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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Analysis of the Space Propulsion System Problem Using RAVEN

This paper presents the solution of the space propulsion problem using a PRA code currently under development at Idaho National Laboratory (INL). RAVEN (Reactor Analysis and Virtual control ENviroment) is a multi-purpose Probabilistic Risk Assessment (PRA) software framework that allows dispatching different functionalities. It is designed to derive and actuate the control logic required to simulate the plant control system and operator actions (guided procedures) and to perform both Monte- Carlo sampling of random distributed events and Event Tree based analysis. In order to facilitate the input/output handling, a Graphical User Interface (GUI) and a post-processing data-mining module are available. RAVEN allows also to interface with several numerical codes such as RELAP5 and RELAP-7 and ad-hoc system simulators. For the space propulsion system problem, an ad-hoc simulator has been developed and written in python language and then interfaced to RAVEN. Such simulator fully models both deterministic (e.g., system dynamics and interactions between system components) and stochastic behaviors (i.e., failures of components/systems such as distribution lines and thrusters). Stochastic analysis is performed using random sampling based methodologies (i.e., Monte-Carlo). Such analysis is accomplished to determine both the reliability of the space propulsion system and to propagate the uncertainties associated to a specific set of parameters. As also indicated in the scope of the benchmark problem, the results generated by the stochastic analysis are used to generate risk-informed insights such as conditions under witch different strategy can be followed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Synthesis and structure of high-purity BaCe 0.25 Mn 0.75 O 3 : an improved material for thermochemical water splitting

Solar thermochemical hydrogen production (STCH) via redox-active metal oxides is an approach for direct solar-driven hydrogen generation typically using a high-temperature redox cycle involving refractory oxides and steam. Typical cycles involve high-temperature reduction of oxides to form oxygen vacancies, followed by lower temperature reaction between oxygen vacancies and steam where the oxide is re-oxidized and the steam is reduced to hydrogen. Only a few materials have demonstrated reversible cycling under the typically harsh STCH conditions (e.g. 1500°C reduction, 900°C re-oxidation) and critical questions remain on the true reversibility of non-stoichiometric multi-cation oxide systems, significantly hampered by the lack of single-phase samples for these material systems. To date, most STCH processes have relied on CeO 2 as a benchmark active material, but more recently, the 12R phase of BaCe 0.25 Mn 0.75 O 3 (BCM) has demonstrated greater hydrogen-generation potential at lower peak temperatures. However, previous reports of 12R-BCM have included large fractions, > 10 wt%, of secondary phases, which complicate analysis of the stability and performance. A comprehensive understanding of the redox mechanism and reversibility of the process in BCM can only be achieved with nearly single-phase samples which, to date, have been difficult to produce. Here two approaches to BCM synthesis are reported: solid state and sol–gel-based routes. It is demonstrated that both routes can be tuned to produce the 12R structure with > 97 wt% yield when annealed ≥1450°C. Herein synchrotron-based diffraction measurements of rhombohedral 12R-BCM enabled characterization of the anisotropy between thermal expansion along the c-axis and within the ab plane. The impact of high-temperature redox cycling on the stability and phase fraction of the 12R-BCM polytype was also investigated. Our results offer two viable routes for synthesis of high-purity 12R-BCM critically needed for evaluating the efficacy of BCM as a STCH material and validate its ability to split water at lower temperatures over extended numbers of redox cycles.

08 HYDROGEN↗
DOE OSTI2016

Prompt Gamma Neutron Activation Analysis of Niobium for Characterization of Light Interstitials

High purity niobium metal is used in the construction of superconducting radio frequency (SRF) cavities in superconducting particle accelerators. The Spallation Neutron Source at Oak Ridge National Laboratory is an example of an SRF linear accelerator (LINAC) that requires this high purity niobium material. For the SRF cavities to function well, it is necessary that the cavity wall have a high thermal conductivity so that the radio frequency (RF) power can be dissipated into the liquid helium coolant. For a high thermal conductivity of the niobium metal to be achieved, it is required to have extremely low levels of impurities. The current industry standard for determining the quality of the high purity niobium material is the residual resistivity ratio (RRR) technique. In this technique, the temperature dependency of a niobium metal sample is determined at temperatures near that of liquid helium in order to establish where the superconducting jump occurs. With this method, it is possible to find the general level of impurity of the metal sample, but not the specific elements that are contributing to the impurity. The impurities that are of particular interest to manufacturers of niobium for SRF use are tantalum and light interstitials, such as hydrogen, carbon, nitrogen, and oxygen. In this research, we focus on determining the analytical sensitivity of the detector system and characterizing the light interstitial content in high purity niobium metal through the use of Prompt Gamma Neutron Activation Analysis (PGNAA). PGNAA is an analytical technique that can be utilized to determine the concentration of elemental components in a wide variety of materials with high precision and reproducibility. In this process, neutrons bombard a sample material, causing the emission of gamma rays from the sample. Each element emits a unique spectrum of gamma radiation, which allows for identification of the elements present in the sample. (authors)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Determination of a most representative cycle from cylinder pressure ensembles via statistical method using distribution skewness

In internal combustion engine research, cylinder pressure measurements provide valuable information about the underlying thermodynamic and combustion processes, and are typically collected in ensembles of several 100 traces. Although in some particular fields of combustion research all traces are analyzed, in most cases only one trace is studied because analyzing all the traces is impractical due to the large number of collected samples. Instead, an ensemble-averaged pressure trace is commonly calculated and used for analysis. However, this pressure trace is highly smoothed and dynamic information is lost during the averaging process. With the average trace, pressure rise rates are lower and pressure oscillations such as the ones resulting from combustion knock are lost. In this work, a statistical method was developed to determine the “most representative cycle,” which is the cycle from the ensemble that has the pressure trace most representative of the engine operating condition. Eleven characteristic parameters are computed from each pressure trace and probabilistic distributions are obtained for each of the parameters using all the traces in the ensemble. Finally, the most representative cycle is selected by means of a cost function minimization. The benefits of this method are illustrated using experimental data from four very different engine platforms, under four different combustion modes and over a range of operating conditions.

42 ENGINEERING↗
DOE OSTI2016

Crystal and electronic characterization of Nd{sub x}Ti{sub 1−x}BO{sub 2+d} semiconductors

Highlights: • Crystal and electronic structure properties of Nd{sub x}Ti{sub 1−x}BO{sub 2+d} structure were investigated. • New crystal structures for Nd–Ti complexes are determined. • Distortions in the crystal structure were observed as a result of Boron shortage. • Prominent change in electronic properties of the samples with the increasing Nd amount. - Abstract: Neodymium substituted TiBO{sub 3} samples were investigated according to their crystal, electric and electronic properties. Studies were conducted by X-ray absorption fine structure spectroscopy (XAFS) technique for the samples with different substitutions in the preparation processes. To achieve better crystal structure results during the study, XRD pattern results were supported by extended-XAFS (EXAFS) analysis. The electronic structure analysis were studied by X-ray absorption near-edge structure spectroscopy (XANES) measurements at the room temperatures. Due to the substituted Nd atoms, prominent changes in crystal structure, new crystal geometries for Nd-Ti complexes, phase transitions in the crystals structure were detected according to the increasing Nd substitutions in the samples. In the entire stages of the substitutions, Nd atoms were observed as governing the whole phenomena due to their dominant characteristics in Ti geometries. Besides, electrical resistivity decay was determined in the materials with the increasing amount of Nd substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Diffuse Reflectance Spectroscopy and Principal Component Analysis to Retrospectively Determine Production History of Plutonium Dioxide

Diffuse reflectance spectroscopy measurements in the shortwave infrared (930–1600 nm) spectral region were acquired for Pu 2 (C 2 O 4 ) 3 •9H 2 O and its thermal decomposition product, PuO 2 . We analyzed a total of eight PuO 2 samples that were produced at different calcination temperatures (300, 350, 450, 525, 600, 675, 750, and 900 °C). Our goal was to identify spectroscopic fingerprints that could be used to gain retrospective information regarding the production parameters of these important nuclear compounds. The diffuse reflectance spectrum of Pu 2 (C 2 O 4 ) 3 •9H 2 O features several broad bands that currently preclude detailed analysis. However, all PuO 2 samples produced relatively sharp spectral features that got sharper and more intense for samples that were produced at higher calcination temperatures. The electronic band observed at 1433 nm in the diffuse reflectance spectra of PuO 2 was found to be a sensitive indicator of crystallinity; a result that is corroborated by ancillary Raman spectroscopy measurements. Principal component analysis of diffuse reflectance spectra was able to clearly rank and categorize PuO 2 samples based on the calcination temperature that was employed during their production. Thus, we show herein that important retrospective information pertaining to the process history of PuO 2 can be gained through the relatively simplistic combination of diffuse reflectance spectroscopy and principal component analysis. This discovery presents a new method for determining the provenance and process history of PuO 2 and should have an impact in the fields of nuclear forensics and nuclear nonproliferation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Omics-Lethal Human Viruses, Ebola Experiment EHUH001

The purpose of this experiment was to evaluate the human host response to Zaire Ebola wild-type virus and mutant virus infection. Samples were obtained from human hepatoma carcinoma cells (HUH-7) infected with Zaire Ebola ΔVP30-WT background, in addition to mutant viruses Ebola-ΔsGP (eliminating expression of soluble glycoprotein ssGP) and Ebola-Δmucin (encoding a glycoprotein lacking the mucin domain) for mRNA and miRNA transcriptome expression analysis. Secondary host-associated viral dataset downloads contain one or more statistically processed (normalization data transformation) quantitative dataset collections resulting in qualitative expression analyses of primary host-pathogen experimental study designs. Transcriptomics dataset downloads have a direct relationship to a primary sample submission corresponding to a specific Ebola virus infection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Role of intensive milling in the processing of barium ferrite/magnetite/iron hybrid magnetic nano-composites via partial reduction of barium ferrite

In this research a mixture of barium ferrite and graphite was milled for different periods of time and then heat treated at different temperatures. The effects of milling time and heat treatment temperature on the phase composition, thermal behavior, morphology and magnetic properties of the samples have been investigated using X-ray diffraction, differential thermal analysis, high resolution transmission electron microscopy and vibrating sample magnetometer techniques, respectively. X-ray diffraction results revealed that BaFe{sub 12}O{sub 19}/Fe{sub 3}O{sub 4} nanocomposites form after a 20 h milling due to the partial reduction of BaFe{sub 12}O{sub 19}. High resolution transmission electron microscope images of a 40 h milled sample showed agglomerated structure consisting of nanoparticles with a mean particle size of 30 nm. Thermal analysis of the samples via differential thermal analysis indicated that for un-milled samples, heat treatment up to 900 °C did not result in α-Fe formation, while for a 20 h milled sample heat treatment at 700 °C resulted in reduction process progress to the formation of α-Fe. Wustite was disappeared in an X-ray diffraction pattern of a heat treated sample at 850 °C, by increasing the milling time from 20 to 40 h. By increasing the milling time, the structure of heat treated samples becomes magnetically softer due to an increase in saturation magnetization and a decrease in coercivity. Saturation magnetization and coercivity of a sample milled for 20 h and heat treated at 850 °C were 126.3 emu/g and 149.5 Oe which by increasing the milling time to 40 h, alter to 169.1 emu/g and 24.3 Oe, respectively. High coercivity values of milled and heat treated samples were attributed to the nano-scale formed iron particles. - Graphical abstract: Display Omitted - Highlights: • Barium ferrite and graphite were treated mechano-thermally. • Increasing milling time increases reduction progress after heat treatment. • Composites including iron nano-crystals forms by milling and heat treatment. • Shorter milling time results in higher H{sub C} of the milled and heat treated samples.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Mechanical relaxation in thermoelectric oxide Ca{sub 3−x}Sr{sub x}Co{sub 4}O{sub 9+δ} (x=0, 0.25, 0.5, 1.0) associated with oxygen vacancies

Ca{sub 3}Co{sub 4}O{sub 9+δ} has a unique structure that leads to exceptionally good thermoelectric (TE) properties. To change the concentration of oxygen vacancies (OVs) of the sample, the same sintered Ca{sub 3}Co{sub 4}O{sub 9+δ} polycrystalline ceramic suffered treating in 30 wt% oxydol (H{sub 2}O{sub 2}) solution and then annealing at 600 °C in pure N{sub 2}-gas atmosphere. Before and after each treatment, we performed dynamic mechanical analysis (DMA) with different frequencies, X-ray photoelectron spectroscopy (XPS) and thermogravimetric analysis (TGA) on the sample. A relaxation peak was observed at the temperature range from 90 °C to 150 °C, and the relaxation process is most likely caused by the migration of single OVs. The consistency in the results from TGA and XPS could well support the conclusion that the OVs of Ca{sub 3}Co{sub 4}O{sub 9+δ} are located on the O site of CoO layer in Ca{sub 2}CoO{sub 3} subsystem. Further DMA investigations on the Ca{sub 3−x}Sr{sub x}Co{sub 4}O{sub 9+δ} (x=0, 0.25, 0.5, 1.0) ceramic indicated that Sr substitution of Ca could suppress the relaxation peak, suggesting the migration of single OVs mainly processes between CoO and CaO layers of Ca{sub 2}CoO{sub 3} subsystem. - Graphical abstract: A relaxation peak and a transition peak could be observed in the internal friction spectra of Ca{sub 3}Co{sub 4}O{sub 9+δ}. The calculated activation energy indicates the relaxation process is associated with migration of oxygen vacancies. Highlights: ► We performed dynamic mechanical analysis on the thermoelectric oxide Ca{sub 3}Co{sub 4}O{sub 9+δ}. ► We observed a relaxation peak and a transition peak. ► The oxygen vacancies are located in CoO layer of Ca{sub 2}CoO{sub 3} subsystem. ► The relaxation peak originates from migration of single oxygen vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A comprehensive evaluation of various sensitivity analysis methods: A case study with a hydrological model

Sensitivity analysis (SA) is a commonly used approach for identifying important parameters that dominate model behaviors. We use a newly developed software package, a Problem Solving environment for Uncertainty Analysis and Design Exploration (PSUADE), to evaluate the effectiveness and efficiency of ten widely used SA methods, including seven qualitative and three quantitative ones. All SA methods are tested using a variety of sampling techniques to screen out the most sensitive (i.e., important) parameters from the insensitive ones. The Sacramento Soil Moisture Accounting (SAC-SMA) model, which has thirteen tunable parameters, is used for illustration. The South Branch Potomac River basin near Springfield, West Virginia in the U.S. is chosen as the study area. The key findings from this study are: (1) For qualitative SA methods, Correlation Analysis (CA), Regression Analysis (RA), and Gaussian Process (GP) screening methods are shown to be not effective in this example. Morris One-At-a-Time (MOAT) screening is the most efficient, needing only 280 samples to identify the most important parameters, but it is the least robust method. Multivariate Adaptive Regression Splines (MARS), Delta Test (DT) and Sum-Of-Trees (SOT) screening methods need about 400–600 samples for the same purpose. Monte Carlo (MC), Orthogonal Array (OA) and Orthogonal Array based Latin Hypercube (OALH) are appropriate sampling techniques for them; (2) For quantitative SA methods, at least 2777 samples are needed for Fourier Amplitude Sensitivity Test (FAST) to identity parameter main effect. McKay method needs about 360 samples to evaluate the main effect, more than 1000 samples to assess the two-way interaction effect. OALH and LPτ (LPTAU) sampling techniques are more appropriate for McKay method. For the Sobol' method, the minimum samples needed are 1050 to compute the first-order and total sensitivity indices correctly. These comparisons show that qualitative SA methods are more efficient but less accurate and robust than quantitative ones.

58 GEOSCIENCES↗
DOE OSTI2024

Characterization of Precipitate Reactor Feed Tank (PRFT) Batches 15, 22, and 26 from the Defense Waste Processing Facility (DWPF)

The Savannah River Site (SRS) Defense Waste Processing Facility (DWPF) processes a Monosodium Titanate/Sludge Solids (MST/SS) waste stream received from the Salt Waste Processing Facility (SWPF) via the Precipitate Reactor Feed Tank (PRFT). During processing, DWPF is required to provide evidence of compliance with the Waste Acceptance Product Specifications (WAPS) to ensure acceptance of their vitrified high-level waste (HLW) into the Civilian Radioactive Waste Management System. Production Records must document the constituents of the MST/SS material in the PRFT from each salt batch (StB) processed at SWPF. Savannah River Mission Completion (SRMC) has requested Savannah River National Laboratory (SRNL) to analyze PRFT samples representing each SWPF salt batch for thirty-two radionuclides. Additionally, elemental analysis of PRFT slurry and MST/SS solids was performed to aid SRMC in further refinement of the inputs and assumptions used in future frit development and Material Tracking Program calculations. The analyses of PRFT Batches 15, 22, and 26, which corresponds to material from the processing of StB4, StB5, and StB7, respectively, are reported herein. The unwashed dried solids of the PRFT batches were found to be 86-87% MST. Additionally, the total sulfur values are well below the assumed 982 mg of sulfate/kg of PRFT slurry used in Material Tracking Program calculations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Experimental and statistical study on the effect of process parameters on the quality of continuous fiber composites made via additive manufacturing

Ongoing research in additive manufacturing towards structural and industrial application has led to the use of commingled roving as a manufacturing feedstock for printing high fiber volume fraction composites. The prospects of using this technology for high performance applications necessitates the need for a comprehensive experimental investigation into the effects of processing parameters on the quality of an additively manufactured composite printed from commingled roving feedstock. Here, in this work, transverse flexure and void fraction matrix pyrolysis testing are both performed to evaluate composite quality. The transverse flexure test is a testing approach that evaluates the quality of the interfacial fiber-matrix bond while the void fraction test estimates the void content in the printed composite. A full observational study consisting of 27 different test combinations is done to investigate the effects of three different process parameters namely, temperature, pressure, and print speed across three different levels. Composite samples were made from commingled roving of E-glass and amorphous PET using an in-house built continuous fiber composite digital manufacturing system. Least squares regression analysis is performed to study the main, interaction and quadratic effects of process parameters. A statistical regression model having an R2 adjusted value of 80.1% is generated from the transverse flexure study, which is used to explain main and interaction effects and also predict performance. Response surface plots are also generated and are used to optimize process parameters which can subsequently be of help in scaling up composite manufacturing. Results show that all three process parameters are highly statistically significant at the 0.01 level of significance. Pressure * Temperature and Pressure * Printspeed are significant interaction terms. Pressure plays a weightier role when print speed is increased or temperature is decreased as it closes more voids that would ordinarily have been introduced because of drop in polymer melt viscosity. Micrographic analysis is also performed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effects of Ti doping on the dielectric properties of HfO{sub 2} nanoparticles

We report the effects of Ti doping on the dielectric properties of HfO{sub 2} [Hf{sub 1-x}Ti{sub x}O{sub 2} (x = 0.2-0.8)] nanoparticles at room temperature. The Hf{sub 1-x}Ti{sub x}O{sub 2} nanoparticles were synthesized by a wet chemical process. The structural and morphological properties of the derived samples were analyzed with X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and high resolution transmission electron microscopy (HRTEM). Impedance analysis was performed in pelletized samples in the frequency range of 1 MHz to 1 GHz. The obtained results were analyzed in correlation with microstructure and doping concentration in the derived samples. The average size of the Hf{sub 1-x}Ti{sub x}O{sub 2} nanoparticles is typically in the range of 4-8 nm depending on the processing temperature. The Hf{sub 1−x}Ti{sub x}O{sub 2} nanoparticles show reduction in crystallinity with the increase in Ti doping. The dielectric constants of the derived samples decrease with the increase in frequency. The ac-conductivity in the samples increases with the increase in frequency irrespective of Ti concentration and shows significant drop with the increase in Ti concentration at all frequencies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Production of National Nuclear Material Archive Subsamples for High Precision Chemical Analysis

With its historical mission as the focal point for production of uranium components for the NNSA nuclear weapons program, the National Nuclear Materials Archive (NNMA) makes use of Y-12's wide range of uranium materials processing knowledge and onsite materials to identify, collect, and preserve sample materials for nuclear forensics purposes. In 2019, Y-12 took on the responsibility for identifying, subsampling, and shipping a total of 24 NNMA samples to the Lawrence Livermore National Laboratory (LLNL) for further forensics analysis. These were highly enriched uranium metal pieces representative of different weapon systems components produced by Y-12 from approximately 1963 to 1993. The purpose was to provide the NNMA program with higher precision analyses of these materials than what is currently available from historical Y-12 production stream data.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Multimodal Tip-Enhanced Nonlinear Optical Nanoimaging of Plasmonic Silver Nanocubes

Optical field localization at plasmonic tip-sample nanojunctions has enabled high spatial resolution chemical analysis through tip-enhanced linear optical spectroscopies, including Raman scattering and photoluminescence. In this work, we illustrate that nonlinear optical processes, including parametric four-wave mixing (4WM), second harmonic/sum-frequency generation (SHG and SFG), and two-photon photoluminescence (TPPL), can be enhanced at plasmonic junctions and spatio-spectrally resolved simultaneously with few-nm spatial resolution under ambient conditions. More importantly, through a detailed analysis of our spectral nano-images, we find that the efficiencies of the local nonlinear signals are determined by sharp tip-sample junction resonances that vary over the few-nanometer length scale because of the corrugated nature of the probe. Namely, plasmon resonances centered at or around the different nonlinear signals are tracked through TPPL, and they are found to selectively enhance nonlinear signals with closely matched optical resonances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Adsorptive Films in Support of In-field UF6 Destructive Assay Sample Collection and Analysis

International Atom Energy Agency (IAEA) safeguard verification measures in gaseous centrifuge enrichment plants (GCEPs) rely on environmental sampling, non-destructive assay (NDA), and destructive assay (DA) sampling and analysis to determine uranium enrichment. UF6 bias defect measurements are made by DA sampling and analysis to assure that enrichment is consistent with declarations. DA samples are collected from a limited number of cylinders for high precision, offsite mass spectrometer analysis. Samples are typically drawn from a sampling tap into a UF6 sample bottle, then packaged, sealed, and shipped under IAEA chain of custody to an offsite analytical laboratory. Future DA safeguard measures may require improvements in efficiency and effectiveness as GCEP capacities increase and UF6 shipping regulations become increasingly more restrictive. The Pacific Northwest National Laboratory (PNNL) DA sampler concept and Laser Ablation Absorption Ratio Spectrometry (LAARS) assay method are under development to potentially provide DA safeguard tools that increase inspection effectiveness and reduce sample shipping constraints. The PNNL DA sampler concept uses a handheld sampler to collect DA samples for either onsite LAARS assay or offsite laboratory analysis. The DA sampler design will use a small sampling planchet that is coated with an adsorptive film to collect controlled quantities of UF6 gas directly from a cylinder or process sampling tap. Development efforts are currently underway at PNNL to enhance LAARS assay performance to allow high-precision onsite bias defect measurements. In this paper, we report on the experimental investigation to develop adsorptive films for the PNNL DA sampler concept. These films are intended to efficiently capture UF6 and then stabilize the collected DA sample prior to onsite LAARS or offsite laboratory analysis. Several porous material composite films were investigated, including a film designed to maximize the chemical adsorption and binding of gaseous UF6 onto the sampling planchet.

destructive assay↗
DOE OSTI2019

Ultra-High Resolution Elemental/Isotopic Mass Spectrometry (m/?m> 1,000,000): Coupling of the Liquid Sampling-Atmospheric Pressure Glow Discharge with an Orbitrap Mass Spectrometer for Applications in Biological Chemistry and Environmental Analysis

Many fundamental questions of astrophysics, biochemistry, and geology rely on the ability to accurately and precisely measure the mass and abundance of isotopes. Taken a step further, the capacity to perform such measurements on intact molecules provides insights into processes in diverse biological systems. Described here is the coupling of a combined atomic and molecular (CAM) ionization source, the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma, with a commercially available ThermoScientific Fusion Lumos mass spectrometer. Demonstrated for the first time is the ionization and isotopically-resolved fingerprinting of a long-postulated, but never mass-spectrometrically observed, bi-metallic complex Hg:Se-cysteine. Such a complex has been implicated as having a role in observations of Hg detoxification by selenoproteins/amino acids. Demonstrated as well is the ability to mass spectrometrically-resolve the geochronologically important isobaric 87Sr and 87Rb species (?m ~ 0.3 mDa, mass resolution m/?m ? 1,700,000). The mass difference in this case reflects the beta-decay of the 87Rb to the stable Sr isotope. These two demonstrations highlight what may be a significant change in bioinorganic and atomic mass spectrometry, with impact expected across a broad spectrum of the physical, biological and geological sciences.

Hoegg, Edward D.↗
DOE OSTI2023

BEYONDPLANCK III. Commander3

We describe the computational infrastructure for end-to-end Bayesian cosmic microwave background (CMB) analysis implemented by the BeyondPlanck Collaboration. The code is called Commander3. It provides a statistically consistent framework for global analysis of CMB and microwave observations and may be useful for a wide range of legacy, current, and future experiments. The paper has three main goals. Firstly, we provide a high-level overview of the existing code base, aiming to guide readers who wish to extend and adapt the code according to their own needs or re-implement it from scratch in a different programming language. Secondly, we discuss some critical computational challenges that arise within any global CMB analysis framework, for instance in-memory compression of time-ordered data, fast Fourier transform optimization, and parallelization and load-balancing. Thirdly, we quantify the CPU and RAM requirements for the current BEYONDPLANCK analysis, finding that a total of 1.5 TB of RAM is required for efficient analysis and that the total cost of a full Gibbs sample for LFI is 170 CPU-hrs, including both low-level processing and high-level component separation, which is well within the capabilities of current low-cost computing facilities. The existing code base is made publicly available under a GNU General Public Library (GPL) license.

79 ASTRONOMY AND ASTROPHYSICS↗