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DOE OSTI2025

Abundant ammonia and nitrogen-rich soluble organic matter in samples from asteroid (101955) Bennu

Organic matter in meteorites reveals clues about early Solar System chemistry and the origin of molecules important to life, but terrestrial exposure complicates interpretation. Samples returned from the B-type asteroid Bennu by the Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer mission enabled us to study pristine carbonaceous astromaterial without uncontrolled exposure to Earth’s biosphere. Here we show that Bennu samples are volatile rich, with more carbon, nitrogen and ammonia than samples from asteroid Ryugu and most meteorites. Nitrogen-15 isotopic enrichments indicate that ammonia and other N-containing soluble molecules formed in a cold molecular cloud or the outer protoplanetary disk. We detected amino acids (including 14 of the 20 used in terrestrial biology), amines, formaldehyde, carboxylic acids, polycyclic aromatic hydrocarbons and N-heterocycles (including all five nucleobases found in DNA and RNA), along with ~10,000 N-bearing chemical species. All chiral non-protein amino acids were racemic or nearly so, implying that terrestrial life’s left-handed chirality may not be due to bias in prebiotic molecules delivered by impacts. The relative abundances of amino acids and other soluble organics suggest formation and alteration by low-temperature reactions, possibly in NH 3 -rich fluids. Bennu’s parent asteroid developed in or accreted ices from a reservoir in the outer Solar System where ammonia ice was stable.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2025

Abundant Ammonia and Nitrogen-Rich Soluble Organic Matter in Samples From Asteroid (101955) Bennu

Organic matter in meteorites reveals clues about early Solar System chemistry and the origin of molecules important to life, but terrestrial exposure complicates interpretation. Samples returned from the B-type asteroid Bennu by the Origins, Spectral Interpretation, Resource Identifcation, and Security–Regolith Explorer mission enabled us to study pristine carbonaceous astromaterial without uncontrolled exposure to Earth’s biosphere. Here we show that Bennu samples are volatile rich, with more carbon, nitrogen and ammonia than samples from asteroid Ryugu and most meteorites. Nitrogen-15 isotopic enrichments indicate that ammonia and other N-containing soluble molecules formed in a cold molecular cloud or the outer protoplanetary disk. We detected amino acids (including 14 of the 20 used in terrestrial biology), amines, formaldehyde, carboxylic acids, polycyclic aromatic hydrocarbons and N-heterocycles (including all fve nucleobases found in DNA and RNA), along with ~10,000 N-bearing chemical species. All chiral non-protein amino acids were racemic or nearly so, implying that terrestrial life’s left-handed chirality may not be due to bias in prebiotic molecules delivered by impacts. The relative abundances of amino acids and other soluble organics suggest formation and alteration by low-temperature reactions, possibly in NH3-rich fuids. Bennu’s parent asteroid developed in or accreted ices from a reservoir in the outer Solar System where ammonia ice was stable.

Daniel P Glavin↗

NASA NTRS2004

Environment Partitioning and Reactivity of Polybrominated Diphenylethers

Polybrominated diphenyl ethers (PBDEs) are an important class of flame retardants. Annual global demand for these compounds was over 67,000 metric tons in 2001. PBDEs have recently been extensively investigated as environmental contaminants because they have been detected in air, sediment, and tissue samples from urban and remote areas. Important issues include quantifying PBDE partitioning in various environmental compartments, and elucidating transformation pathways. The partitioning of PBDE congeners to aerosols was estimated for 16 sites in the United States, Canada, and Mexico. The aerosol particles were PM2.5, the total suspended particle (TSP) concentration varied between 3.0 - 55.4 micro g/cubic meter, and the organic fraction ranged from 11 - 41%; these data are published values for each site. It is estimated that the largest fraction of each PBDE associated with the aerosol particles occurs in Mexico City, and the smallest fraction in Colorado Plateau. Although the organic fraction in Mexico City is about 60% of that observed in the Colorado Plateau, the TSP is larger by a factor of about 18.5, and it is the difference in TSP that strongly influences the fraction of particle-bound PBDE in this case. PBDE partitioning to PM2.5 particles also varies seasonally because of temperature variations. For the less brominated congeners the percentage that is particle-bound is relatively low, regardless of air temperature. In contrast, the heavier congeners exhibit a significant temperature dependence: as the temperature decreases (fall, winter) the percentage of PBDE that is particle-bound increases. The partitioning calculations complement experimental data indicating that decabromodiphenyl ether (DBDE) dissolved in hexane transforms very rapidly when irradiated with solar light. DBDE is the most highly brominated PBDE congener (10 bromine atoms) and occurs in the commercial formulation which is subject to the largest global demand.

Hua, Inez↗

DOE OSTI2023

Broadband, 920-nm mirror thin film damage competition

This year’s competition proposed to survey the state-of-the-art broadband, near-IR multilayer dielectric (MLD) mirrors designed for ultra-short, pulsed laser applications. The requirements for the coatings were a minimum reflection of 99.5% at 45-degree incidence angle for S-polarization from 830 nm to 1010 nm and group delay dispersion (GDD) < ± 50 fs 2 . The participants in this effort selected the coating materials, coating design, and deposition method. Samples were damage tested at a single testing facility to enable direct comparison among the participants using a 25 ± 5 fs OPCPA laser system operating at 5 Hz. A double blind test assured sample and submitter anonymity. The damage performance results, sample rankings, details of the deposition processes, coating materials and substrate cleaning methods are shared here. We found that multilayer coatings using tantala and/or hafnia as high index materials were top performers within several coating deposition groups. Specifically, dense coatings by ion-beam sputtering (IBS), magnetron sputtering (MS), and electron-beam ion assisted deposition (e-beam IAD) exhibited highest damage initiation onset (LIDT) while e-beam coatings were low performers. In addition, damage growth onset (LDGT) was also examined and the results are reported here for all samples as this performance metric plays an important role in establishing the safe operational conditions for larger aperture, ultrashort pulsed lasers. As a result, not all coating samples in the survey met the GDD requirements stated above and associated measurements are discussed in the context of the present and past competitions focused on similar broadband, near-IR MLD coatings.

42 ENGINEERING↗

DOE OSTI2025

Creation and characterization of warm dense matter isochorically heated by an intense laser-driven proton beam to temperatures exceeding 100 eV

The warm dense matter (WDM) is an exotic state of matter encountered in inertial confinement implosions for fusion energy, as well as the interiors of giant planets like Jupiter, brown dwarfs, the atmospheres of white dwarfs, neutron star crusts, and newly discovered exo-planets. One efficient way to create WDM is to use protons accelerated by a high-intensity short-pulse laser to isochorically heat dense samples to WDM states. Despite its importance, direct temperature measurements within WDM targets are scarce. This study utilizes an intense proton beam generated by the kilojoule EP laser further focused and guided by a curved foil and cone structure to efficiently heat a thin copper sample. A high-resolution streaked spectrometer tuned to copper K α fluorescence lines provided bulk temperature measurements every ~2 ps, revealing temperatures exceeding 100 eV in under 50 ps. Particle-in-cell simulations of proton transport and energy deposition closely matched the observed heating dynamics, including transverse temperature gradients revealed by the broadening of K α lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

The Complete Calibration of the Color–Redshift Relation (C3R2) Survey: Survey Overview and Data Release 1

A key goal of the Stage IV dark energy experiments Euclid , LSST, and WFIRST is to measure the growth of structure with cosmic time from weak lensing analysis over large regions of the sky. Weak lensing cosmology will be challenging: in addition to highly accurate galaxy shape measurements, statistically robust and accurate photometric redshift (photo- z ) estimates for billions of faint galaxies will be needed in order to reconstruct the three-dimensional matter distribution. Here we present an overview of and initial results from the Complete Calibration of the Color–Redshift Relation (C3R2) survey, which is designed specifically to calibrate the empirical galaxy color–redshift relation to the Euclid depth. These redshifts will also be important for the calibrations of LSST and WFIRST . The C3R2 survey is obtaining multiplexed observations with Keck (DEIMOS, LRIS, and MOSFIRE), the Gran Telescopio Canarias (GTC; OSIRIS), and the Very Large Telescope (VLT; FORS2 and KMOS) of a targeted sample of galaxies that are most important for the redshift calibration. We focus spectroscopic efforts on undersampled regions of galaxy color space identified in previous work in order to minimize the number of spectroscopic redshifts needed to map the color–redshift relation to the required accuracy. We present the C3R2 survey strategy and initial results, including the 1283 high-confidence redshifts obtained in the 2016A semester and released as Data Release 1.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1991

FNAS materials processing and characterization

Research on melt-sintered high temperature superconducting materials is presented. The vibrating sample magnetometer has become a useful characterization tool for the study of high temperature superconductors. Important information regarding the superconducting properties of a sample can be obtained without actually making contact with the sample itself. A step toward microgravity processing of high temperature superconductors was taken. In the future, the samples need to be optimized prior to this processing of the sample before the specific effects of the microgravity environment can be isolated. A series of melt-sintered samples show that bulk processing of high temperature superconductors is getting better.

Golben, John P.↗

DOE OSTI2023

Characterizing Surface Ice-Philicity Using Molecular Simulations and Enhanced Sampling

The formation of ice, which plays an important role in diverse contexts ranging from cryopreservation to atmospheric science, is often mediated by solid surfaces. Although surfaces that interact favorably with ice (relative to liquid water) can facilitate ice formation by lowering nucleation barriers, the molecular characteristics that confer ice-philicity to a surface are complex and incompletely understood. To address this challenge, here we introduce a robust and computationally efficient method for characterizing surface ice-philicity that combines molecular simulations and enhanced sampling techniques to quantify the free energetic cost of increasing surface–ice contact at the expense of surface–water contact. Using this method to characterize the ice-philicity of a family of model surfaces that are lattice matched with ice but vary in their polarity, we find that the nonpolar surfaces are moderately ice-phobic, whereas the polar surfaces are highly ice-philic. In contrast, for surfaces that display no complementarity to the ice lattice, we find that ice-philicity is independent of surface polarity and that both nonpolar and polar surfaces are moderately ice-phobic. Furthermore, our work thus provides a prescription for quantitatively characterizing surface ice-philicity and sheds light on how ice-philicity is influenced by lattice matching and polarity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Comments on the analysis of returned comet samples

It is argued that returned comet samples should be distributed to individual laboratories for analysis much in the same way that lunar samples are. In the context of emerging technologies, certain developments in other fields which may prove beneficial to the study of comets are reviewed, including cryogenic and tomographic techniques. It is noted that the lack of expertise in the area of cryogenic examination of comet samples is a current weakness in the ability of the extraterrestrial material community to handle comet samples and thus requires further training and preparations. Computer tomography scan images of a 'dirty snowball' are presented to illustrate the importance of developing new methods for comet sample analysis. It is suggested that microanalytic measurements of extraterrestrial samples at the atom-counting limit appear promising for the future.

Walker, Robert M.↗

DOE OSTI2017

Evaluation of a Class of Simple and Effective Uncertainty Methods for Sparse Samples of Random Variables and Functions

When very few samples of a random quantity are available from a source distribution of unknown shape, it is usually not possible to accurately infer the exact distribution from which the data samples come. Under-estimation of important quantities such as response variance and failure probabilities can result. For many engineering purposes, including design and risk analysis, we attempt to avoid under-estimation with a strategy to conservatively estimate (bound) these types of quantities -- without being overly conservative -- when only a few samples of a random quantity are available from model predictions or replicate experiments. This report examines a class of related sparse-data uncertainty representation and inference approaches that are relatively simple, inexpensive, and effective. Tradeoffs between the methods' conservatism, reliability, and risk versus number of data samples (cost) are quantified with multi-attribute metrics use d to assess method performance for conservative estimation of two representative quantities: central 95% of response; and 10 -4 probability of exceeding a response threshold in a tail of the distribution. Each method's performance is characterized with 10,000 random trials on a large number of diverse and challenging distributions. The best method and number of samples to use in a given circumstance depends on the uncertainty quantity to be estimated, the PDF character, and the desired reliability of bounding the true value. On the basis of this large data base and study, a strategy is proposed for selecting the method and number of samples for attaining reasonable credibility levels in bounding these types of quantities when sparse samples of random variables or functions are available from experiments or simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In this sense, software that can be seamlessly adapted to a broad range of complex systems is essential. Building on past efforts to provide open-source community-supported software for advanced sampling, we introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support for massively parallel applications of enhanced sampling methods such as adaptive biasing forces, harmonic bias, or forward flux sampling in the context of molecular dynamics simulations. By providing an intuitive interface that facilitates the management of a system’s configuration, the inclusion of new collective variables, and the implementation of sophisticated free energy-based sampling methods, the PySAGES library serves as a general platform for the development and implementation of emerging simulation techniques. The capabilities, core features, and computational performance of this tool are demonstrated with clear and concise examples pertaining to different classes of molecular systems. We anticipate that PySAGES will provide the scientific community with a robust and easily accessible platform to accelerate simulations, improve sampling, and enable facile estimation of free energies for a wide range of materials and processes.

Chemistry↗

DOE OSTI2025

Characterizing sample degradation from synchrotron based X-ray measurements of ultra-thin exfoliated flakes

It is undeniable that novel 2D devices and heterostructures will have a lasting impact on the advancement of future technologies. However, the inherent instability of many exfoliated van der Waals (vdW) materials is a well-known hurdle yet to be overcome. Thus, the sustained interest in exfoliated vdW materials underscores the importance of understanding the mechanisms of sample degradation to establish proactive protective measures. Here, the impact of prolonged synchrotron-based X-ray beam exposure on exfoliated flakes of two contemporary vdW materials, NiPS 3 and α-RuCl 3 , is explored using resonant inelastic X-ray scattering (RIXS) and total fluorescence yield X-ray absorption spectroscopy (XAS). In NiPS 3 , the resulting RIXS and XAS spectra show a suppression, then vanishing, of NiS 6 multiplet excitations coupled with an upward shift of the peak energy of the XAS as a function of X-ray dose. In α-RuCl 3 , the signs of beam damage from the RIXS spectra are less evident. However, the post-experiment characterization of both materials using Raman spectroscopy exhibits signals of an amorphous and disordered system compared to pristine flakes; in addition, energy-dispersive X-ray spectroscopy of NiPS 3 shows evidence of ligand vacancies. As synchrotron radiation is fast becoming a required probe to study 2D vdW materials, these findings lay the groundwork for the development of future protective measures for synchrotron-based prolonged X-ray beam exposure, as well as for X-ray free electron laser.

2D magnetism↗

DOE OSTI2016

Corticosteroid therapy and airflow obstruction influence the bronchial microbiome, which is distinct from that of bronchoalveolar lavage in asthmatic airways

The lung has a diverse microbiome that is modest in biomass. This microbiome differs in asthmatic patients compared with control subjects, but the effects of clinical characteristics on the microbial community composition and structure are not clear. OBJECTIVES: We examined whether the composition and structure of the lower airway microbiome correlated with clinical characteristics of chronic persistent asthma, including airflow obstruction, use of corticosteroid medications, and presence of airway eosinophilia. METHODS: DNA was extracted from endobronchial brushings and bronchoalveolar lavage fluid collected from 39 asthmatic patients and 19 control subjects, along with negative control samples. 16S rRNA V4 amplicon sequencing was used to compare the relative abundance of bacterial genera with clinical characteristics. RESULTS: Differential feature selection analysis revealed significant differences in microbial diversity between brush and lavage samples from asthmatic patients and control subjects. Lactobacillus, Pseudomonas, and Rickettsia species were significantly enriched in samples from asthmatic patients, whereas Prevotella, Streptococcus, and Veillonella species were enriched in brush samples from control subjects. Generalized linear models on brush samples demonstrated oral corticosteroid use as an important factor affecting the relative abundance of the taxa that were significantly enriched in asthmatic patients. In addition, bacterial α-diversity in brush samples from asthmatic patients was correlated with FEV1 and the proportion of lavage eosinophils. CONCLUSION: The diversity and composition of the bronchial airway microbiome of asthmatic patients is distinct from that of nonasthmatic control subjects and influenced by worsening airflow obstruction and corticosteroid use. Copyright © 2015 American Academy of Allergy, Asthma & Immunology. Published by Elsevier Inc. All rights reserved.

16S ribosomal RNA↗

DOE OSTI2023

FY23 Update: Surface Sampling Activities for the Canister Deposition Field Demonstration

This report describes the results of a field demonstration of the proposed surface sampling techniques and plan for the multi-year Canister Deposition Field Demonstration (CDFD). The CDFD will evaluate salt deposition rates on three commercial 32PTH2 NUHOMS welded stainless steel storage canisters in Advanced Horizontal Storage Modules. Exposure testing is planned for up to 10 years and will incorporate periodic surface sampling campaigns. The goal of the planned dust sampling and analysis is to determine important environmental parameters that impact the potential occurrence of stress corrosion cracking on spent nuclear fuel (SNF) dry storage canisters. Specifically, measured dust deposition rates and deposited particle sizes will improve parameterization of dust deposition models employed to predict the potential occurrence and timing of stress corrosion cracks on the stainless steel SNF canisters. Previously, a preliminary sampling plan was developed, identifying possible sampling locations on the canister surfaces and sampling intervals; possible sampling methods were also described. Building from previous work, this report documents hand sampling from a spent nuclear fuel canister on a transfer skid mockup designed by Sandia National Laboratories. The sampling took place from a boom lift and salts were collected from mounted sample plates. The results of these efforts are presented in this report and compared to previous laboratory-controlled tests. The information obtained from the CDFD will be critical for ongoing efforts to develop a detailed understanding of the potential for stress corrosion cracking of SNF dry storage canisters.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Surface Sampling Techniques for the Canister Deposition Field Demonstration

This report describes plans for dust sampling and analysis for the multi-year Canister Deposition Field Demonstration. The demonstration will use three commercial 32PTH2 NUHOMS welded stainless steel storage canisters, which will be stored at an ISFSI site in Advanced Horizontal Storage Modules. One canister will be unheated; the other two will have heaters to achieve canister surface temperatures that match, to the degree possible, spent nuclear fuel (SNF) loaded canisters with heat loads of 10 kW and 40 kW. Surface sampling campaigns will take place on a yearly or bi-yearly basis. The goal of the planned dust sampling and analysis is to determine important environmental parameters that impact the potential occurrence of stress corrosion cracking on SNF dry storage canisters. Specifically, the size, morphology, and composition of the deposited dust and salt particles will be quantified, as well as the soluble salt load per unit area and the rate of deposition, as a function of canister surface temperature, location, time, and orientation. Sampling locations on the canister surface will nominally include 25 locations, corresponding to 5 circumferential locations at each of the 5 longitudinal locations. At each sampling location, a 2x2 sampling grid (containing 4 sample cells) will be painted onto the metal surface. During each sampling campaign, two samples at each sampling location will be collected, in a specific routine to measure both periodic (yearly or bi-yearly) and cumulative deposition rates. For each sample, a wet and a dry sample will be collected. Wet samples will be analyzed to determine the composition of the soluble salt fraction and to estimate salt loading per unit area. Dry samples will be analyzed to assess particle size, morphology, mineralogy, and identity (e.g. for floral/faunal fragments). The data generated by this proposed sampling plan will provide detailed information on dust and salt aerosol deposits on spent nuclear fuel canister surfaces. The anticipated results include information regarding particle compositions, size distributions, and morphologies, in addition to particle deposition rates as a function of canister surface location, orientation, time, and temperature. The information gathered during the Canister Deposition Field Demonstration is critical for ongoing efforts to develop a detailed understanding of the potential for stress corrosion cracking on SNF dry storage canisters

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

The effect of hardness on polymer-bonded pentaerythritol tetranitrate (PETN) explosive impact sensitivity

Handling sensitivity is an important property to assess when working with explosive samples and can be measured using a variety of tests, including drop-weight impact sensitivity. There exists a longstanding interest in the explosives community on the importance of measurable chemical, physical, and mechanical properties of explosives in impact sensitivity. However, most recent work in this area has explored chemical attributes rather than physical and mechanical properties of explosives. In this study, we measure hardness of explosive samples of pentaerythritol tetranitrate and Sylgard binder (XTX) during the curing process. The samples have been characterized for particle morphology through scanning electron microscopy and handling sensitivity through drop-weight impact testing. The relative importance of states of cure, methods of curing, morphology, and age of material are discussed. The data indicate that although there is a notable difference in morphology and mechanical properties for the samples as the polymer-bonded mixtures cure, the resulting changes to mechanical properties have a minimal effect on the sensitivity of the XTX.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Statistics of associations among IR galaxies

In the course of expanding the search of Kleinmann et. al. (1988) for distant, infrared-luminous objects, the authors noticed (as is often remarked) that a large number of infrared-selected galaxies have close neighbors or show merger characteristics (e.g., tidal tails, distorted disks). Because the sample size is large (567 infrared galaxies and 2182 field galaxies), this sample is ideal for statistically examining the importance of interactions among infrared galaxies. In particular, the authors compare the nearest-neighbor distribution and the two-point correlation function of their sample with that of a control sample of field galaxies.

Gallimore, Jack F.↗

NASA NTRS2009

The Lunar Sample Compendium

The Lunar Sample Compendium is a succinct summary of the data obtained from 40 years of study of Apollo and Luna samples of the Moon. Basic petrographic, chemical and age information is compiled, sample-by-sample, in the form of an advanced catalog in order to provide a basic description of each sample. The LSC can be found online using Google. The initial allocation of lunar samples was done sparingly, because it was realized that scientific techniques would improve over the years and new questions would be formulated. The LSC is important because it enables scientists to select samples within the context of the work that has already been done and facilitates better review of proposed allocations. It also provides back up material for public displays, captures information found only in abstracts, grey literature and curatorial databases and serves as a ready access to the now-vast scientific literature.

Meyer, Charles↗