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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unraveling Electronic Trends in O* and OH* Surface Adsorption in the MO 2 Transition-Metal Oxide Series

Understanding the bond strength of O* and OH* intermediates to metal-oxide surfaces is key to predicting the catalytic activity in oxygen-based electrochemistry. Here, we uncover highly non-linear trends in O* and OH* adsorption energies across the 3d, 4d, and 5d series of MO 2 transition-metal (TM) oxide surfaces computed within Hubbard- U corrected density functional theory (DFT + U ). Investigating the electronic structure with crystal orbital Hamiltonian populations (COHP) of the relevant metal–oxygen bonds reveals that the spin-dependent coupling strength between metal-d and oxygen-2p atomic orbitals together with the extent of filling of bonding and anti-bonding orbitals are the primary contributors to the adsorption energy. Importantly, we show that the integrated COHP obtained purely from bulk calculations is a highly accurate descriptor for surface adsorption energetics that captures trends across the group 5–12 TM oxide series within 0.19–0.36 eV. Our results suggest a pathway to prediction of adsorption energies for an arbitrary metal–ligand catalyst system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

R-Value Measurements Performed on Uranium Targets Irradiated with Fission Spectrum Neutrons FY 2021 for F2019 Project

The separation and characterization of two irradiated uranium targets, a depleted uranium (DU) and a highly enriched uranium (HEU) target, was conducted in April of 2021. The two targets were assembled at Los Alamos National Laboratory (LANL) and irradiated using the critical assembly at the National Criticality Experiments Research Center (NCERC). Splits of the dissolved targets were received by Pacific Northwest National Laboratory (PNNL) after which the PNNL and LANL teams chemically separated the solutions using independent separation schemes and analyzed the separated fractions for short lived actinides and fission products. Chemical separations at PNNL were traced with stable or radioactive tracers to allow for the determination of chemical yields, analyzing using either inductively coupled plasma optical emission spectroscopy (ICP-OES), inductively coupled plasma mass spectrometry (ICP-MS) or gamma emission analysis (GEA) depending on the nature of the tracer. Several other analytical techniques were used by PNNL including kinetic phosphorescence analysis (KPA) and thermal ionization mass spectrometry (TIMS) depending on the analyte’s need. Comparisons were made between current and historical PNNL and LANL, as well as literature values. Overall, there was agreement between the two laboratories for the bulk of analytes, with some notable exceptions such as 111 Ag, and 141,143,144 Ce. Included in these comparisons were the short-lived actinides 237 U, 239 Np, the fission products 89 Sr, 91 Y, 95/97 Zr, 99 Mo, 111 Ag, 115/115 mCd, 136/137 Cs, 140 Ba, 141/143/144 Ce, 147 Nd, 153 Sm, 156 Eu, and 161 Tb, providing both total atoms as well as the R-values. The data presented in this report represents the sixth NCERC irradiation of HEU and DU (FY13, FY14, FY15, FY17, FY18, FY21), and their subsequent separation and analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2023

Temperature Effect on Silicate Melt-Sulfide-Metal Trace Element Partitioning in the Presence of Sulfur Under Reduced Conditions

The reduced nature of Mercury, enstatite chondrites, and the aubrite parent bodies (APB) have raised many questions regarding the geochemical behavior of typically lithophile, heat-producing, and rare-earth elements (REE) in magmas at low oxygen fugacity (fO2). Due to decreasing O availability at these low fO2, and an abundance of S(sup 2(-)), sulfur (S) acts as an important anion that changes the partitioning behavior of many elements and modifies the physical properties of silicate melts. Preliminary observations suggest that major and minor elements exhibit different geochemical affinities in highly reduced, S-rich systems compared to terrestrial rocks. The speciation and bonding environment of S, dictated by P/T/fO2 conditions, may strongly influence the degree to which S affects partitioning behavior. Here we investigate the partitioning behavior of major, minor, and trace elements between silicate melt, sulfide melt, and metal as well as the coordination chemistry of S in highly reduced silicate melts. Our work is focused on investigating solely the entropy-dependent temperature effect on partitioning of elements for which we currently have MESSENGER data (K, Na, Th, U, Si, Mg, Fe, Ti, Ca, Al, Cr, Mn, S, Cl) as well as a host of geochemically relevant trace elements such as REEs (P, Co, Ni, Mo, Ce, Nd, Sm, Eu, Gd, Dy, Yb). Previous studies in which temperature, pressure, and fO2 were co-varied found that as fO2 decreases, heat-producing elements U and Th become more chalcophile, while K becomes less chalcophile. Concurrently, nominally lithophile elements Mg and Ca become more chalcophile and were observed as minor elements in exsolved sulfides and bonded with S species in silicate melt. These studies, however, could not disentangle entropic effects from changes in the fO2. New temperature-dependent partitioning data from our work will be used to determine which elements are most likely to retain their lithophile character and hence be incorporated into silicates, and which elements are likely contained within the sulfide (chalcophile) and metal core (siderophile), setting the stage for the thermal and magmatic evolution of reduced planetary bodies.

B A Anzures↗
DOE OSTI2023

Simultaneous isotopic analysis of fission product Sr, Mo, and Ru in spent nuclear fuel particles by resonance ionization mass spectrometry

Abstract Fission product Sr, Mo, and Ru isotopes in six 10-μm particles of spent fuel from a pressurized water reactor were analyzed by resonance ionization mass spectrometry (RIMS) and evaluated for utility in nuclear material characterization. Previous measurements on these same samples showed widely varying U, Pu, and Am isotopic compositions owing to the samples’ differing irradiation environments within the reactor. This is also seen in Mo and Ru isotopes, which have the added complication of exsolution from the UO 2 fuel matrix. This variability is a hindrance to interpreting data from a collection of particles with incomplete provenance since it is not always possible to assign particles to the same batch of fuel based on isotopic analyses alone. In contrast, the measured 90 Sr/ 88 Sr ratios were indistinguishable across all samples. Strontium isotopic analysis can therefore be used to connect samples with otherwise disparate isotopic compositions, allowing them to be grouped appropriately for interpretation. Strontium isotopic analysis also provides a robust chronometer for determining the time since fuel irradiation. Because of the very high sensitivity of RIMS, only a small fraction of material in each of the 10 μm samples was consumed, leaving the vast majority still available for other analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Inferring plant–plant interactions using remote sensing

Rapid technological advancements and increasing data availability have improved the capacity to monitor and evaluate Earth's ecology via remote sensing. However, remote sensing is notoriously ‘blind’ to fine-scale ecological processes such as interactions among plants, which encompass a central topic in ecology. Here, we discuss how remote sensing technologies can help infer plant–plant interactions and their roles in shaping plant-based systems at individual, community and landscape levels. At each of these levels, we outline the key attributes of ecosystems that emerge as a product of plant–plant interactions and could possibly be detected by remote sensing data. We review the theoretical bases, approaches and prospects of how inference of plant–plant interactions can be assessed remotely. At the individual level, we illustrate how close-range remote sensing tools can help to infer plant–plant interactions, especially in experimental settings. At the community level, we use forests to illustrate how remotely sensed community structure can be used to infer dominant interactions as a fundamental force in shaping plant communities. At the landscape level, we highlight how remotely sensed attributes of vegetation states and spatial vegetation patterns can be used to assess the role of local plant–plant interactions in shaping landscape ecological systems. Synthesis . Remote sensing extends the domain of plant ecology to broader and finer spatial scales, assisting to scale ecological patterns and search for generic rules. Robust remote sensing approaches are likely to extend our understanding of how plant–plant interactions shape ecological processes across scales—from individuals to landscapes. Combining these approaches with theories, models, experiments, data-driven approaches and data analysis algorithms will firmly embed remote sensing techniques into ecological context and open new pathways to better understand biotic interactions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2017

Highly Reducing Partitioning Experiments Relevant to the Planet Mercury

With the data returned from the MErcury Surface Space ENvironment GEochemistry and Ranging (MESSENGER) mission, there are now numerous constraints on the physical and chemical properties of Mercury, including its surface composition. The high S and low FeO contents observed from MESSENGER on the planet's surface suggests a low oxygen fugacity of the present planetary materials. Estimates of the oxygen fugacity for Mercurian magmas are approximately 3-7 log units below the Iron-Wüstite (Fe-FeO) oxygen buffer, several orders of magnitude more reducing than other terrestrial bodies we have data from such as the Earth, Moon, or Mars. Most of our understanding of elemental partitioning behavior comes from observations made on terrestrial rocks, but Mercury's oxygen fugacity is far outside the conditions of those samples. With limited oxygen available, lithophile elements may instead exhibit chalcophile, halophile, or siderophile behaviors. Furthermore, very few natural samples of rocks that formed under reducing conditions are available in our collections (e.g., enstatite chondrites, achondrites, aubrites). With this limited amount of material, we must perform experiments to determine the elemental partitioning behavior of typically lithophile elements as a function of decreasing oxygen fugacity. Experiments are being conducted at 4 GPa in an 880-ton multi-anvil press, at temperatures up to 1850degC. The composition of starting materials for the experiments were selected for the final run products to contain metal, silicate melt, and sulfide melt phases. Oxygen fugacity is controlled in the experiments by adding silicon metal to the samples, using the Si-SiO2 oxygen buffer, which is approximately 5 log units more reducing than the Fe-FeO oxygen buffer at our temperatures of interest. The target silicate melt compositional is diopside (CaMgSi2O6) because measured surface compositions indicate partial melting of a pyroxene-rich mantle. Elements detected on Mercury's surface by MESSENGER (K, Na, Fe, Ti, Cl, Al, Cr, Mn, U, Th) and other geochemically relevant elements (P, F, H, N, C, Co, Ni, Mo, Ce, Nd, Sm, Eu, Gd, Dy, Yb) are added to the starting composition at trace abundances (approximately 500 ppm) so that they are close enough to infinite dilution to follow Henry's law of trace elements, and their partitioning behavior can be measured between the metal, silicate, and sulfide phases. The results of these experiments will allow us to assess the thermal and magmatic evolution of the planet Mercury from a geochemical standpoint.

Rowland, Rick, II↗
NASA NTRS2024

Current Status of Martian Moons eXploration (MMX) Contamination Control and Curation Activity

Martian Moons eXploration (MMX) is a sample return mission from the Martian moon Phobos. The MMX spacecraft is scheduled to launch in 2026 and return to Earth in 2031. The main science goals of MMX are “to reveal the origin of the Martian moons and make progress in the understanding of planetary system formation and material transport in the solar system, and to observe processes that impact the circumplanetary and surface environments of Mars”. MMX has two sampling systems: coring (C)-sampler and pneumatic (P)-sampler and plans to bring back >10 g of Phobos sample. The retuned sample in the sample capsule will be transferred to the curation facility in ISAS/JAXA for sample curation and subsequent sample analysis. Contamination control of the sample return mission requires special care to prevent terrestrial contamination to the spacecraft, which would ruin the scientific value of the returned sample. Retaining the pristineness of the retuned sample is an important task of the MMX Curation and Sampler Science teams. The basis of the contamination control is (1) to minimize and understand the nature and amount of contaminants, (2) to perform contamination assessment and evaluate the effect of contaminants in the spacecraft on the retuned sample, (3) to employ a contamination knowledge (CK) material coupon in the spacecraft to identify the contaminants in the returned samples. In the MMX contamination control plan, the allowable contamination level for each contaminant is carefully defined. They are mostly set to be 1/1000 of the expected amount of each material in the returned sample and are divided into two main categories: organic and inorganic. The allowable atmospheric leakage rate to the sample container is also defined. The allowable contamination level of the organic materials is based on the composition of carbonaceous chondrites. The target contaminants are amino acids, aliphatic and aromatic hydrocarbons, carboxylic acids, etc. In case of the inorganic materials, the target contaminants are important elements to permit distinguishing the origin of the Martian moon by nucleosynthetic isotope anomalies (Cr, Ti, and Mo) and to reveal the evolution of the Martian moon by chronology (Hf, W, U, Pb, Rb, Sr, Sm, and Nd). The key instrument of contamination control in the sample return mission is the sampler system. The C-sampler has been developed by JAXA and the P-sampler was provided by Honeybee/NASA. In MMX, materials used in the two samplers (C- and P- sampler) were carefully selected to avoid potential contamination from the design stage of the system. The individual parts of the C-sampler FM (Flight Model) were thoroughly cleaned at the curation facility in ISAS/JAXA by the full-course cleaning procedure, which is an ultrasonic cleaning with organic solvents and ultrapure water in several steps. The equivalent level of cleaning was also carried out on the P-Samper FM as well by Honeybee Robotics in the USA. Now, MMX is in the critical phase for contamination control called ATLO: Assembly, Test, and Launch Operations. During the ATLO phase, sampler FM is constantly purged with nitrogen gas and maintained at positive pressure to prevent environmental contamination. The surrounding environments of the sampler FM are also simultaneously monitored using the CK Monitoring Coupon Set, which consists of several witness materials such as a glass petri dish, sapphire glass disk, and carbon adhesive tape (Figure 1). The detailed environmental assessment of each clean room used for the assembly and test of the sampler FM has also been conducted. This assessment includes microbial analysis, which was performed for OSIRIS-REx. Regarding the sample recovery and sample curation, we have started the designing of Sample Container Disassembling Instrument for the sample recovery from the sample container and the MMX curation chamber for sample curation. The curation protocol for the Phobos returned sample has also been discussed by the MMX Sample Analysis Working Team (SAWT). The MMX curation protocol consists of three phases: (1) quick analysis, (2) pre-basic characterization, and (3) basic characterization. (1) is extraction of the sample gas from the sample container and analysis by mass spectrometry, (2) is observation in bulk level, and (3) is observation in grain level and allocation of the sample aliquots. In parallel with the curation protocol, the returned sample undergoes preliminary examination for scientific investigations to achieve science goals. In addition, the CK witness plates made of sapphire glass are on board the sampler system. The CK witness plates will be recovered from the sampler system and analyzed by SAWT for the assessment of in-flight contamination.

Haruna Sugahara↗
DOE OSTI2021

Correlating Nanoscale Secondary Ion Mass Spectrometry and Atom Probe Tomography Analysis of Uranium Enrichment in Metallic Nuclear Fuel

Distribution and enrichment of 235U within nuclear fuels are essential to material performance and reactor safety. With the development of metallic U fuels, understanding 235U homogeneity has become increasingly important, however, it is difficult to map with high spatial, and mass resolution to analyze both matrix and secondary phase precipitates. Here, we analyze 235U enrichment in matrix and carbide phases in LEU-Mo via two chemical imaging modalities: nanoscale secondary ion mass spectrometry (nanoSIMS) and atom probe tomography (APT). NanoSIMS and APT provided consistent results, with no statistically significant difference between measured and nominal enrichment (19.75 % 235U).

U-10Mo, atom probe tomography, nanoscale secondary↗
DOE OSTI2026

Cation Data for the East River Watershed, Colorado (2014-2025)

This data package contains mean values for cation concentration for water samples taken from the East River Watershed in Colorado. Inductively coupled plasma mass spectrometry (ICP-MS) has been used to measure the concentrations of elements of interest simultaneously for the East River Watershed, Colorado groundwater and surface water samples to inform insights on the biogeochemistry processes within the watershed. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. For samples collected prior to 06-16-2021, the instrumentation, Elan DRC II, PerkinElmer SCIEX, automatically switches among the three models necessary to analyze all 37 elements. These 37 elements include: (1) Lithium (Li), Beryllium (Be), Boron (B), Sodium (Na), Magnesium (Mg), Aluminium (Al), Silicon (Si), Phosphorus (P), Titanium (Ti), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Caesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th), Uranium (U) using standard model, argon Ar as reaction gas, (2) Potassium (K), Calcium (Ca), Vanadium (V), Chromium (Cr), Manganese (Mn), Iron (Fe) using dynamic reaction cell (DRC) model, ammonia NH3 as reaction gas, and (3) Phosphorus (P) and Selenium (Se) using DRC model, oxygen O2 as reaction gas. Note for the samples with higher concentrations of chloride (Cl-), asenic (As) concentrations were analysed with DRC model (oxygen O2 as reaction gas) to avoid the interference of chloride. For samples collected on and after 06-16-2021, an advanced Agilent 8900 triple quadrupole inductively coupled plasma mass spectrometry system (Agilent 8900 QQQ ICP-MS, Agilent Technologies) has been used to measure the concentrations of interested 36 elements simultaneously for environmental samples, including (1) Lithium (Li), Beryllium (Be) and Boron (B) using standard no gas mode, (2) Sodium (Na), Magnesium (Mg), Aluminium (Al) Phosphorus (P), Potassium (K), Chromium (Cr), Manganese (Mn), Iron (Fe), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Cesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th) and Uranium (U) using standard helium (He) collision mode, (3) Titanium (Ti) and Vanadium (V) using high Energy (HEHe) helium (He) collision mode, and (4) Silicon (Si), Calcium (Ca) and Selenium (Se) using standard H2 reaction mode. All samples were prepared/diluted with 2% (v/v) ultrapure nitric acid in Milli-Q water (18.2 mega ohm-cm), and analyzed under a rigorous quality assurance and quality control (QA/QC) process. This data package contains (1) a zip file (cation_data_2014_2025.zip) containing a total of 5,849 files: 5.848 data files of cation data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v6_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the detemination of Method Detection Limits (MDLs) for ICP-MS PerkinElmer DRC II instrumentation (Detemination_of_Method_Detection_Limits__MDLs__for_ICP_MS__PerkinElmer_Elan_DRC_II__LBL_Bldg74_Lab214D) for samples before November 2021; (5) PDF and docx files for the determination of MDLs for ICP-MS Agilent 8900 QQQ instrumentation (ICP_MS_Analysis_detection_limits_and_QA_QC_WenmingDong_updated_2026-08-06) for samples November 2021 and onward. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 113 locations containing cation data. Update on 2021-04-11: Added Detemination of Method Detection Limits (MDLs) for ICP-MS document, which can be accessed as a PDF or with Microsoft Word. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated cation data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) removed suffix and prefix on two variables (“aqberylliumion_asberyllium” and “aqlithiumion_aslithium”), (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-16. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Updated versions of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-06, of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Hybrid data-driven cement-stabilized soil design: An integration of machine learning, multi-objective optimization, and life cycle assessment

Soil stabilization is crucial in geotechnical engineering, yet conventional methods are often time-consuming, resource-intensive, and environmentally unsustainable. Despite growing interest in Machine Learning (ML) and optimization tools for mix design, few studies integrate these methods with decision-making techniques and environmental assessment to support practical implementation. This study proposes a hybrid data-driven framework for predicting strength, optimizing mix compositions, and evaluating environmental impacts via life cycle assessment of cement-stabilized soft soils. Six ML models were evaluated, and the top-performing eXtreme Gradient Boosting (XGB) model was further improved using the Grey Wolf Optimizer (GWO). The optimized XGB-GWO model, integrated with a polynomial cost function, served as the objective function in a multi-objective optimization problem solved via the Non-Dominated Sorting Genetic Algorithm II (NSGA-II), with final mix selection guided by the entropy-weighted TOPSIS method. Validation through a case study produced mix designs offering superior strength-cost trade-offs, with the optimal mix achieving 2243.2 kPa unconfined compressive strength and a 16.07 % reduction in carbon emissions compared to the highest-cost design. In conclusion, this study offers a sustainable, scalable approach to soil stabilization and supports informed decision-making in construction.

Life cycle assessment↗
DOE OSTI2020

Calculating and Characterizing the Charge Distributions in Solids

Accurate estimation of the partial atomic charges on metal centers is useful for understanding electronic and catalytic properties of materials. However, different methods of calculating these charges may give quite different results; this issue has been more widely studied for molecules than for solids. Here we study the charges on the metal centers of a test set of 18 solids containing transition metals by using density functional theory with several density functionals (PBE, PBE+U, TPSS, revTPSS, HLE17, revM06-L, B3LYP, B3LYP*, and other exchange-modified B3LYP functionals) and four charge models (Bader, Hirshfeld, CM5, and DDEC6). The test set contains 12 systems with nonmagnetic metal centers (eight metal oxides (MO 2 ), two metal sulfides (MS 2 ), and two metal selenides (MSe 2 )) and six ferromagnetic transition metal complexes. Our study shows that, among the four types of charges, Bader charges are the highest and Hirshfeld charges are the lowest for all the systems, regardless of the functional being used. The CM5 charges are bigger than DDEC6 charges for MX 2 with M = Ti or Mo and X = S or Se, but for the other 14 cases they are lower. We found that the most of the systems are sensitive to the Hubbard U parameters in PBE+U and to the percentage X of Hartree–Fock exchange in exchange-modified B3LYP; as we increase U or X, the charges on the metal atoms in MX 2 increase steadily. Testing different density functionals shows charges calculated with higher Hubbard U parameters in PBE+U are comparable to B3LYP (with 20% Hartree–Fock exchange). Among four meta-GGA functionals studied, the charges with HLE17 have the closest agreement with B3LYP. In conclusion, the variation of charges with choice of charge model is greater than the variation with choice of density functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Xenon–metal pair formation in UO 2 investigated using DFT + U

A recent experimental study on a spent uranium dioxide (UO 2 ) fuel sample from Belgium Reactor 3 identified a unique pair structure formed by the noble metal phase (NMP) and fission gas [xenon (Xe)] precipitate. However, the fundamental mechanism behind this structure remains unclear. The present study aims to provide an understanding of the interaction between five different metal precipitates [molybdenum (Mo), ruthenium (Ru), palladium (Pd), technetium (Tc), and rhodium (Rh)] and the Xe fission gas atoms in UO 2 , by using density functional theory (DFT) in combination with the Hubbard U correction to compute the formation energies involved. All DFT + U calculations were performed with occupation matrix control to ensure antiferromagnetic ordering of UO 2 . The calculated formation and binding energies of the Xe and solid fission products in the NMP reveal that these metal precipitates form stable pair structures with Xe. Notably, the formation energy of Xe–metal pairs is lower than that of the isolated single defects in all instances, with Pd and Mo showing the most favorable binding energy, likely accounting for the observed pair structure formation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

Thermodynamic data for fifty reference elements

This report is a compilation of thermodynamic functions of 50 elements in their standard reference state. The functions are C(sub p)(sup 0), (H(sup 0)(T) - H(sup 0)(0)), S(sup 0)(T), and -(G(sup 0)(T) - H(sup 0)(O)) for the elements Ag, Al, Ar, B, Ba, Be, Br2, C, Ca, Cd, Cl2, Co, Cr, Cs, Cu, F2, Fe, Ge, H2, He, Hg, I2, K, Kr, Li, Mg, Mn, Mo, N2, Na, Nb, Ne, Ni, O2, P, Pb, Rb, S, Si, Sn, Sr, Ta, Th, Ti, U, V, W, Xe, Zn, and Zr. Deuterium D2 and electron gas e(sup -) are also included. The data are tabulated as functions of temperature as well as given in the form of least-squares coefficients for two functional forms for C(sub p)(sup 0) with integration constants for enthalpy and entropy. One functional form for C(sub p)(sup 0) is a fourth-order polynomial and the other has two additional terms, one with T(exp -1) and the other with T(exp -2). The gases Ar, D2, e(sup -), H2, He, Kr, N2, Ne, O2, and Xe are tabulated for temperatures from 100 to 20,000 K. The remaining gases Cl2 and F2 are tabulated from 100 to 6000 K and 1000 to 6000 K. The second functional form for C(sub p)(sup 0) has an additional interval from 6000 to 20,000 K for the gases tabulated to 20,000 K. The fits are constrained so that the match at the common temperature endpoints. The temperature ranges for the condensed species vary with range of the data, phase changes, and shapes of the C(sub p)(sup 0) curves.

Mcbride, Bonnie J.↗
NASA NTRS2001

Thermodynamic Data for Fifty Reference Elements

This report is a compilation of thermodynamic functions of 50 elements in their reference state. The functions are: C(sup 0, sub p), {H(T)-H(sup 0)(0)}, S(sup 0)(T), and - {G(sup 0)(T) - H(sup 0)(0)} for the elements Ag, Al, Ar, B, Ba, Be, Br2, C, Ca, Cd, Cl2, Co, Cr, Cs, Cu, F2, Fe, Ge, H2, He, Hg, I2, K, Kr, Li, Mg, Mn, Mo, N2, Na, Nb, Ne, Ni, O2, P, Pb, Rb, S, Si, Sn, Sr, Th, Th, Ti, U, V, W, Xe, Zn, and Zr. Deuterium D, and electron gas e(sup -) are also included. The data are tabulated as functions of temperature as well as given in the form of least-squares coefficients for two functional forms for C(sup 0, sub p) with integration constants for enthalpy and entropy. One functional form for C(sup 0, sub p) is a fourth-order polynomial and the other has two additional terms, one with T(sup -1) and the other with T(sup -2). The gases Ar, D2, e(sup -), H2, He, Kr, N2, Ne, O2, and Xe are tabulated for temperatures from 100 to 20 000 K. The remaining gases Cl2 and F2 are tabulated from 100 to 6000 K. The polynomial functional form for C(sup 0, sub p) for all these gases is split into two temperature intervals of 200 to 1000 K and 1000 to 6000 K. The second functional form for (sup 0, sub p) has an additional interval from 6000 to 20 000 K for the gases tabulated to 20 000 K. The fits are constrained so that the properties match at the common temperature endpoints. The temperature ranges for the condensed species vary with range of the data, phase changes, and shapes of the C(sup 0, sub p) curves.

McBride, Bonnie J.↗
DOE OSTI2020

Characterization of Uranium Foil Irradiations at the WSU TRIGA Reactor Using a New Reactor Model in SCALE [Slides]

A depleted uranium foil and a highly enriched uranium foil that were irradiated at the Washington State University TRIGA reactor were used to measure the relative production of 237 U and 239 U, two key isotopes of interest in nuclear forensics, as well as their decay daughters 237 Np and 239 Pu. Total fissions in the two foils were also estimated using 99 Mo measurement. A reactor model of the TRIGA was built in the SCALE neutron transport code using dimensions obtained from an existing MCNP geometry. The model was successfully used to simulate foil fissions and the reaction rate ratios in 238 U, using the laboratory-measured isotope ratios as a benchmark. The flux distribution in the foils was determined. Finally, using the continuous energy Tsunami-3d module of SCALE, a sensitivity/uncertainty analysis was performed to determine the effects on the reaction ratio caused by other reactions in the reactor and by uncertainties in the known cross-sections.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

A compendium of multi-omics data illuminating host responses to lethal human virus infections

Human infections caused by viral pathogens trigger a complex gamut of host responses that limit disease, resolve infection, generate immunity, and contribute to severe disease or death. Here, we present experimental methods and multi-omics data capture approaches representing the global host response to infection generated from 45 individual experiments involving human viruses from the Orthomyxoviridae, Filoviridae, Flaviviridae, and Coronaviridae families. Analogous experimental designs were implemented across human or mouse host model systems, longitudinal samples were collected over defined time courses, and global multi-omics data (transcriptomics, proteomics, metabolomics, and lipidomics) were acquired by microarray, RNA sequencing, or mass spectrometry analyses. For comparison, we have included transcriptomics datasets from cells treated with type I and type II human interferon. Raw multi-omics data and metadata were deposited in public repositories, and we provide a central location linking the raw data with experimental metadata and ready-to-use, quality-controlled, statistically processed multi-omics datasets not previously available in any public repository. This compendium of infection-induced host response data for reuse will be useful for those endeavouring to understand viral disease pathophysiology and network biology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

First data from the CUPID-Mo neutrinoless double beta decay experiment

The CUPID-Mo experiment is searching for neutrinoless double beta decay in $^{100}$Mo, evaluating the technology of cryogenic scintillating Li$_{2}^{100}$MoO$_4$ detectors for CUPID (CUORE Upgrade with Particle ID). CUPID-Mo detectors feature background suppression using a dual-readout scheme with Li$_{2}$MoO$_4$ crystals complemented by Ge bolometers for light detection. The detection of both heat and scintillation light signals allows the efficient discrimination of $\alpha$ from $\gamma$&$\beta$ events. In this proceedings, we discuss results from the first 2 months of data taking in spring 2019. In addition to an excellent bolometric performance of 6.7$\,$keV (FWHM) at 2615$\,$keV and an $\alpha$ separation of better than 99.9% for all detectors, we report on bulk radiopurity for Th and U. Finally, we interpret the accumulated physics data in terms of a limit of $T_{1/2}^{0\nu}\,> 3\times10^{23}\,$yr for $^{100}$Mo and discuss the sensitivity of CUPID-Mo until the expected end of physics data taking in early 2020.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Cladding Profilometry Analysis of Experimental Breeder Reactor-II Metallic Fuel Pins with HT9, D9, and SS316 Cladding

BISON finite element method fuel performance simulations were conducted using an existing automated process that couples the Fuels Irradiation & Physics Database (FIPD) and the Integral Fast Reactor Materials Information System database by writing input files and comparing the BISON output to post-irradiation fuel pin profilometry measurements contained within the databases. The importance of this work is to demonstrate the ability to benchmark fuel performance metallic fuel models within BISON using Experimental Breeder Reactor-II fuel pin data for a number of similar pins, while building off previous modeling efforts. Changes to the generic BISON input file include implementing pin specific axial power and flux profiles, pin specific fluences, frictional contact, and irradiation-induced volumetric swelling models for cladding. A statistical analysis of irradiation-induced volumetric swelling models for HT9, D9, and SS316 was performed for experiments X421/X421A, X441/X441A, and X486. Between these three experiments, there were 174 post-irradiation examination (PIE) profilometries used for validating the swelling models presented using a standard error of the estimate (SEE) method. Implementation of the volumetric swelling models for D9 and SS316 claddings was found to have a significant impact on the BISON profilometry simulated, where HT9 clad pins had an insignificant change due to low fluence values. BISON profilometry simulated for HT9, D9, and SS316 fuel pins agreed with PIE profilometry measurements, with assembly SEE values being 4.4 × 10−3 for X421A, 2.0 × 10−3 for X441A, and 2.8 × 10−3 for X486. D9 clad pins in X421/X421A had the highest SEE values, which is due to the BISON simulated profilometry being shifted axially. While this work accomplished its purpose to demonstrate the modeling of multiple fuel pins from the databases to help validate models, the results suggest that the continued development of metallic fuel models is necessary for qualifying new metallic fuel systems to better capture some physical performance phenomena, such as the hot pressing of U-Pu-Zr and the fuel cladding chemical interaction.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗