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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Mars 2020 Coring Drill: Prototype Testing and Analysis

The Mars 2020 rover will carry a new subsystem to collect and prepare Martian rocks and regolith (loose, unconsolidated) samples. This includes a rotary percussive coring drill and a set of sample tubes. About 30 of these sample tubes will be deposited at select locations for return on a potential future sample-retrieval mission. In laboratories on Earth, specimens from Mars could be analyzed for evidence of past life on Mars and possible health hazards for future human missions. Hardware and control algorithms for the coring drill are based heavily on testing. Results from testing of prototype hardware are used to refine the design

Kreichbaum, Kristopher↗
NASA NTRS2014

Coordinated Microanalyses of Seven Particles of Probable Interstellar Origin from the Stardust Mission

Stardust, a NASA Discovery-class mission, was the first sample-return mission to return solid samples from beyond the Moon. Stardust was effectively two missions in one spacecraft: it returned the first materials from a known primitive solar system body, the Jupiter-family comet Wild 2; Stardust also returned a collector that was exposed to the contemporary interstellar dust stream for 200 days during the interplanetary cruise. Both collections present severe technical challenges in sample preparation and in analysis. By far the largest collection is the cometary one: approximately 300 micro g of material was returned from Wild 2, mostly consisting of approx. 1 ng particles embedded in aerogel or captured as residues in craters on aluminum foils. Because of their relatively large size, identification of the impacts of cometary particles in the collection media is straightforward. Reliable techniques have been developed for the extraction of these particles from aerogel. Coordinated analyses are also relatively straightforward, often beginning with synchrotron-based x-ray fluorescence (S-XRF), X-ray Absorption Near-Edge Spectoscopy (XANES) and x-ray diffraction (S-XRD) analyses of particles while still embedded in small extracted wedges of aerogel called ``keystones'', followed by ultramicrotomy and TEM, Scanning Transmission X-ray Microscopy (STXM) and ion microprobe analyses (e.g., Ogliore et al., 2010). Impacts in foils can be readily analyzed by SEM-EDX, and TEM analysis after FIB liftout sample preparation. In contrast, the interstellar dust collection is vastly more challenging. The sample size is approximately six orders of magnitude smaller in total mass. The largest particles are only a few pg in mass, of which there may be only approx.10 in the entire collection. The technical challenges, however, are matched by the scientific importance of the collection. We formed a consortium carry out the Stardust Interstellar Preliminary Examination (ISPE) to carry out an assessment of this collection, partly in order to characterize the collection in sufficient detail so that future investigators could make well-informed sample requests. The ISPE is the sixth PE on extraterrestrial collections carried out with NASA support. Some of the basic questions that we asked were: how many impacts are there in the collector, and what fraction of them have characteristics consistent with extraterrestrial materials? What is the elemental composition of the rock-forming elements? Is there crystalline material? Are there organics? Here we present coordinated microanalyses of particles captured in aerogel, using S-FTIR, S-XRF, STXM, S-XRD; and coordinated microanalyses of residues in aluminum foil, using SEMEDX, Auger spectroscopy, STEM, and ion microprobe. We discuss a novel approach that we employed for identification of tracks in aerogel, and new sample preparation techniques developed during the ISPE. We have identified seven particles - three in aerogel and four in foils - that are most consistent with an interstellar origin. The seven particles exhibit a large diversity in elemental composition. Dynamical evidence, supported supported by laboratory simulations of interstellar dust impacts in aerogel and foils, and numerical modeling of interstellar dust propagation in the heliosphere, suggests that at least some of the particles have high optical cross-section, perhaps due to an aggregate structure. However, the observations are most consistent with a variety of morphologies

Westphal, Andrew J.↗
DOE OSTI2025

Signatures of enhanced superconducting properties in niobium cavities

Superconducting radio-frequency (SRF) niobium cavities are critical for modern particle accelerators, as well as for advancing superconducting quantum systems and enabling ultrasensitive searches for new physics. In this work, we report a systematic observation of an anomalous frequency dip in Nb cavities, which occurs at temperatures just below the critical temperature (𝑇𝑐 ), indicative of enhanced superconducting properties at 𝑇 ≪ 𝑇 𝑐 . The magnitude of this dip is strongly correlated with the rf surface resistance, impurity distribution near the surface, and 𝑇𝑐 . Additionally, we report measurements of the coherence peak in the ac conductivity of two Nb SRF cavities processed using distinct methods. By comparing recent theories developed to model this experimental data, we show that the frequency-dip feature, larger coherence peak height, and reduction in the temperature-dependent surface resistance with rf current occur at minimal but finite levels of disorder.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Site 200 #1400 Block Area New Trailers Project, Soil Sampling and Analysis Plan/Quality Assurance Plan

Lawrence Livermore National Laboratory's (LLNL) Project Management Office (PMO) is proposing to install a series of modular trailers and install associated underground utilities in the 1400 Block at the Livermore Site. This Sampling and Analysis Plan (SAP) outlines the processes and procedures to collect environmental and geotechnical soil samples from the project area and to send the samples to the appropriate laboratory or laboratories for analysis or testing. The resulting environmental laboratory data will determine whether excavated soils can be reused on the project, or which type of landfill or landfills the soils may be sent for disposal. This SAP has been prepared and is organized to be consistent with LLNL's Soils Screening and Management Plan (SSMP) (LLNL, 2019), as well as the U.S. Environmental Protection Agency's (EPA) Data Quality Objectives programs (EPA, 2006).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Sludge Batch 10 (SB10) Acceptance Evaluation: Radionuclide Concentrations in Tank 51 Washed Qualification Sample

Savannah River National Laboratory (SRNL) has been tasked with the radionuclide characterization of the washed Sludge Batch 10 (SB10) qualification sample. The washed SB10 qualification sample is based on SRR Engineering guidance and the sample slurry is expected to be similar in composition to Tank 51 slurry after final preparations for transfer to Tank 40. Forty-four radionuclides along with total alpha and beta activity have been reported herein. These radionuclide measurements are required for the Defense Waste Processing Facility (DWPF) Radiological Evaluation Program, DWPF Technical Safety Requirements (TSR)/Waste Acceptance Criteria (WAC) Evaluation, and the DWPF Solid Waste Characterization Program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2004

Evaluation of Rock Powdering Methods to Obtain Fine-grained Samples for CHEMIN, a Combined XRD/XRF Instrument

A miniature XRD/XRF (X-ray diffraction / X-ray fluorescence) instrument, CHEMIN, is currently being developed for definitive mineralogic analysis of soils and rocks on Mars. One of the technical issues that must be addressed to enable remote XRD analysis is how best to obtain a representative sample powder for analysis. For powder XRD analyses, it is beneficial to have a fine-grained sample to reduce preferred orientation effects and to provide a statistically significant number of crystallites to the X-ray beam. Although a two-dimensional detector as used in the CHEMIN instrument will produce good results even with poorly prepared powder, the quality of the data will improve and the time required for data collection will be reduced if the sample is fine-grained and randomly oriented. A variety of methods have been proposed for XRD sample preparation. Chipera et al. presented grain size distributions and XRD results from powders generated with an Ultrasonic/Sonic Driller/Corer (USDC) currently being developed at JPL. The USDC was shown to be an effective instrument for sampling rock to produce powder suitable for XRD. In this paper, we compare powder prepared using the USDC with powder obtained with a miniaturized rock crusher developed at JPL and with powder obtained with a rotary tungsten carbide bit to powders obtained from a laboratory bench-scale Retsch mill (provides benchmark mineralogical data). These comparisons will allow assessment of the suitability of these methods for analysis by an XRD/XRF instrument such as CHEMIN.

Chipera, S. J.↗
DOE OSTI2025

Uncertainty improvement of 22 Na based radioactive tracer dilution for determining total mass of pyroprocessing molten salt systems by 154 Eu removal

To determine the total salt mass of the molten salt systems for pyroprocessing spent nuclear fuels, a 22 Na based radioactive tracer dilution was studied in Idaho National Laboratory in recent years. This 22 Na based RTD technique was deemed feasible, but due to the gamma energy peak of 22 Na coinciding with one of the energy peaks of 154 Eu radioisotope in the molten salt, the uncertainty of the 22 Na radioactivity in the 22 Na-spiked salt samples was quite high. To improve the uncertainty of the 22 Na based RTD technique, we proposed to chemically remove the 154 Eu of the salt samples by DGA resin for gamma spectroscopy. The effectiveness of removing 154 Eu on uncertainty improvement was evaluated. Furthermore, it was found that (1) the 154 Eu fission product effect on the uncertainty and detection limit can be effectively eliminated by chemically removing the 154 Eu during the salt sample preparation and (2) the uncertainty of 22 Na radioactivity in the salt samples for electrorefining was significantly improved from 13% to 2%, showing the potential of practical engineering application of 22 Na based RTD as a safeguards technique for molten salt systems for pyroprocessing spent nuclear fuels.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Plutonium Age Dating Interlaboratory Comparison Overview - Project Design, Sample Preparation, and Results [Slides]

Project Design – How do you validate measured Pu model age? There are no certified reference materials (CRMs) that are certified for Pu model age or purification dates. There are no Am isotopic CRMs - IRMM 0243 243 Am spike has 241 Am impurity that can be used; Community working toward "consensus ages." This project executed and evaluated results from a Pu age dating interlaboratory comparison with six IAEA NWAL participant laboratories. It also ran the first quality control evaluation of single-picogram to sub-picogram scale interlaboratory 241 Am assay measurements from cotton swipe matrices. Results are promising, with a majority of 241 Am/ 241 Pu model age results agree to within 1 to 4 years. The calculated 241 Am assay results show interlaboratory variability, expanded percent uncertainties on calculated consensus 241 Am concentrations were: PuAge-S1 = 3.1 %, PuAge-S2 = 23 %, and PuAge-S3 = 26 %. Data can be used to investigate laboratory methods and improve precision and accuracy of 241 Pu and 241 Am assay for future campaigns.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Clean quartz matters for cosmogenic nuclide analyses: An exploration of the importance of sample purity using the CRONUS-N reference material

We report reference materials are key for assessing inter-laboratory variability and measurement quality, and for placing analytical uncertainty bounds on sample analyses. Here, we investigate four years of data resulting from repeated processing of the CRONUS-N reference material for cosmogenic 10 Be and 26 Al analyses. At University of Vermont, we prepared a CRONUS-N aliquot with most of our sample batches from 2013 to 2017; these reference material samples were then distributed to four different accelerator mass spectrometry facilities, yielding 73 10 Be analyses and 58 26 Al analyses. We determine CRONUS-N 10 Be concentrations of (2.26 ± 0.14) x 10 5 atoms g -1 (n = 73, mean, 1 SD) and 26 Al concentrations of (1.00 ± 0.08) x 10 6 atoms g -1 (n = 58, mean, 1 SD). We find a reproducibility of 6.3% for 10 Be and 7.7% for 26 Al (relative standard deviations). We also document highly variable 27 Al and Mg concentrations and a 10 Be dispersion twice as large as the mean AMS analytic uncertainty. Analyses of the CRONUS-N material with and without density separation demonstrate that non-quartz minerals are present in the material and have a large impact on measured concentrations of 27 Al, 10 Be, and impurities; these non-quartz minerals represent only a very small portion of the total mass (0.6–0.8%) but have a disproportionally large effect on the resulting data. Our results highlight the importance of completely removing all non-quartz mineral phases from samples prior to Be/Al extraction for the determination of in situ cosmogenic 10 Be and 26 Al concentrations.

58 GEOSCIENCES↗
DOE OSTI2025

193 mIr/ 192 Ir ratio from irradiation with various NCERC critical assemblies

Eight irradiations of K 2 IrCl 6 pellets were carried out with three critical assemblies: Flattop-Oy, Flattop-Pu and Godiva IV. One of the irradiations was performed with three pellets at different locations of the critical assembly, while the other irradiations with pellets at the center, but operating the critical assembly at different power and, respectively, different neutron flux. Counting samples were prepared from the irradiated pellets and X-ray spectra measured with silicone drift detectors. The 193 mIr/ 192 Ir ratio is reported for each irradiation.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2015

Low-Latency Teleoperations for Human Exploration and Evolvable Mars Campaign

NASA has been analyzing a number of mission concepts and activities that involve low-latency telerobotic (LLT) operations. One mission concept that will be covered in this presentation is Crew-Assisted Sample Return which involves the crew acquiring samples (1) that have already been delivered to space, and or acquiring samples via LLT from orbit to a planetary surface and then launching the samples to space to be captured in space and then returned to the earth with the crew. Both versions of have key roles for low-latency teleoperations. More broadly, the NASA Evolvable Mars Campaign is exploring a number of other activities that involve LLT, such as: (a) human asteroid missions, (b) PhobosDeimos missions, (c) Mars human landing site reconnaissance and site preparation, and (d) Mars sample handling and analysis. Many of these activities could be conducted from Mars orbit and also with the crew on the Mars surface remotely operating assets elsewhere on the surface, e.g. for exploring Mars special regions and or teleoperating a sample analysis laboratory both of which may help address planetary protection concerns. The operational and technology implications of low-latency teleoperations will be explored, including discussion of relevant items in the NASA Technology Roadmap and also how previously deployed robotic assets from any source could subsequently be used by astronauts via LLT.

crew autonomy↗
DOE OSTI2020

Micro- and nano-scale techniques to explore bacteria and fungi interactions with silicate minerals

Biogeochemical interfaces such as bacteria-mineral, fungi-mineral, and water-mineral are hot spots for important processes and reactions in all environments. Studying these interfaces are useful over a range of spatial and temporal scales in order to understand elemental cycles, soil formation, restoration, and bioremediation. Advancement of micro- and nano-scale techniques lead to new discoveries about reactions and interactions at the heterogeneous interface of bacteria, fungi, and minerals. The current state-of-art of analytical techniques allows to study solid, liquid, and gas phases and their interactions with biological components and often permits simultaneous study of chemical and physical properties in a site-specific manner. Improved techniques not only increased spatial and temporal resolution with site specificity but also decreased sample preparation, artifact generation, sample size requirements and analytical time. There are limitations and challenges that still need to be overcome while studying the very heterogeneous microbe-mineral interface, but improved accessibility to beam time at the synchrotron facilities and instrument time at the user laboratories offer some solutions. This review chapter focuses on a subset of the available micro- and nano-scale techniques: electron and atomic force microscopy, and X-ray based spectroscopy of traditional and synchrotron-based applications.

Slicate minerals, microscopy, microbes↗
DOE OSTI2023

University Coalition for Fossil Fuel Energy Research

Following a nationwide open competition, the University Coalition for Fossil Energy Research (UCFER) was established in October 2015 through a cooperative agreement between Penn State and the Department of Energy (DOE) National Energy Technology Laboratory (NETL). Penn State lead UCFER with the objective of advancing basic and applied research for clean and low-carbon energy based on fossil fuels in support of the DOE’s mission. UCFER focused on research that improves the efficiency of production and use of fossil energy resources, while minimizing the environmental impacts and reducing greenhouse gas emissions. Penn State lead a team of nine universities (Massachusetts Institute of Technology, The Pennsylvania State University, Princeton University, Texas A&M University, University of Kentucky, University of Southern California, The University of Tulsa, University of Wyoming, and Virginia Polytechnic and State University) during the competition stage, adding seven more universities in 2017 (Carnegie Mellon University, Louisiana State University, The Ohio State University, University of North Dakota, University of Pittsburgh, University of Utah, and West Virginia University). This Coalition exhibited a wide geographical distribution across the U.S. bringing a wide variety of fossil energy expertise. This national university alliance was a major collaborative effort with NETL to address specific topics of R&D in NETL’s mission area, which involved one or more of NETL’s five core competencies (Geologic and Environmental Systems, Materials Engineering and Manufacturing, Energy Conversion Engineering, Systems Engineering and Analysis, and Computational Science and Engineering). The first five to six months of the project was the definitization stage. During this period, Penn State worked closely with NETL to finalize the Coalition organizational structure and By- Laws, prepare a statement of substantial involvement and a statement of project objectives, and develop operations and membership plans. A major component of this stage included preparing an execution plan to solicit research, evaluate proposals, recommend selected projects to NETL, and award projects. In addition, a plan was prepared to monitor projects, review projects, disseminate knowledge from research projects and develop an online system for Coalition research portfolio management. This included developing a website and several databases. The first of six rounds of solicitations started in mid-2016. Projects from the sixth solicitation started February 1, 2021, and ended January 31, 2023. Projects that were selected represented twelve technology lines. Approximately $16.6 million in funding was available for the six solicitations. Most of the funding was provided by DOE, Office of Fossil Energy (DOEFE) with the DOE Fuel Cells Technologies Office (DOE-FCTO) providing funding for a few projects. Coalition universities submitted 259 proposals in response to the solicitations, requesting approximately $67.0 million in funding, and forty-three projects were selected. However, one project withdrew after the principal investigator left the university. The management of the Coalition projects was a major activity by Penn State. Managing the Coalition projects consisted of monitoring the projects, reviewing the projects through annual technical review meetings, disseminating knowledge from the research projects, and developing an online system for Coalition research portfolio management. Penn State’s OMT monitored projects to ensure that all milestones (technical, schedule, budget) were met, expenditures were allowable, cost share (when applicable) were reported, and all technical reports were submitted. The OMT also posted the technical reports electronically on a secure members-only website for access and review by the Coalition members. Disseminating knowledge from the research projects was done through a website, newsletters, various meetings, conferences, journal articles, publicity/press releases, and project summaries that were prepared after each project was completed. Penn State kept NETL apprised of UCFER progress through quarterly reports (thirtyone were submitted by Penn State), verbal and written communications, yearly updates at the annual technical review meetings, and cost accrual reports. The UCFER project had a significant impacty. The UCFER program established the first national university alliance in fossil energy research with a major collaboration effort with DOE NETL that addressed specific topics in NETL’s research and development mission areas. It generated inter-university collaborations, which was another program interest. Twenty-two out of 259 proposals contained collaborations (≈8.5%) and three of forty-two funded projects involved inter-university collaborations (≈7.0%). The forty-two funded projects provided support at fourteen universities involving 269 personnel. Research was conducted by 106 faculty, 115 graduate and undergraduate students, forty-six research staff and post-doctoral scholars, and two visiting scholars. Students and post-doctoral scholars were also on-site at NETL through CRADAs. In addition, non-Coalition participants included six universities and sixteen companies and national laboratories. The non-Coalition participants were involved as subcontractors, providers of cost share, performed unpaid consultation and sample analysis, served as advisory board members, or were providers of samples and materials for testing. UCFER also produced visibility in that fifty-six refereed journal articles were published, fifty-seven conference papers and twenty-three posters were prepared, 190 presentations were given, eight patent applications were filed, two books/book chapters were written, and ten software codes were developed. Collaboration between NETL and the individual projects was a major requirement for all funded projects. This included NETL staff time to support collaboration, consultation, technical guidance, sample preparation and analysis, internships at NETL, on-site testing and equipment usage by Coalition participants at NETL, co-mentoring students, and coauthoring journal articles and conference papers. Collaboration was impacted by COVID-19 in that not all on-site activities could be performed. NETL personnel were coauthors on eight of the conference papers (fourteen percent of the conference papers that were prepared) and seventeen of the journal articles (thirty percent of the journal articles that were prepared). A website was developed for an online proposal solicitation and review process and to provide exposure to UCFER. A website analysis highlighted the large amount of member and general public interest in UCFER by interpreting access statistics from March 2016 through June 2023. Visitors to the site originated from many different organizations, businesses, and countries. The website provided a means to disseminate information to both the general public and the UCFER members and was successfully used for outreach activities. In addition, NETL required that RFP release, proposal submission, and proposal reviews all be performed online. Penn State successfully developed these capabilities in a secure section of the website, which were used throughout the UCFER project. It is recognized that each project had its technical successes. In addition, highlighted successes were compiled and summarized from the research projects. Information was requested from the PIs of completed projects. In addition, Penn State’s Operations Management Team reviewed subcontract reports to identify project successes. Examples of information requested from PIs included (not all-inclusive): new projects that have been funded as a result of UCFER funding; new commercial products; establishment of a new center; new patent; new software; best paper awards; highly-cited work; and graduate student successes. A total of forty-eight highlighted successes were reported.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

PIE-Enabled Study of Aqueous Corrosion & Zr Hydriding in Cr-Coated Cladding: M3GV-23PN0101132

Chromium-coated zirconium alloy cladding is under investigation as an accident-tolerant fuel (ATF) concept to extend performance to higher burnups via improved oxidation resistance and reduced hydrogen pickup. However, hydrothermal corrosion behavior and hydrogen transport mechanisms governing in-service hydriding of these coatings remain poorly understood. In a collaborative study between Pacific Northwest National Laboratory (PNNL), Idaho National Laboratory (INL), and the University of Huddersfield, cold spray (CS) and physical vapor deposition (PVD) Cr-coated Optimized ZIRLO™ cladding samples were characterized after exposure to PWR-simulated water chemistry under both in-core (neutron irradiation) and out-of-core (aqueous-only) conditions at the MIT Research Reactor. Multi-scale characterization was performed independently at PNNL and INL to evaluate coating integrity, microstructural evolution, Cr/Zr interface chemistry, and hydride formation. Both laboratories observed a consistent divergence in hydriding behavior: out-of-core CS Cr-coated cladding exhibited elevated hydride concentrations exceeding those of uncoated cladding, whereas in-core CS samples showed substantially suppressed hydriding. In-core specimens also displayed irradiation-specific features, including nanoscale voids within the Cr coating and radiation-induced segregation clusters in the Zr substrate. CS coatings retained an interdiffusion-free Cr/Zr bond with no intermetallic layer, whereas PVD coatings exhibited inferior quality with visible cracks and pores. An automated image-based hydride quantification method systematically overestimated bulk hydrogen content relative to inert gas fusion measurements, underscoring the need for standardized sample preparation and reference standards. Interpretation of hydride nucleation and growth is complicated by the open inner-diameter of the specimens, which provides additional hydrogen pathways. The results motivate further foundational studies to support predictive models of hydrothermal corrosion and hydrogen transport in unirradiated and irradiated Cr-coated cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

A Laboratory-driven Multiscale Investigation of X-Ray Induced Mass Loss and Photochemical Evolution in Cosmic Carbon and Silicate Dust

We present the results of an integrated laboratory and modeling investigation into the impact of stellar X-rays on cosmic dust. Carbonaceous grains were prepared in a cooled (< 200 K) supersonic expansion from aromatic molecular precursors, and were later irradiated with 970 eV X-rays. Silicate (enstatite) grains were prepared via laser ablation, thermally annealed, and later irradiated with 500 eV X-rays. Infrared spectra of the 3.4 μm band of the carbon sample prepared with benzene revealed 84% ± 5% band area loss for an X-ray dose of 5.2 x 10 23 eV.cm -2 . Infrared spectra of the 8 -12 μm Si-O band of the silicate sample revealed band area loss up to 63% ± 5% for doses of 2.3 x 10 23 eV.cm -2 . A hybrid Monte Carlo particle trajectory approach was used to model the impact of X-rays and ensuing photoelectrons, Auger and collisionally ionized electrons through the bulk. As a result of x-ray ionization and ensuing Coulomb explosions on surface molecules, the calculated mass loss is 60% for the carbonaceous sample and 46% for the silicate sample, within a factor of 2 of the IR band loss, supporting an X-ray induced mass-loss mechanism. We apply the laboratory X-ray destruction rates to estimate the lifetimes of dust grains in protoplanetary disks surrounding 1 M ⊙ and 0.1 M ⊙ G and M stars. In both cases, X-ray destruction timescales are short (a few million years) at the disk surface, but are found to be much longer than typical disk lifetimes (≳10 Myr) over the disk bulk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

133Xe Noble Gas Mass Spectrometry Measurement for High Purity Germanium Detector Performance Verification

Idaho National Laboratory produces quality control standards for laboratories that operate xenon radionuclide monitoring systems. Activities reported with each quality control standard are quantified using high purity germanium detectors. A collection of measurement capabilities are being set up at Idaho National Laboratory to establish an in-house high purity germanium detector performance verification system, with noble gas mass spectrometry being one of these measurement capabilities. The first noble gas mass spectrometry and high purity germanium measurement comparison is presented here. A Xe-133 gas sample was prepared and the activity was quantified with high purity germanium detectors. The Xe-133 sample was diluted with a known quantity of isotopically enriched Xe-126 gas; the resulting Xe-133 : Xe-126 atom ratio was calculated to be 1.15x10-4 +/- 2% at reference time t. An aliquot of this gas sample containing approximately 10 million Xe-133 atoms was introduced into a ThermoFisher Scientific Helix MC Plus noble gas mass spectrometer for analysis. The measured Xe-133 : Xe-126 atom ratio was determined to be 1.10x10-4 +/- 2% (1-sigma uncertainty) at reference time t, about 4.3% lower than the atom ratio determined with the measured high purity germanium activity.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2025

Dataset for manuscript "Equipartition and the temperature of maximum density of TIP4P/2005 water"

We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps 0.25, 0.50, 1.00, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but differ from those obtained using time-steps that have been shown earlier to lead to a breakdown of equipartition. The temperature of maximum density (TMD) is 277.15 K with time-step 0.25 or 0.50 fs, but is shifted to progressively lower values for longer time-steps, a trend that holds for different thermostat/barostat combinations. Enhancing the water-water dispersion interaction, as has been recommended for simulating disordered proteins in TIP4P/2005, degrades the description of the liquid-vapor phase envelope. We present a simple physically transparent reasoning to highlight the separation of the time-scales between translational and rotational motion. We also develop a metric, Chi, that we term the equipartition anomaly, to detect equipartition violations in simulations that include molecules that are treated as rigid objects. Calculating Chi is shown to be straightforward and sensitive to equipartition violations. A key takeaway from this study is that using sufficiently short time-steps (less than or equal to 0.5 fs) to preserve equipartition is essential for obtaining meaningful liquid water properties and for producing reliable simulation data, as correct-ensemble sampling is fundamental to ensure reproducibility across codes and simulation alogrithms. The included dataset provides the raw data used in the preparation of the graphs noted in the manuscript.

36 MATERIALS SCIENCE↗
DOE OSTI2021

VirION2: a short- and long-read sequencing and informatics workflow to study the genomic diversity of viruses in nature

Microbes play fundamental roles in shaping natural ecosystem properties and functions, but do so under constraints imposed by their viral predators. However, studying viruses in nature can be challenging due to low biomass and the lack of universal gene markers. Though metagenomic short-read sequencing has greatly improved our virus ecology toolkit—and revealed many critical ecosystem roles for viruses—microdiverse populations and fine-scale genomic traits are missed. Some of these microdiverse populations are abundant and the missed regions may be of interest for identifying selection pressures that underpin evolutionary constraints associated with hosts and environments. Though long-read sequencing promises complete virus genomes on single reads, it currently suffers from high DNA requirements and sequencing errors that limit accurate gene prediction. Here we introduce VirION2, an integrated short- and long-read metagenomic wet-lab and informatics pipeline that updates our previous method (VirION) to further enhance the utility of long-read viral metagenomics. Using a viral mock community, we first optimized laboratory protocols (polymerase choice, DNA shearing size, PCR cycling) to enable 76% longer reads (now median length of 6,965 bp) from 100-fold less input DNA (now 1 nanogram). Using a virome from a natural seawater sample, we compared viromes generated with VirION2 against other library preparation options (unamplified, original VirION, and short-read), and optimized downstream informatics for improved long-read error correction and assembly. VirION2 assemblies combined with short-read based data (‘enhanced’ viromes), provided significant improvements over VirION libraries in the recovery of longer and more complete viral genomes, and our optimized error-correction strategy using long- and short-read data achieved 99.97% accuracy. In the seawater virome, VirION2 assemblies captured 5,161 viral populations (including all of the virus populations observed in the other assemblies), 30% of which were uniquely assembled through inclusion of long-reads, and 22% of the top 10% most abundant virus populations derived from assembly of long-reads. Viral populations unique to VirION2 assemblies had significantly higher microdiversity means, which may explain why short-read virome approaches failed to capture them. These findings suggest the VirION2 sample prep and workflow can help researchers better investigate the virosphere, even from challenging low-biomass samples. Our new protocols are available to the research community on protocols.io as a ‘living document’ to facilitate dissemination of updates to keep pace with the rapid evolution of long-read sequencing technology.

Long-reads↗