Reactivity Initiated Accident (R.I.A.) conditions such as the scenario of a control rod ejection. During the experimental phase, the behaviour of the fuel element generates acoustic waves which can be detected by two microphones placed upstream and downstream from the test device. Studies carried out on the last fourteen tests showed the interest in carrying out temporal and spectral analyses on these signals by showing the existence of signatures which can be correlated with physical phenomena. We want presently to return to this rich data in order to have a new point of view by applying modern signal processing methods. Such an antecedent works resumption leads to some difficulties. Although all the raw data are accessible in the form of text files, analyses and graphics representations were not clear in reproducing from the former studies since the people who were in charge of the original work have left the laboratory and it is not easy when time passes, even with our own work, to be able to remember the steps of data manipulations and the exact setup. Thus we decided to consolidate the availability of the data and its manipulation in order to provide a robust data processing workflow to the experimentalists before doing any further investigations. To tackle this issue of strong links between data, treatments and the generation of documents, we adopted a Reproducible Research paradigm. We shall first present the tools chosen in our laboratory to implement this workflow and, then we shall describe the global perception carried out to continue the study of the Acoustic Emission signals recorded by the two microphones during the last fourteen CABRI R.I.A. tests. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗