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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Cosmogenic 3 He exposure dating in mafic rocks by “Virtual mineral separation” of pyroxene

We describe a “virtual mineral separation” method for measuring the cosmogenic 3 He concentration in pyroxene in mafic rocks that consist mainly of plagioclase and pyroxene, without physically separating the minerals. This approach is significantly faster and more cost-effective than the conventional method, which requires physical separation and purification of pyroxene grains by time-consuming and labor-intensive crushing, acid cleaning, magnetic separation, HF etching, and handpicking under a microscope. The premise of the method is that helium diffusivity is much higher in plagioclase than in pyroxene, so controlled preheating of a mixed whole-rock sample can degas 3 He from plagioclase while retaining all 3 He in pyroxene. A second heating step releases all 3 He from pyroxene for measurement. To then obtain a 3 He concentration in pyroxene rather than the whole rock, we determine the pyroxene weight fraction in the sample using X-ray computed tomography (CT). A comparison of 3 He concentrations in pyroxene measured using virtual mineral separation with those measured in the same samples by physical mineral separation in previous work shows no evidence of systematic bias between the methods. Virtual mineral separation greatly simplifies the workflow for 3 He exposure-dating of mafic rocks, reduces time, effort, and cost, and permits measurements on very small samples. This enables new emerging applications of exposure dating, such as quantifying stochastic surface processes, ecosystem studies, and potential subglacial bedrock exposure dating.

Geosciences↗
DOE OSTI2022

Methods and systems of characterizing and counting microbiological colonies

Described herein are methods, systems, and non-transitory computer-readable media to non-destructively acquire three-dimensional profiles of cellular microbiological samples growing on the surface of a solid growth medium. Acquisitions can be performed by an optical microscope that includes a vertical scanning interferometer. The three-dimensional profiles can enable measurement of sample parameters of microcolonies, which can be made of microbial colony forming units. The methods and systems enable early and rapid detection and quantification of microbes.

Larimer, Curtis J.↗
DOE OSTI2021

Liquid Chromatography Mass Spectrometry study of eutectic bis(2,2-dinitropropyl) acetal/formal

This study is the first attempt to document methodology development undergone using liquid chromatography tandem quadrupole time of flight mass spectrometry (LC-QTOF) to investigate degradation products of eutectic bis(2,2-dinitropropyl) acetal/formal nitroplasticizer (called NP here). Method properties investigated are: desolvation temperature (°C) and spray voltage (V) of the electrospray ionization source, and the development of an acetone system rinse to prevent any residual contamination between sample injections. Details are given on why it is essential to investigate method optimization with changes shown in MS/MS analysis in addition to MS results. Trends in MS/MS analytic results reveal important relationships between baseline and aged materials. In addition to verification of previously proposed fragments, insights offered by this newly developed methodology will also identify new degradation products and shed light on the complexity of NP degradation chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Substructure in the stellar halo near the Sun: I. Data-driven clustering in integrals-of-motion space

Context. Merger debris is expected to populate the stellar haloes of galaxies. In the case of the Milky Way, this debris should be apparent as clumps in a space defined by the orbital integrals of motion of the stars. Aims. Our aim is to develop a data-driven and statistics-based method for finding these clumps in integrals-of-motion space for nearby halo stars and to evaluate their significance robustly. Methods. We used data from Gaia EDR3, extended with radial velocities from ground-based spectroscopic surveys, to construct a sample of halo stars within 2.5 kpc from the Sun. We applied a hierarchical clustering method that makes exhaustive use of the single linkage algorithm in three-dimensional space defined by the commonly used integrals of motion energy E, together with two components of the angular momentum, L z and L ⊥ . To evaluate the statistical significance of the clusters, we compared the density within an ellipsoidal region centred on the cluster to that of random sets with similar global dynamical properties. By selecting the signal at the location of their maximum statistical significance in the hierarchical tree, we extracted a set of significant unique clusters. By describing these clusters with ellipsoids, we estimated the proximity of a star to the cluster centre using the Mahalanobis distance. Additionally, we applied the HDBSCAN clustering algorithm in velocity space to each cluster to extract subgroups representing debris with different orbital phases. Results. Our procedure identifies 67 highly significant clusters (> 3σ), containing 12% of the sources in our halo set, and 232 subgroups or individual streams in velocity space. In total, 13.8% of the stars in our data set can be confidently associated with a significant cluster based on their Mahalanobis distance. Inspection of the hierarchical tree describing our data set reveals a complex web of relations between the significant clusters, suggesting that they can be tentatively grouped into at least six main large structures, many of which can be associated with previously identified halo substructures, and a number of independent substructures. This preliminary conclusion is further explored in a companion paper, in which we also characterise the substructures in terms of their stellar populations. Conclusions. Our method allows us to systematically detect kinematic substructures in the Galactic stellar halo with a data-driven and interpretable algorithm. The list of the clusters and the associated star catalogue are provided in two tables available at the CDS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

System and method for predicting the presence of rare earth elements

A system for predicting rare earth elements (REEs) in a feedstock sample includes a measurement instrument that records a measurement for a sample, a processor communicatively coupled to the measuring instrument, and a memory communicatively coupled to the processor and containing machine readable instructions that, when executed by the processor, cause the processor to correlate the measurement series using a model; and predict a presence of one or more rare earth element based at least in part on the correlation. A method for predicting rare earth elements includes measuring feedstock samples via XRF or PGNAA, to generate a measurements of elements of interest with a lower atomic weight than REEs; correlating the measurements with a model; and predicting a presence of one or more rare earth elements based at least in part on the correlation.

Fuka, Matthew↗
DOE OSTI2021

A stochastic solver based on the residence time algorithm for crystal plasticity models

Abstract The deformation of crystalline materials by dislocation motion takes place in discrete amounts determined by the Burgers vector. Dislocations may move individually or in bundles, potentially giving rise to intermittent slip. This confers plastic deformation with a certain degree of variability that can be interpreted as being caused by stochastic fluctuations in dislocation behavior. However, crystal plasticity (CP) models are almost always formulated in a continuum sense, assuming that fluctuations average out over large material volumes and/or cancel out due to multi-slip contributions. Nevertheless, plastic fluctuations are known to be important in confined volumes at or below the micron scale, at high temperatures, and under low strain rate/stress deformation conditions. Here, we develop a stochastic solver for CP models based on the residence-time algorithm that naturally captures plastic fluctuations by sampling among the set of active slip systems in the crystal. The method solves the evolution equations of explicit CP formulations, which are recast as stochastic ordinary differential equations and integrated discretely in time. The stochastic CP model is numerically stable by design and naturally breaks the symmetry of plastic slip by sampling among the active plastic shear rates with the correct probability. This can lead to phenomena such as intermittent slip or plastic localization without adding external symmetry-breaking operations to the model. The method is applied to body-centered cubic tungsten single crystals under a variety of temperatures, loading orientations, and imposed strain rates.

42 ENGINEERING↗
DOE OSTI2022

Elucidating Arsenic and Selenium Speciation in Coal Fly Ashes

Coal fly ash (CFA) is produced during the coal combustion process and contains trace elements (<100 ppm) including selenium (Se) and arsenic (As), both detrimental for environmental and human health. Existing management strategies for CFAs involve disposal in landfills and ash ponds, as well as beneficial usage in other applications such as in concrete. Both the direct disposal and beneficial usage of CFA raise concerns for environmental hazards due to the potential leaching of Se and As. CFAs were classified as reusable material by the U.S. Environmental Protection Agency (EPA) with the first federal regulation (Disposal of Coal Combustion Residuals from Electric Utilities, CCR) for its disposal established six years ago. During coal combustion process, parameters such as furnace firing type, emissions controls, coal rank, use of additives, and particulate matter controls, could contribute to significant variability in As/Se concentrations and their speciation. Although there have been a handful of studies on As/Se speciation on small sets of samples, they do not fully represent the current state of coal-fired electrical generating units. Little information exists on the detailed speciation (e.g. oxidation state, complexation state) of As/Se in large set of fly ash samples. To better investigate the role of the potential contributing parameters, a large-scale survey study with representative samples of typical coal source and combustion conditions is highly desired. The overall goal of this research is to systematically characterize As and Se speciation of representative coal fly ash samples using state-of-the-art synchrotron based spectroscopic and microscopic techniques, in order to develop a correlation between coal source/type, operation condition, As/Se speciation, and As/Se mobility. A detailed survey study was conducted documenting the current state-of-knowledge on fossil power generating units as a function of coal type/source, operating conditions, environmental control systems, additive use, and fly ash handling methods. Based on this survey, a matrix of fly ash samples representing a range of conditions were chosen and collected. The collected ash samples were analyzed for bulk characteristics such as elemental composition, microstructure, chemical and mineralogical composition, surface area, and particle size distribution. State-of-the-art synchrotron X-ray microscopy and spectroscopy techniques were applied to reveal the molecular scale speciation information of As and Se, such as oxidation state, association with other elements/minerals, and complexation states.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Optimal Transport for e/$\pi^0$ Particle Classification in LArTPC Neutrino Experiments

Separation of electron signals from $\pi^0$ backgrounds is crucial for neutrino oscillation measurements and searches for Beyond Standard Model (BSM) physics in current and future Liquid Argon Time Projection Chamber (LArTPC) experiments. e/$\pi^0$ separation has been a reconstruction challenge since both e and $\pi^0$ present as electromagnetic showers, and often only one out of the two showers produced by $\pi^0$ is reconstructed correctly. This research aims to improve the performance of e/$\pi^0$ separation using optimal transport (OT), by leveraging on the topological differences in the showers produced by the two particles. OT is a method which compares two distributions by finding the most efficient way to transform, or “move” from one to the other. This work uses the MicroBooNE open samples public dataset to test the e/$\pi^0$ separation performance of the method on events which incorporate realistic modeling of LArTPC detector response. Reconstructed 3D energy deposits are projected onto a plane perpendicular to the primary shower, allowing OT to better detect the topological differences between the two types of particles without the need to separately reconstruct all the showers in the events. Different distance metrics for OT are tested and preliminary results on e/$\pi^0$ separation are presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Deterministic and Monte Carlo Nuclear Data Adjustment Methods [Slides]

For the Bayesian Monte Carlo methodology, a need to understand convergence of the posterior moments as a function of the number of parameter realizations is required. In high-dimensional systems, it can be very costly to sample entire parameter space and perform functional evaluation for every realization. Bayesian Monte Carlo allows one to relax the GLLS approximations of model linearity and prior/posterior PDF shape. The Bayesian Stochastic Collocation Method is a deterministic approach to “sample” the parameter space. It allows one to relax the GLLS approximations of model linearity and posterior PDF shape. Higher-order posterior moments (i.e., skewness, kurtosis, etc.) can be studied through polynomial expansion. Tensor product quadrature scales poorly and can use sparse grid quadrature methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Seismic Recovery of Acoustic Source Height During the OSIRIS-REx Sample Return Capsule Re-Entry

Controlled hypersonic reentries with well‐constrained trajectories are exceedingly rare, yet they provide valuable reference cases for validating geophysical source characterization methods applicable to bolides and space debris. The 24 September 2023 re‐entry of the OSIRIS‐REx Sample Return Capsule, the first interplanetary capsule to return over the contiguous United States in nearly two decades, presented such an opportunity. Here, we present seismic observations of this event recorded at 16 stations across three sites at ground distances of 7–20 km from the trajectory. Using eigenray tracing through ground‐to‐space atmospheric specifications, we invert picked acoustic‐to‐seismic travel times for effective shock‐generated acoustic source altitudes along the known trajectory. The method recovers source heights of 57.9–59.5 km with travel‐time residuals <1 s across all stations. The seismic‐derived source heights, when compared at their along‐track positions, fall within the range of previously published infrasound‐derived heights for the corresponding trajectory segment, with intermethod differences comparable with the timing‐based uncertainty. These results suggest that air‐to‐ground coupling does not introduce a resolvable systematic timing bias in the picked near‐field seismic arrivals, supporting seismic observations as a complementary tool for altitude estimation of bolides, re‐entry vehicles, and other hypersonic atmospheric sources.

Silber, Elizabeth Allaryce [Sandia National Labora↗
DOE OSTI2021

Cryogenic single-port calibration for superconducting microwave resonator measurements

Superconducting circuit testing and materials loss characterization requires robust and reliable methods for the extraction of internal and coupling quality factors of microwave resonators. Additionally, a common method, imposed by limitations on the device design or experimental configuration, is the single-port reflection geometry, i.e. reflection-mode. However, impedance mismatches in cryogenic systems must be accounted for through calibration of the measurement chain while it is at low temperatures. In this paper, we demonstrate a data-based, single-port calibration using commercial microwave standards and a vector network analyzer with samples at millikelvin temperature in a dilution refrigerator, making this method useful for measurements of quantum phenomena. Finally, we cross reference our data-based, single-port calibration and reflection measurement with over-coupled 2D- and 3D-resonators against well established two-port techniques corroborating the validity of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Thermal dissipation sensors enter a new age: Navigating frontiers in transpiration and hydrologic function

Thermal dissipation (TD) sensors have been used extensively for a wide array of sap flow applications, and yet recently several limitations of this approach have been identified, including a tendency to underestimate absolute flows, especially in small stems with very high flows. However, when used properly, the TD method remains the most cost effective and reliable approach for determining relative flows in comparison studies. Major advantages of this method include the ability to replicate maximally within trees, across trees of different sizes, and across multiple species to capture the full range of natural variation in the study system. From early studies, such variation has been deemed a major challenge for representing stand-level dynamics. In a series of recent comparison studies, we determined mean sap flux density dynamics within and among groups of trees. These studies were conducted within temperate coniferous forest (n=46), temperate oak savanna (n=36), temperate pine forest (n=49), temperate bottomland hardwood forest (n=23), tropical premontane rainforest (n=43), semiarid subtropical shrubland (n=25), and tropical dry forest (n=15), with a total of 237 sensors. Two study sites were also equipped with eddy covariance systems for determination of stand-level evapotranspiration. Sites subject to high background thermal gradients used the transient thermal dissipation method. Comparisons varied between studies but tended to focus on relative flow differences between species, between wetter and drier microsites, between understory and overstory components, or between wetter and drier periods of the growing season. Except for the shrubland sites, study trees tended to be at least 15-cm diameter and frequently exceeded 50-cm diameter. Results of this cross-site comparison highlight the inherent variation in natural stands and the importance of using large sample sizes. The TD approach remains a valuable and preferred method for the future determination of water use in trees. However, sensor replication can fundamentally impact a study's outcomes and should be more carefully considered in study design. Customized error mitigation strategies are best to address the sources of variation most problematic for a particular study. In conclusion, the development of “smart” calibration approaches that correct for fundamental effects of radial variation inherent in thermal dissipation studies is discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Composition Quantification of SiGeSn Alloys Through Time-of-Flight Secondary Ion Mass Spectrometry: Calibration Methodologies and Validation With Atom Probe Tomography

Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS) is a powerful technique for elemental compositional analysis and depth profiling of materials. However, it encounters the problem of matrix effects that hinder its application. In this work, we introduce a pioneering ToF-SIMS calibration method tailored for SixGeySnz ternary alloys. SixGe1-x and Ge1-zSnz binary alloys with known compositions are used as calibration reference samples. Through a systematic SIMS quantification study of SiGe and GeSn binary alloys, we unveil a linear correlation between secondary ion intensity ratio and composition ratio for both SiGe and GeSn binary alloys, effectively mitigating the matrix effects. Extracted relative sensitivity factor (RSF) value from SixGe1-x (0.07 < x < 0.83) and Ge1-zSnz (0.066 < z < 0.183) binary alloys are subsequently applied to those of SixGeySnz (0.011 < x < 0.113, 0.863 < y < 0.935 and 0.023 < z < 0.103) ternary alloys for elemental compositions quantification. These values are cross-checked by Atom Probe Tomography (APT) analysis, an indication of the great accuracy and reliability of as-developed ToF-SIMS calibration process. Furthermore, the proposed method and its reference sample selection strategy in this work provide a low-cost as well as simple-to-follow calibration route for SiGeSn composition analysis, thus driving the development of next-generation multifunctional SiGeSn-related semiconductor devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evaluating the Ratio of Electron and Hole Mobilities from a Single Bulk Sample Using Photo-Seebeck Effect

When a semiconductor is under photoexcitation, the voltage response to a temperature gradient is the photo-Seebeck effect. In this work, we study this effect, focusing on the contribution from transport of photo-excited carriers. We demonstrate that by combining photo-Seebeck with photoconductivity measurements, one can determine the ratio between electron and hole mobilities, and hence both of them when one is known. This is found for the case of defect-free samples, where no detail on the absorbance, carrier lifetime or recombination is necessary. Our method reported here does not require chemical doping, which could introduce defects and is often not feasible. It applies to both thin film and bulk samples. Experiment wise, photo-Seebeck effect is relatively easy to implement, or added to existing systems. In a broader context, for semiconductors with significant influence from defects, our result suggests that the photo-Seebeck behavior can still be understood. In this case another photo-transport property is necessary, in order to identify the mobilities of carriers and information regarding the defects. This framework integrates the information from photoexcitation and thermal gradients to provide a general method to determine fundamental electronic properties of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Latent Stochastic Differential Equations for Modeling Quasar Variability and Inferring Black Hole Properties

Quasars are bright and unobscured active galactic nuclei (AGN) thought to be powered by the accretion of matter around supermassive black holes at the centers of galaxies. The temporal variability of a quasar’s brightness contains valuable information about its physical properties. The UV/optical variability is thought to be a stochastic process, often represented as a damped random walk described by a stochastic differential equation (SDE). Upcoming wide-field telescopes such as the Rubin Observatory Legacy Survey of Space and Time (LSST) are expected to observe tens of millions of AGN in multiple filters over a ten year period, so there is a need for efficient and automated modeling techniques that can handle the large volume of data. Latent SDEs are machine learning models well suited for modeling quasar variability, as they can explicitly capture the underlying stochastic dynamics. In this work, we adapt latent SDEs to jointly reconstruct multivariate quasar light curves and infer their physical properties such as the black hole mass, inclination angle, and temperature slope. Our model is trained on realistic simulations of LSST ten year quasar light curves, and we demonstrate its ability to reconstruct quasar light curves even in the presence of long seasonal gaps and irregular sampling across different bands, outperforming a multioutput Gaussian process regression baseline. Our method has the potential to provide a deeper understanding of the physical properties of quasars and is applicable to a wide range of other multivariate time series with missing data and irregular sampling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Alcock-Paczynski Blinding Scheme for the Ly-$α$ Forest Analysis

We present and validate a blinding method for the Lyman-$α$ (Ly$α$) forest analysis based on a modification of the Alcock-Paczynski test. In order to hide the background expansion history, the method employs a geometrical shift of each quasar (QSO) forest in wavelength space, once the quasar continuum has been fitted and the fluctuation field is extracted. The redshift positions for the QSO sample are also changed in a consistent manner. We show that the method remains effective when applied to real data, where contamination from metals and Lyman-$β$ is intrinsically mixed with the Lyman-$α$ forest. This limitation is primarily visible in the 1D correlation function, where other blinding strategies can mitigate the effect. To assess its effectiveness, the prescription is tested against a series of datasets of increasing complexity: from idealized low-noise mocks, to realistic DESI year one synthetic datasets, and finally to data from DESI first data release (DR1), using both the auto (Ly$α\times$Ly$α$) and cross (Ly$α\times$ QSO) correlations. We find that the method robustly shifts the BAO peak position from the 3D correlation functions to the expected value for cosmology changes of around 5% in the matter content, without altering the shape of the posteriors in the model parameters. In conclusion, this catalog-level blinding strategy is a viable method for cosmological inference with the Lyman-$α$ forest, particularly if a cross-analysis with other tracers using the same blinding strategy is pursued.

Perez-Sanchez, G. [Guanajuato U.] (ORCID:000900096↗
DOE OSTI2026

ZTF-SEDm Type Ia supernova sample for Twins Embedding spectrophotometric standardization

Aims. This paper has two aims: the first aim is to build a large homogeneous spectrophotometric sample of Type Ia supernovae (SNe Ia) from the second data release of the Zwicky Transient Facility (ZTF DR2). We used the spectrum sample from the low-resolution ( R ∼ 100) SEDmachine (SEDm) Integral Field Spectrograph (IFS) that gathered 3069 spectra. This is one of the largest samples of such collections that can attempt to reproduce the Twins Embedding (TE) spectrophotometric standardization method. This is our second objective. The method was developed based on high-quality spectra from 200 SNe Ia of the Nearby Supernova factory (SNfactory) and led to an exceptionally low value of 0.073 mag for the intrinsic scatter. Methods. As the SEDm is not designed as a spectrophotometric instrument, we first improved the flux-calibration accuracy of the SN Ia spectrum sample using the ZTF photometric data, which were calibrated at the percent level. We corrected the spectra for second-order polynomials, fitted by comparing the synthetic photometry in the ZTF g , r , i filters with the light-curve (LC) data. We then applied the three steps of the TE parameterization to a subset of 783 ZTF SN spectra near maximum light while comparing results from SNfactory and ZTF. We finally analyzed the standardization methods based on the TE parameters. Results. The precision of the phase-correction model, which is the first step of the TE, is estimated at 0.01 mag in g band based on ZTF data. Despite the challenge posed by the spectrum-extraction pipeline associated with the SEDm (flux calibration, leftover host signal, low signal-to-noise ratio, and low resolution), we applied a first standardization in color based on the second step of the TE, called read between the lines (RBTL), to the ZTF sample. We reached a Hubble residual scatter of 0.153 mag, all in normalized median absolute deviation, which is to be compared to the ∼0.11 mag obtained with the SNfactory data. The SALT color and stretch standardization reaches a scatter of 0.164 mag for the same ZTF SN Ia sample, and its host steps are ∼0.1 mag and zero for RBTL. When considering the scatter due to the redshift error and flux calibration error, we estimated a RBTL scatter of ∼0.129 mag for this ZTF sample as an upper limit because we identified an additional contribution from a systematic error in color. We tested the standardization based on the nonlinear TE parameters, and, as expected from the low spectrum quality, it did not improve the overall dispersion. Conclusions. We release 1897 flux calibrated spectra of 1607 SNe Ia with an estimated photometric accuracy of 0.07 mag. We further demonstrate that some amount of spectrophotometric SN Ia standardization can be done with limited-quality spectra. The RBTL standardization is more efficient than that of SALT with one parameter less, and the resulting host steps are consistent with zero. This makes it less prone to astrophysical bias. For future spectroscopic surveys, targeting the extraction pipeline for a thorough flux calibration and good signal-to-noise ratio would enable us to compute the full TE standardization, which would further reduce the scatter in the distance estimate.

Ganot, C↗
DOE OSTI2023

Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems

We develop an improved stochastic formalism for the Bethe–Salpeter equation (BSE), based on an exact separation of the effective-interaction W into two parts, W = (W – vW) + vW, where the latter is formally any translationally invariant interaction, vW(r – r'). When optimizing the fit of the exchange kernel vW to W, using a stochastic sampling W, the difference W – vW becomes quite small. Then, in the main BSE routine, this small difference is stochastically sampled. Furthermore, the number of stochastic samples needed for an accurate spectrum is then largely independent of system size. While the method is formally cubic in scaling, the scaling prefactor is small due to the constant number of stochastic orbitals needed for sampling W.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗