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DOE OSTI2018

Electron-neutrino selection and reconstruction in the MicroBooNE LArTPC using the Pandora multi-algorithm pattern recognition

MicroBooNE (the Micro Booster Neutrino Experiment) is a liquid argon time-projection chamber experiment designed for short-baseline neutrino physics, currently running at Fermilab. It aims to address the anomalous excess of low-energy events observed by the MiniBooNE experiment. In this note we present a fully automated event selection algorithm to identify charged-current electron neutrino event candidates with no pions and at least one proton in the final state (ν e CC0π-Np). The efficiency of the current selection algorithm is (46.5±0.3) %. We also show some cuts on kinematic and geometric variables which reject background events. These cuts have been validated by analyzing two event samples orthogonal to our signal. Future improvements have been identified which will improve the reconstruction efficiency, especially at low energy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Analyzing the Effects of the Interference between One- and Two-Body Currents on Neutrino-Nucleus Scattering in ACHILLES

Modeling improvements of neutrino–nucleus scattering are an essential aspect of reducing systematic uncertainties for current and future neutrino oscillation experiments. In particular, retaining quantum mechanical effects such as the interference between one-body (1p1h) and two-body (2p2h) currents in our cross-section models is an essential consideration. This work investigates the impact of this interference term on neutrino–argon scattering using the ACHILLES event generator, which directly implements the interference model developed by Lovato, Rocco, and Steinberg. Using fluxes relevant to SBND, the DUNE near detector, and MiniBooNE, charged- and neutral-current event samples are generated and predicted event rates are plotted against a variety of kinematic variables. For events simulated using the SBND flux, it is found that interference contributes approximately 10 \% to the total charged-current event rate, and serves to enhance the quasi-elastic peak. When considering events generated using the DUNE flux, resonance interactions contribute more to the predicted event rate, as the neutrino flux extends out to higher energies. The relative interference contribution subsequently decreases to roughly 7 \%. Neutral-current simulations show a higher rate of neutron knockout. Finally, a comparison of argon-to-carbon cross-section ratios is performed utilizing fluxes from SBND and MiniBooNE.

Pando, Nathan [Fermilab]↗

DOE OSTI2021

Effects of Carbonate Minerals on Shale-Hydraulic Fracturing Fluid Interactions in the Marcellus Shale

Natural gas extracted from tight shale formations, such as the Marcellus Shale, represents a significant and developing front in energy exploration. By fracturing these formations using pressurized fracturing fluid, previously unobtainable hydrocarbon reserves may be tapped. While pursuing this resource, hydraulic fracturing operations leave chemically complex fluids in the shale formation for at least two weeks. This provides a substantial opportunity for the hydraulic fracturing fluid (HFF) to react with the shale formation at reservoir temperature and pressure. In this study, we investigated the effects of the carbonates on shale-HFF reactions with a focus on the Marcellus Shale. We performed autoclave experiments at high temperature and pressure reservoir conditions using a carbonate-rich and a decarbonated or carbonate-free version of the same shale sample. We observed that carbonate minerals buffer the pH of the solution, which in turn prevents clay dissolution. Carbonate and bicarbonate ions also scavenge reactive oxidizing species (ROS), which prevents oxidation of shale organic matter and volatile organic compounds (VOCs). Carbonate-free samples also show higher pyrite dissolution compared to the carbonate-rich sample due to chelation reactions. This study demonstrates how carbonate minerals (keeping all other variables constant) affect shale-HFF reactions that can potentially impact porosity, microfracture integrity, and the release of heavy metals and volatile organic contaminants in the produced water.

58 GEOSCIENCES↗

DOE OSTI2024

Perspectives and Challenges in Bolide Infrasound Processing and Interpretation: A Focused Review with Case Studies

Infrasound sensing plays a critical role in the detection and analysis of bolides, offering passive, cost-effective global monitoring capabilities. Key objectives include determining the timing, location, and yield of these events. Achieving these goals requires a robust approach to detect, analyze, and interpret rapidly moving elevated sources such as bolides (also re-entry). In light of advancements in infrasonic methodologies, there is a need for a comprehensive overview of the characteristics that distinguish bolides from other infrasound sources and methodologies for bolide infrasound analysis. This paper provides a focused review of key considerations and presents a unified framework to enhance infrasound processing approaches specifically tailored for bolides. Three representative case studies are presented to demonstrate the practical application of infrasound processing methodologies and deriving source parameters while exploring challenges associated with bolide-generated infrasound. These case studies underscore the effectiveness of infrasound in determining source parameters and highlight interpretative challenges, such as variations in signal period measurements across different studies. Future research should place emphasis on improving geolocation and yield accuracy. This can be achieved through rigorous and systematic analyses of large, statistically significant samples of such events, aiming to resolve interpretative inconsistencies and explore the causes for variability in signal periods and back azimuths. The topic described here is also relevant to space exploration involving planetary bodies with atmospheres, such as Venus, Mars, and Titan.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Characterization of U(VI)-Bearing Precipitates Produced by Ammonia Gas Injection Technology for Unsaturated Sediments - 16600

The processing of irradiated fuel to extract plutonium for the nuclear arsenal has resulted in a legacy of uranium contamination in the vadose zone (VZ) of the Hanford 200 Area. This contamination is a potential source for groundwater contamination, posing a risk to receptors through water uptake from contaminated wells or discharges to surface water. The injection of reactive gases is an innovative technology being evaluated for reducing the mobility of radionuclide contaminants in the Hanford vadose zone. Ammonia (NH{sub 3}) gas in particular has been used to reduce uranium mobility in laboratory scale studies and is being evaluated for field scale application. The sediment of the Hanford vadose zone is composed of a complex of mineral phases including quartz, feldspar, mica, and calcium carbonates. The silica content in the 200 Area subsurface markedly outweighs the majority of elements, with aluminum following closely. The injection of ammonia gas into the vadose zone is associated with an increase in pH conditions as the gas partitions into the pore water. The resulting alkaline conditions significantly increase the solubility of some aluminum and silicate-containing minerals within the system. As pH decreases to natural conditions, the aluminosilicate minerals will precipitate, potentially coating and sequestering the uranium contaminants. Although previous laboratory scale tests have shown decreased uranium mobility, there are many questions regarding the application of the remediation method to 200 Area vadose zone conditions. In particular, additional testing is required to understand the impact of various environmental factors on the formation of uranium mineral phases with the application of the NH{sub 3} injection method. In order to answer some of the unknowns regarding this remediation technology for the 200 Area vadose zone, an effort was made to characterize the uranium-bearing precipitates being formed with the injection of ammonia gas. Rather than a sediment-water system, a synthetic pore water solution was prepared using the ion concentrations relevant to the 200 Area vadose zone. These solutions were limited to select constituents believed to play a major role in the remediation process. The use of this carefully composed solution allows for the thorough evaluation of the contribution the variable components make to the formation of the solid analyte. The characterization of solid samples was attempted using a host of complementary analytical techniques including scanning electron microscopy with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD). Though characterization of the samples is ongoing, the data produced thus far has allowed for the imaging and X-ray spectroscopy of the solid uranium phases produced as well as a tentative identification of cejkaite (Na{sub 4}(UO{sub 2})(CO{sub 3}){sub 3}) as the major uranium mineral phase. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Analyzing the Effects of the Interference between One- and Two-Body Currents on Neutrino-Nucleus Scattering in ACHILLES

Pando, Nathan [Fermilab]↗

DOE OSTI2026

Investigating Interference Term in DUNE And SBND Neutrino Interactions with ACHILLES

Understanding neutrino-nucleus interactions is critical for conducting precise neutrino oscillation ex- periments. However, uncertainties in neutrino-nucleus cross section measurements and our incomplete understanding of nuclear effects remain a significant challenge in neutrino physics. In this paper, we investigate contributions from quantum interference between one-body and two-body interactions in charged-current quasi-elastic (CCQE) neutrino scattering amplitudes, using the ACHILLES event gen- erator. Simulations are performed using muon neutrino flux from Fermilab’s Booster Neutrino Beam (BNB), as well as Long-Baseline Neutrino Facility (LBNF) flux. We observe the neutrino flux interact- ing with Argon nuclei as detected by the Short Baseline Near Detector (SBND) and DUNE Near Detector (DUNE-ND), both Liquid Argon Time Projection Chambers (LArTPC). We focus on one muon and one proton final states with cascade interactions. We analyze multiple experimental observables including outgoing kinematic variables, energy-momentum transfer variables, and Transverse Kinematic Imbalance (TKI) variables. In this study, we also investigate the effects of PRISM (a method of sampling flux from multiple off-axis angles which creates different neutrino energy spectra). We find that the ratio of in- terference to quasi-elastic contributions gives a non-flat distribution across a 0-3.5 GeV energy range, indicating that effects of interference vary with the neutrino energy sampled. Our ultimate goal is to reduce systematic uncertainties from neutrino interactions when conducting oscillation experiments by working to disentangle the effects of quantum interference from the quasi-elastic signature.

Serumaga, Peera [Fermilab; UC, San Diego] (ORCID:0↗

DOE OSTI2017

High-resolution H -band Spectroscopy of Be Stars with SDSS-III/APOGEE. II. Line Profile and Radial Velocity Variability

We report on the H -band spectral variability of classical Be stars observed over the course of the Apache Point Galactic Evolution Experiment (APOGEE), one of four subsurveys comprising SDSS-III. As described in the first paper of this series, the APOGEE B-type emission-line (ABE) star sample was culled from the large number of blue stars observed as telluric standards during APOGEE observations. In this paper, we explore the multi-epoch ABE sample, consisting of 1100 spectra for 213 stars. These “snapshots” of the circumstellar disk activity have revealed a wealth of temporal variability including, but not limited to, gradual disappearance of the line emission and vice versa over both short and long timescales. Other forms of variability include variation in emission strength, emission peak intensity ratios, and emission peak separations. We also analyze radial velocities (RVs) of the emission lines for a subsample of 162 stars with sufficiently strong features, and we discuss on a case-by-case basis whether the RV variability exhibited by some stars is caused by binary motion versus dynamical processes in the circumstellar disks. Ten systems are identified as convincing candidates for binary Be stars with as of yet undetected companions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

High-velocity CP2 stars in the Galactic halo

The second subclass of chemically peculiar stars, the CP2 stars, are early-type stars exhibiting anomalous abundances with variable line strengths possibly also accompanied by photometric variability that typically belong to the Galactic disk. However, a small fraction of these objects were recently found to be located far from the Galactic plane and are thought to belong to the Galactic halo, which is unexpected for this class of objects. Our study investigates the halo membership of the proposed halo CP2 star candidates based on their velocities and Galactic orbits, to determine their points of origin. In addition, we searched for further halo CP2 star candidates using an as-yet-unpublished sample of CP stars. Our analysis relied on the astrometry from the early third Gaia data release and radial velocities based on the spectroscopy from LAMOST and SDSS, which was also employed in spectral classification. The light variability of the confirmed CP2 stars in our sample was analyzed using data from the ZTF and ATLAS surveys. After filtering our initial sample using kinematic and spectroscopic criteria, we identified six CP2 stars with kinematical properties consistent with a halo membership. The orbits of these stars are in agreement with an origin in the Galactic disk where they were probably ejected through dynamical interactions or in the binary supernova scenario, making them the first runaway CP2 stars known.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Data-guided Multi-Map variables for ensemble refinement of molecular movies

Driving molecular dynamics simulations with data-guided collective variables offer a promising strategy to recover thermodynamic information from structure-centric experiments. In this study, the three-dimensional electron density of a protein, as it would be determined by cryo-EM or x-ray crystallography, is used to achieve simultaneously free-energy costs of conformational transitions and refined atomic structures. Unlike previous density-driven molecular dynamics methodologies that determine only the best map-model fits, our work employs the recently developed Multi-Map methodology to monitor concerted movements within equilibrium, non-equilibrium, and enhanced sampling simulations. Construction of all-atom ensembles along the chosen values of the Multi-Map variable enables simultaneous estimation of average properties, as well as real-space refinement of the structures contributing to such averages. Using three proteins of increasing size, we demonstrate that biased simulation along the reaction coordinates derived from electron densities can capture conformational transitions between known intermediates. The simulated pathways appear reversible with minimal hysteresis and require only low-resolution density information to guide the transition. The induced transitions also produce estimates for free energy differences that can be directly compared to experimental observables and population distributions. The refined model quality is superior compared to those found in the Protein Data Bank. We find that the best quantitative agreement with experimental free-energy differences is obtained using medium resolution density information coupled to comparatively large structural transitions. Practical considerations for probing the transitions between multiple intermediate density states are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Iodine Waste Form Corrosion: PNNL Summary Testing Report

A test method to correlate the laboratory corrosion behavior of iodine-containing waste forms (IWFs) to a conceptual long-term corrosion models is required. Several candidate methods have been evaluated previously, and each method presents unique challenges and limitations. Dynamic leach tests have emerged as the preferred candidate test method to evaluate IWFs and parameterize an eventual long-term corrosion model. This report was prepared in support of this effort to define the test suite to evaluate the corrosion of IWFs, with the goal of defining and parameterizing a conceptual long-term corrosion model. A review was presented highlighting the high degree of variability between the IWF corrosion data that is available in the literature and the need for a standardized test suite. The targeted test suite is composed of a single interval screening test, a dynamic leach test, and post-test solid characterization of the monolithic IWF samples. The data presented serves two purposes: to expand the range of IWFs evaluated with the test suite to assess method variability and to further understand the corrosion of IWFs to best inform conceptual long-term corrosion model development. A series of IWF types were included in the testing, including hot isostatically pressed Ag-mordenite, silver functionalized silica-based aerogels, iodosodalites (hot isostatic pressing, sintered, glass bonded ceramic), iodoapatite, tellurite glass and glass composite materials.

42 ENGINEERING↗

DOE OSTI2016

RADIAL VELOCITY MONITORING OF KEPLER HEARTBEAT STARS

Heartbeat stars (HB stars) are a class of eccentric binary stars with close periastron passages. The characteristic photometric HB signal evident in their light curves is produced by a combination of tidal distortion, heating, and Doppler boosting near orbital periastron. Many HB stars continue to oscillate after periastron and along the entire orbit, indicative of the tidal excitation of oscillation modes within one or both stars. These systems are among the most eccentric binaries known, and they constitute astrophysical laboratories for the study of tidal effects. We have undertaken a radial velocity (RV) monitoring campaign of Kepler HB stars in order to measure their orbits. We present our first results here, including a sample of 22 Kepler HB systems, where for 19 of them we obtained the Keplerian orbit and for 3 other systems we did not detect a statistically significant RV variability. Results presented here are based on 218 spectra obtained with the Keck/HIRES spectrograph during the 2015 Kepler observing season, and they have allowed us to obtain the largest sample of HB stars with orbits measured using a single instrument, which roughly doubles the number of HB stars with an RV measured orbit. The 19 systems measured here have orbital periods from 7 to 90 days and eccentricities from 0.2 to 0.9. We show that HB stars draw the upper envelope of the eccentricity–period distribution. Therefore, HB stars likely represent a population of stars currently undergoing high eccentricity migration via tidal orbital circularization, and they will allow for new tests of high eccentricity migration theories.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Impact of particle size on distribution and human exposure of flame retardants in indoor dust

Highlights: • Indoor dust from office/public microenvironments/cars were separated into 6 size fractions. • FR distribution was dependent on Kow/dust surface area/TOC/FR migration pathway. • OPFR bioaccessibility was 1.8–82%, bioaccessible PBDEs/NBFRs/DPs were < detection limit. • Human exposure to FR was dependent on dust particle size and bioaccessibility. The effect of dust particle size on the distribution and bioaccessibility of flame retardants (FRs) in indoor dust remains unclear. In this study, we analyzed 20 FRs (including 6 organophosphate flame retardants (OPFRs), 8 polybrominated diphenyl ethers (PBDEs), 4 novel brominated flame retardants (NBFRs), and 2 dechlorane plus (DPs)) in composite dust samples from offices, public microenvironments (PME), and cars in Nanjing, China. Each composite sample (one per microenvironment) was separated into 6 size fractions (F1–F6: 200–2000 µm, 150–200 µm, 100–150 µm, 63–100 µm, 43–63 µm, and 9). Bioaccessibility of FRs was measured by the physiologically-based extraction test, with OPFR bioaccessibility being 1.8–82% while bioaccessible PBDEs, NBFRs, and DPs were under detection limits due to their high hydrophobicity. The OPFR bioaccessibility in 200–2000 µm fraction was significantly higher than that of <43 µm fraction, but with no difference among the other four fractions. Risk assessment was performed for the most abundant OPFR-tris(2-chloroethyl) phosphate. The average daily dose (ADD) values were the highest for the <43 µm fraction for all three types of dust using total concentrations, but no consistent trend was found among the three types of dust if based on bioaccessible concentrations. Our results indicated that dust size impacted human exposure estimation of FRs due to their variability in distribution and bioaccessibility among different fractions. For future risk assessment, size selection for dust sampling should be standardized and bioaccessibility of FRs should not be overlooked.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Diagnostic assessment of reservoir response to fracturing: a case study from Hydraulic Fracturing Test Site (HFTS) in Midland Basin

Abstract This paper outlines a data collection and diagnostics case study involving multiple horizontal shale wells. We look at well production profiles using rate transient analysis, differences in near wellbore complexity, geologic variations within the area of interest, as well as compositional differences in the rocks based on cores obtained from within the stimulated reservoir. The Hydraulic Fracturing Test Site is a multi-well experiment involving stimulation of unconventional shale wells in the southeastern Midland portion of the Permian Basin. The targeted formations include both the upper as well as the middle Wolfcamp formations, also referred alternatively as Wolfcamp A and Wolfcamp B. Data integration and analysis shared in this paper help us understand the various geologic controls impacting well productivity, particularly the wide variance observed between the Wolfcamp A and Wolfcamp B formations. Rate transient analysis indicates similar system permeabilities for stimulated wells. However, we observe higher effective fracture half-lengths for upper Wolfcamp wells. Using observations from 3D seismic interpretations (such as pad scale faults) as well as petrophysical and image log data, we highlight the substantial differences in stimulation as we move along the well laterals from the heel toward the toe sections. These differences are further reconciled with observations from zones with high data density at the core locations through stimulated rock, as well as independent data such as microseismic emissions. At the test site, Wolfcamp A was found to be relatively quartz rich with significant heterogeneity whereas Wolfcamp B is richer in clay and organic content. This impacts the geomechanical characteristics of the rock mass with much higher natural fracture density in the shallower interval. Thus, the fracture growth is more uniform in the deeper interval and more heterogeneous with branching likely in upper interval. Increased complexity also leads to consistently better productivity from the wells in the shallower interval as demonstrated from RTA results. This case study is unique because it provides valuable insights from actual sampling of the stimulated zones in hydraulically fractured wells and helps understand impact of various factors that contribute toward variability in well production. The findings from this study provides insights into need for optimization of completion designs in the various Wolfcamp landing zones, such as optimization of cluster or fracture spacing in various Wolfcamp intervals. In addition, it provides a useful template for data collection and research direction in future field test sites of similar nature in unconventional reservoirs.

Energy & Fuels↗

DOE OSTI2023

The engineered single guide RNA structure as a biomarker for gene-editing reagent exposure

Abstract CRISPR arrays and CRISPR-associated (Cas) proteins comprise a prevalent adaptive immune system in bacteria and archaea. These systems defend against exogenous parasitic mobile genetic elements. The adaption of single effector CRISPR-Cas systems has massively facilitated gene-editing due to the reprogrammable guide RNA. The guide RNA affords little priming space for conventional PCR-based nucleic acid tests without foreknowledge of the spacer sequence. Further impeding detection of gene-editor exposure, these systems are derived from human microflora and pathogens ( Staphylococcus pyogenes , Streptococcus aureus , etc.) that contaminate human patient samples. The single guide RNA—formed from the CRISPR RNA (crRNA) and transactivating RNA (tracrRNA)—harbors a variable tetraloop sequence between the two RNA segments, complicating PCR assays. Identical single effector Cas proteins are used for gene-editing and naturally by bacteria. Antibodies raised against these Cas proteins are unable to distinguish CRISPR-Cas gene-editors from bacterial contaminant. To overcome the high potential for false positives, we have developed a DNA displacement assay to specifically detect gene-editors. We leveraged the single guide RNA structure as an engineered moiety for gene-editor exposure that does not cross-react with bacterial CRISPRs. Our assay has been validated for five common CRISPR systems and functions in complex sample matrices.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Efficient surrogate modeling methods for large-scale Earth system models based on machine-learning techniques

Abstract. Improving predictive understanding of Earth system variability and change requires data–model integration. Efficient data–model integration for complex models requires surrogate modeling to reduce model evaluation time. However, building a surrogate of a large-scale Earth system model (ESM) with many output variables is computationally intensive because it involves a large number of expensive ESM simulations. In this effort, we propose an efficient surrogate method capable of using a few ESM runs to build an accurate and fast-to-evaluate surrogate system of model outputs over large spatial and temporal domains. We first use singular value decomposition to reduce the output dimensions and then use Bayesian optimization techniques to generate an accurate neural network surrogate model based on limited ESM simulation samples. Our machine-learning-based surrogate methods can build and evaluate a large surrogate system of many variables quickly. Thus, whenever the quantities of interest change, such as a different objective function, a new site, and a longer simulation time, we can simply extract the information of interest from the surrogate system without rebuilding new surrogates, which significantly reduces computational efforts. We apply the proposed method to a regional ecosystem model to approximate the relationship between eight model parameters and 42 660 carbon flux outputs. Results indicate that using only 20 model simulations, we can build an accurate surrogate system of the 42 660 variables, wherein the consistency between the surrogate prediction and actual model simulation is 0.93 and the mean squared error is 0.02. This highly accurate and fast-to-evaluate surrogate system will greatly enhance the computational efficiency of data–model integration to improve predictions and advance our understanding of the Earth system.

58 GEOSCIENCES↗

DOE OSTI2018

Synthesis route attribution of sulfur mustard by multivariate data analysis of chemical signatures

A multivariate model was developed here to attribute samples to a synthetic method used in the production of sulfur mustard (HD). Eleven synthetic methods were used to produce 66 samples for model construction. Three chemists working in both participating laboratories took part in the production, with the aim to introduce variability while reducing the influence of laboratory or chemist specific impurities in multivariate analysis. A gas chromatographic/mass spectrometric data set of peak areas for 103 compounds was subjected to orthogonal partial least squares - discriminant analysis to extract chemical attribution signature profiles and to construct multivariate models for classification of samples. For one- and two-step routes, model quality allowed the classification of an external test set (16/16 samples) according to synthesis conditions in the reaction yielding sulfur mustard. Classification of samples according to first-step methodology was considerably more difficult, given the high purity and uniform quality of the intermediate thiodiglycol produced in the study. Model performance in classification of aged samples was also investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Stochastic modeling and statistical calibration with model error and scarce data

This paper introduces a procedure to assess the predictive accuracy of stochastic models subject to model error and sparse data. Model error is introduced as uncertainty on the coefficients of appropriate polynomial chaos expansions (PCE). The error associated with finite sample size allows us to conceive of these coefficients as statistics of the data that we describe as random variables whose influence on output quantities of interest is evaluated through the extended polynomial chaos expansion (EPCE). A Bayesian data assimilation scheme is introduced to update these expansions by considering the resulting nested chaos expansion as a hierarchical probabilistic model. Stochastic models of quantities of interest (QoI) are thus constructed and efficiently evaluated. Here, the Metropolis–Hastings Markov chain Monte Carlo procedure is used to sample the posterior. Two illustrative analytical and numerical problems are used to demonstrate the proposed approach.

Bayesian inference↗