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DOE OSTI2014

Toward a Fieldable Atomic Mass Spectrometer for Safeguards Applications: Sample Preparation and Ionization

The International Atomic Energy Agency’s (IAEA’s) long-term research and development plan calls for the development of new methods to detect misuse at nuclear fuel cycle facilities such as reprocessing and enrichment plants. At enrichment plants, for example, the IAEA’s contemporary safeguards approaches are based on a combination of routine and random inspections that include collection of UF6 samples from in-process material and selected cylinders for subsequent analyses. These analyses include destructive analysis (DA) in a laboratory (typically by mass spectrometry [MS]) for isotopic characterization, and environmental sampling (ES) for subsequent laboratory elemental and isotopic analysis (also both typically by MS). One area of new method development includes moving this kind of isotope ratio analytical capability for DA and ES activities into the field. Some of the reasons for these developments include timeliness of results, avoidance of hazardous material shipments, and guidance for additional sample collecting. However, this capability does not already exist for several reasons, such as that most lab-based chemical and instrumental methods rely on laboratory infrastructure (highly trained staff, power, space, hazardous material handling, etc.) and require significant amounts of consumables (power, compressed gases, etc.). In addition, there are no currently available, fieldable instruments for atomic or isotope ratio analysis. To address these issues, Pacific Northwest National Laboratory (PNNL) and collaborator, Clemson University, are studying key areas that limit the fieldability of isotope ratio mass spectrometry for atomic ions: sample preparation and ionization, and reducing the physical size of a fieldable mass spectrometer. PNNL is seeking simple and robust techniques that could be effectively used by inspectors who may have no expertise in analytical MS. In this report, we present and describe the preliminary findings for three candidate techniques: matrix-assisted laser desorption/ionization (MALDI) MS, liquid sampling-atmospheric pressure glow discharge (LS-APGD), and laser ablation/ionization (LAI) MS at atmospheric pressure. Potential performance metrics for these techniques will be presented, including detectability, response, isotope ratio accuracy and precision, and ease of use.

Barinaga, Charles J.↗

DOE OSTI2023

Pore Structure and Wettability of Bossier Shale, East Texas, United States: Insights from Integrated Porosimetry, Scattering, and Imbibition Approaches

In this study, ascertaining the pore geometry and wettability characteristics of tight shales is of great significance for revealing the mechanisms of occurrence, migration, and production of shale resources. Taking the Bossier Shale collected from Well A, East Texas, USA, as an example, the pore geometry and wettability behavior in a broad nm-& μm scale pore spectrum were quantified based on integrated techniques, including water immersion porosimetry (WIP), mercury intrusion porosimetry(MIP), (ultra)small-angle X-ray scattering [(U)SAXS], contact angle, and liquid spontaneous imbibition (SI). Mainly owing to differences in the sample sizes used, data interpretation, as well as the detectable pore type (e.g., connected or not) and pore diameter ranges among different methods, sample porosities derived from WIP, MIP, and (U)SAXS were quite different, which range from 7.70 to 13.34%, 5.12 to 9.52%, and 2.48 to 6.44%, respectively. Therefore, a comparison of the porosities derived from different methods must be handled with utmost care. Additionally, although (U)SAXS is an effective technique for detecting both connected and non-connected pores, the fraction of non-connected pores could be underestimated by directly comparing the pore size distribution derived from (U)SAXS and MIP tests. This is because the sample sizes used for and pore information reflected by these two methods are different. Furthermore, the studied Bossier Shales exhibited various contact angle values and imbibition behaviors when using differently polarized liquids, revealing their mixed-wet characteristics. Comprehensively considering the differences in contact angle, imbibition slope, and imbibed liquid volume, three sub-categories of wettability behavior, with respect to more oil-wet, more water-wet, and intermediate mixed-wet, were qualitatively identified.

(U)SAXS↗

DOE OSTI2019

High-Resolution Mass Spectrometry Quantification: Impact of Differences in Data Processing of Centroid and Continuum Data

High-resolution mass spectrometry (HRMS) in full scan mode acquires all ions present in the sample of interest offering a lot of qualitative information. This, in combination with the improved performance of the new generation HRMS systems, triggers more (bio) analysts to switch from triple quad MS systems to HRMS for quantitative analysis. Quantitative processing of HRMS data is performed based on narrow mass extraction windows rather than on nominal mass product ion chromatograms (SRM or MRM). Optimal processing of HRMS data requires different considerations and software tools and can have an impact on data processing and final results. The selection of centroid versus continuum/profile data for processing, selection of the optimal narrow mass extraction window, using theoretical versus measured accurate mass for the extraction of the ion chromatograms as well as differences in calculations and data handling residing in the different vendor software packages are tackled in the presented manuscript. These differences are illustrated on HRMS data acquired for the same plasma samples on three different platforms, i.e., a Sciex QToF, a Waters QToF, and a Thermo Orbitrap system, and processed in four different software packages, i.e., Sciex Analyst® TF, Waters Masslynx, Waters Unifi, and Thermo Xcalibur. The impact of these differences on quantitative HRMS performance was evaluated on calibration curves of eight small molecule compounds in plasma using four different ways of processing. Simple guidelines are provided for the selection of an optimal mass extraction window for continuum and centroided data. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Effects of surface treatments on ABS mechanical properties from fused filament fabrication

This paper examines the influence of surface treatments on the mechanical properties of acrylonitrile butadiene styrene (ABS) samples printed by fused filament fabrication (FFF). Prior efforts have applied brushing, painting, solvent dipping, infiltration, and vapor smoothing as post-processing surface treatments to improve the mechanical properties of FFF components. Additionally, because FFF can produce components with undesirable surface roughness, mechanical abrasion, epoxy coating, and acetone treatment may increase tensile strength by decreasing stress concentrations. Ridged surface texture may provide desirable tribological or handling properties. Based on these opportunities, this paper investigates abrasive media blasting, epoxy coating, acetone immersion, and ridged texturing surface treatments on the tensile strength and other mechanical properties of FFF ABS samples. ASTM D638-14 Type-I samples were printed, treated on all sample sides, and tested. From tensile tests, the elastic modulus, tensile strength, and fracture strain for both the untreated and treated ABS samples were calculated. For each sample, the surface finish and fracture macromorphology were observed with optical microscopy and the roughness values for the surface finish were calculated from profilometer data. Furthermore, samples were submerged in water and weighed periodically to measure mass changes due to water absorption. From surface profilometry and optical miscopy data, mechanical media blasting, epoxy coating, and immersion in all concentrations of acetone decreased surface roughness. Overall, on average, grit blasting with large beads and epoxy coating led to 2.6% and 1.2% increases in tensile strength, respectively; immersion in 40% acetone led to a 1.9% increase in tensile strength while treatment in 60% and 80% acetone decreased tensile strength by 4.9% and 1.9%, respectively. The study concludes that only grit blasting with large beads, immersion in 60% acetone, and the ridged texture significantly affected the tensile strength.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Extreme Scale De Novo Metagenome Assembly

Metagenome assembly is the process of transforming a set of short, overlapping, and potentially erroneous DNA segments from environmental samples into the accurate representation of the underlying microbiomes's genomes. State-of-the-art tools require big shared memory machines and cannot handle contemporary metagenome datasets that exceed Terabytes in size. In this paper, we introduce the MetaHipMer pipeline, a high-quality and high-performance metagenome assembler that employs an iterative de Bruijn graph approach. MetaHipMer leverages a specialized scaffolding algorithm that produces long scaffolds and accommodates the idiosyncrasies of metagenomes. MetaHipMer is end-to-end parallelized using the Unified Parallel C language and therefore can run seamlessly on shared and distributed-memory systems. Experimental results show that MetaHipMer matches or outperforms the state-of-the-art tools in terms of accuracy. Ultimately, MetaHipMer scales efficiently to large concurrencies and is able to assemble previously intractable grand challenge metagenomes. We demonstrate the unprecedented capability of MetaHipMer by computing the first full assembly of the Twitchell Wetlands dataset, consisting of 7.5 billion reads - size 2.6 TBytes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Global Sensitivity Analysis with Small Sample Sizes: Ordinary Least Squares Approach

A new version of global sensitivity analysis is developed in this paper. This new version coupled with tools from statistics, machine learning, and optimization can devise small sample sizes that allow for the accurate ordering of sensitivity coefficients for the first 10-30 most sensitive chemical reactions in complex chemical-kinetic mechanisms, and is particularly useful for studying the chemistry in realistic devices. A key part of the paper is calibration of these small samples. Because these small sample sizes are developed for use in realistic combustion devices, the calibration is done over the ranges of conditions in such devices, with a test case being the operating conditions of a compression ignition engine studied earlier. Compression ignition engines operate under low-temperature combustion conditions with quite complicated chemistry making this calibration difficult, leading to the possibility of false positives and false negatives in the ordering of the reactions. So an important aspect of the paper is showing how to handle the trade-off between false positives and false negatives using ideas from the multiobjective optimization literature. The combination of the new global sensitivity method and the calibration are sample sizes a factor of approximately 10 times smaller than were available with our previous algorithm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

In Situ Analysis of Opal in Gale Crater, Mars

Silica enrichments resulting in up to ~90 wt% SiO 2 have been observed by the Curiosity rover's instruments in Gale crater, Mars, within the Murray and Stimson formations. Samples acquired by the rover drill revealed a significant abundance of an X–ray amorphous silica phase. Laser–induced breakdown spectroscopy (LIBS) highlights an overall correlation of the hydrogen signal with silica content for these Si–enriched targets. The increased hydration of the high–silica rocks compared to the surrounding bedrock is also confirmed by active neutron spectroscopy. Laboratory LIBS experiments have been performed to calibrate the hydrogen signal and show that the correlation observed on Mars is consistent with a silica phase containing on average 6.3 ± 1.4 wt% water. X–ray diffraction and LIBS measurements indicate that opal–A, amorphous hydrated silica, is the most likely phase containing this water in the rocks. Pyrolysis experiments were also performed on drilled samples by the Sample Analysis at Mars (SAM) instrument to measure volatile content, but the data suggests that most of the water was released during handling prior to pyrolysis. Furthermore the inferred low–temperature release of water helps constrain the nature of the opal. Given the geological context and the spatial association with other phases such as calcium sulfates, the opal was likely formed from multiple diagenetic fluid events and possibly represents the latest significant water–rock interaction in these sedimentary rocks.

58 GEOSCIENCES↗

DOE OSTI2020

Nevada National Security Site 2019 Data Report: Groundwater Monitoring Program Area 5 Radioactive Waste Management Site

This report presents groundwater and leachate sample results from the Area 5 Radioactive Waste Management Site (RWMS) at the Nevada National Security Site in Nye County, Nevada. Since 1993, groundwater samples have been collected and static water levels have been measured from the aquifer immediately below the Area 5 RWMS. The data are evaluated for evidence of effects on the aquifer related to the Area 5 RWMS. Leachate from the Cell 18 lined mixed waste cell has been sampled since 2011, and leachate from the Cell 25 lined mixed waste cell was first sampled in 2019 after it began receiving waste in August 2018. Leachate data are analyzed for hazardous contaminants to determine appropriate leachate handling and disposal. This report includes five years of data from 2015 through 2019.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1976

Global measurements of gaseous and aerosol trace species in the upper troposphere and lower stratosphere from daily flights of 747 airliners

A description is given of the NASA Global Atmospheric Sampling Program (GASP), taking into account the onboard system which collects atmospheric data automatically, the extensive atmospheric measurement capability, and the data handling and distribution procedure. GASP was implemented to assess the environmental impact of aircraft exhaust emissions in the upper troposphere and lower stratosphere. Global air quality data are to be obtained for a period of five to ten years. Measurements of pollutants not related to aircraft exhaust emissions, such as chlorofluoromethanes, are now included. GASP systems are operating on a United Airlines 747, two Pan Am 747s, and a Qantas Airways of Australia 747. Real-time, in-situ measurements are conducted of ozone, water vapor, carbon monoxide, and oxides of nitrogen. Chlorofluoromethanes are measured by laboratory analysis. Typical GASP data show significant changes in ozone, carbon monoxide, and water vapor related to crossings of the tropopause.

Perkins, P. J.↗

NASA NTRS1985

Determination of the viscosity number of thermoplastics in dilute solution; polyamides (PA)

This West German Standard presents a test used to determine the viscosity number of polyamides and copolyamides which are easily diluted in sulfuric acid, and for other polyamides which are less easily diluted in sulfuric acid, and which are diluted in m-cresol. As formic acid is often used in industry instead of sulfuric acid, this solvent is also presented as an alternative, however, sulfuric acid is preferred because of the thermodynamic solubility characteristics of the polyamides and the handling safety. In addition, it is shown which solvent should be used for each polyamide. Finally, determinations concerning the preparation of the samples are presented. Using the viscosity number, a determination of the molar mass of the polyamides is possible.

Source record↗

NASA NTRS2010

ISS Expeditions 16 Thru 20: Chemical Analysis Results for Potable Water

This slide presentation reviews the results of the chemical analysis of the potable water supply from the International Space Station (ISS) expeditions 16 thru 20. Both Russian ground water and shuttle-transferred water are available for the use of the ISS crew's requirements. This is supplemented with condensate water and water form the Water Recovery System (WRS). An overview of the condensate H2O recovery system is given and the WRS is described and diagrammed. The water quality requirements, the handling, and analytical methods for the inorganic and organic tests are reviewed. The chemical analysis results for expeditions 16-20 archival water samples collected from the various water sources indicate that all of the ISS potable water supplies were acceptable for crew consumption.

Straub, John E., II↗

DOE OSTI2021

NEVADA NATIONAL SECURITY SITE 2020 DATA REPORT- GROUNDWATER MONITORING PROGRAM AREA 5 RADIOACTIVE WASTE MANAGEMENT SITE

This report presents groundwater and leachate sample results from the Area 5 Radioactive Waste Management Site (RWMS) at the Nevada National Security Site in Nye County, Nevada. Since 1993, groundwater samples have been collected and static groundwater depths have been measured from the aquifer immediately below the Area 5 RWMS. The data are evaluated for evidence of effects on the aquifer related to the Area 5 RWMS. Leachate from the Cell 18 lined mixed waste cell has been sampled since 2011, and leachate from the Cell 25 lined mixed waste cell was first sampled in 2019 after it began receiving waste in August 2018. Leachate data are analyzed for hazardous contaminants to determine appropriate leachate handling and disposal. This report includes five years of data from 2016 through 2020.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

HEPnOS: a Specialized Data Service for High Energy Physics Analysis

In this paper, we present HEPnOS, a distributed data service for managing data produced by high-energy physics (HEP) experiments. Using HEPnOS, HEP applications can use HPC resources more effciently than traditional fle-based applications. The fle-based model leads to a rigid, chunk-based allocation of computational resources and limits the number of cores that can be used concurrently by an HEP application. The fundamental problem is that organizing domain-specifc data into fles inadvertently introduces a single, artifcial, confated tuning parameter that puts key optimization goals into confict: larger fle sizes reduce metadata overhead and thus improve I/O effciency, but smaller fle sizes provide more opportunity for workfow parallelism and load balancing. In this work, we introduce a domain-specifc data service that decouples that constraint so that data can be accessed and processed in its natural granularity while still maintaining I/O effciency. By removing the constraints introduced by fle handling we are able to obtain better scaling and make effcient use of more cores for processing a fxed-sized data sample. We demonstrate the improved scalability by using an application developed in the fle-based paradigm and comparing it to a version modifed to use HEPnOS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Synthesis and Characterisation of Nanostructured UO{sub 2} Compacts for Separate Effect Investigations

At high burn up nuclear fuel undergoes a significant restructuring, and in particular near the pellet edge, where large 10 μm UO{sub 2} grains of the fresh fuel fragment to yield a material with grain size of 100-300 nm and porosity up to 20%. This so-called 'High Burn up Structure (HBS)' has been investigated in the past to elucidate its morphology, grain size, crystal structure, thermal conductivity, hardness, etc.. Handling of spent fuel, however, is difficult due to its high radioactivity and the concomitant shielding needed to manipulate even the smallest samples. The establishment of a route to prepare a surrogate material closely mimicking the HBS morphology is an essential step, if all the details of this fascinating material are to be understood. Furthermore, preparation of dense bulk nanocrystalline UO{sub 2} as a function of grain size and porosity enables the effect of these crucial parameters to be distinguished, ultimately to provide a full insight into properties of HBS and their detailed assessment. We have successfully produced high density UO{sub 2} disks (φ = 4 mm, h= 1 mm) with grain sizes tunable in the 40 to 1000 nm range, from 10 nm UO{sub 2} powders generated by oxalate precipitation of UO{sub 2} from U(IV) solutions. Consolidation has been achieved using a specially constructed spark plasma sintering (SPS) unit housed in a radiological glovebox, which is equipped with a special die system incorporating SiC inserts to achieve pressures of 500 MPa. The latter innovation has reduced processing times and temperatures, which in turn limits grain growth, but still enabling fully dense compacts to be produced. These results now open the path to determine the potential effect of grain size on mechanical properties, thermal conductivity, irradiation damage (and its recovery), and gas (fission and helium) behaviour therein. Furthermore, using suitable pore formers, samples with controlled porosity to fully emulate the HBS in irradiated fuel can be prepared. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Single-Use Destructive Assay for Uranium Hexafluoride Sampling

Sampling uranium hexafluoride (UF6) for the determination of enrichments by destructive analysis (DA) is a critical component in the International Atomic Energy Agency’s layered safeguards approach for uranium processing facilities. Typically, gram-quantity UF6 samples are collected during inspections and stored under tag-and-seal until transportation to an off-site analytical laboratory. The shipping times can be long, and evolving restrictions on radioactive/corrosive materials shipments may increasingly limit the IAEA’s ability to transport UF6 samples easily. Pacific Northwest National Laboratory has developed a low-cost UF6 sampling technology called Single-Use Destructive Assay (SUDA) that addresses these challenges, as well as provides DA sample geometries that can be tailored for different analytical methods, including potential on-site analyses. The SUDA samplers, along with a unique holder, are designed for direct attachment to existing taps at uranium processing facilities, allowing gaseous UF6 to come into direct contact with a zeolite film. The SUDA technology features the ability to capture uranium in a more easily shipped and handled form as the solid, more stable, and relatively less hazardous hydrated uranyl fluoride (UO2F2•nH2O), which is formed through the controlled hydrolysis of UF6. We have recently simulated uranium collection under enrichment plant sampling conditions to further improve our understanding of SUDA sampling. Presented here is our recent work on measuring the relationship between sampling conditions and uranium collection, which includes control of the uranium-mass-to-zeolite ratio and assessing variable UF6 gas and sampling parameters that can affect collection using the SUDA sampler.

Pope, Timothy R.↗

DOE OSTI2019

On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies

Efficient and reliable sample delivery has remained one of the bottlenecks for serial crystallography experiments. Compared with other methods, fixed-target sample delivery offers the advantage of significantly reduced sample consumption and shorter data collection times owing to higher hit rates. Here, a new method of on-chip crystallization is reported which allows the efficient and reproducible growth of large numbers of protein crystals directly on micro-patterned silicon chips for in-situ serial crystallography experiments. Crystals are grown by sitting-drop vapor diffusion and previously established crystallization conditions can be directly applied. By reducing the number of crystal-handling steps, the method is particularly well suited for sensitive crystal systems. Excessive mother liquor can be efficiently removed from the crystals by blotting, and no sealing of the fixed-target sample holders is required to prevent the crystals from dehydrating. As a consequence, `naked' crystals are obtained on the chip, resulting in very low background scattering levels and making the crystals highly accessible for external manipulation such as the application of ligand solutions. Serial diffraction experiments carried out at cryogenic temperatures at a synchrotron and at room temperature at an X-ray free-electron laser yielded high-quality X-ray structures of the human membrane protein aquaporin 2 and two new ligand-bound structures of thermolysin and the human kinase DRAK2. The results highlight the applicability of the method for future high-throughput on-chip screening of pharmaceutical compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

A Zero-order Hold Approach for Fractional-delay Interpolation in Auralization

During the signal processing chain of an auralization simulating the propagation of a sound from a moving source to a stationary receiver, it is often necessary to interpolate between the samples of the source signal in order to arrive at uniformly-spaced samples at the receiver. In some cases, this interpolation is done in the receiver time frame – where the “input” samples of the source have become irregularly spaced due to time dilation effects. Canonical band-limited interpolation methods (i.e., sinc and sinc-derived approaches) cannot be applied in this case as they rely on having a uniformly-spaced input. The use of geometric interpolation methods that can handle irregularly-spaced input may not be grounded in signal processing principles and may produce unwanted artifacts and noise. This presentation outlines the possibility of embedding an irregularly-spaced zero-order hold signal within a highly over-sampled uniformly-spaced signal, and then processing down to the desired sampling rate through successive decimations. Initial distortion and noise characteristics of the approach are shown for some basic propagation geometries. The possible benefits of using such an approach in an auralization scheme with a time-varying Doppler shift are discussed including: the prevention of aliasing, processing time advantages, and the possibility for asynchronous processing.

Auralization↗

DOE OSTI2014

A mixture-energy-consistent six-equation two-phase numerical model for fluids with interfaces, cavitation and evaporation waves

We model liquid–gas flows with cavitation by a variant of the six-equation single-velocity two-phase model with stiff mechanical relaxation of Saurel–Petitpas–Berry (Saurel et al., 2009) [9]. In our approach we employ phasic total energy equations instead of the phasic internal energy equations of the classical six-equation system. This alternative formulation allows us to easily design a simple numerical method that ensures consistency with mixture total energy conservation at the discrete level and agreement of the relaxed pressure at equilibrium with the correct mixture equation of state. Temperature and Gibbs free energy exchange terms are included in the equations as relaxation terms to model heat and mass transfer and hence liquid–vapor transition. The algorithm uses a high-resolution wave propagation method for the numerical approximation of the homogeneous hyperbolic portion of the model. In two dimensions a fully-discretized scheme based on a hybrid HLLC/Roe Riemann solver is employed. Thermo-chemical terms are handled numerically via a stiff relaxation solver that forces thermodynamic equilibrium at liquid–vapor interfaces under metastable conditions. We present numerical results of sample tests in one and two space dimensions that show the ability of the proposed model to describe cavitation mechanisms and evaporation wave dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗