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At least 775 records · Page 43

ftmsRanalysis: An R package for exploratory data analysis and interactive visualization of FT-MS data

The high-resolution and mass accuracy of Fourier transform mass spectrometry (FT-MS) has made it an increasingly popular technique for discerning the composition of soil, plant and aquatic samples containing complex mixtures of proteins, carbohydrates, lipids, lignins, hydrocarbons, phytochemicals and other compounds. Thus, there is a growing demand for informatics tools to analyze FT-MS data that will aid investigators seeking to understand the availability of carbon compounds to biotic and abiotic oxidation and to compare fundamental chemical properties of complex samples across groups. We present ftmsRanalysis, an R package which provides an extensive collection of data formatting and processing, filtering, visualization, and sample and group comparison functionalities. The package provides a suite of plotting methods and enables expedient, flexible and interactive visualization of complex datasets through functions which link to a powerful and interactive visualization user interface, Trelliscope. Example analysis using FT-MS data from a soil microbiology study demonstrates the core functionality of the package and highlights the capabilities for producing interactive visualizations.

97 MATHEMATICS AND COMPUTING↗

Mesoscale simulations of High Burnup Fuel Fragmentation: Applying phase-field modeling to understand high burnup fuel fragmentation during loss of coolant accident conditions

During a loss-of-coolant accident (LOCA) in a nuclear power plant, a rapid increase in temperature is experienced in the fuel. In commercial light water reactors (LWRs), the high burnup structure (HBS) forms in regions of the UO 2 fuel where local burnup is high, characterized by smaller grain sizes and large, overpressurized bubbles. During a LOCA transient, fuel in the HBS region is susceptible to fine fragmentation, where the fuel breaks up into micron-size fragments (sometimes referred to as pulverization). To better understand the mechanisms behind this phenomenon, mesoscale computational modeling using the Idaho National Laboratory code Marmot has been employed to simulate the process of HBS formation and response to a LOCA transient. The process of complete and partial HBS formation was demonstrated in prototypical LWR conditions. The simulated HBS microstructures from these simulations were passed to a phase-field model of fracture. To provide a more direct comparison with experiments, a set of experiments conducted by Studsvik on fine fragmentation/pulverization during LOCA conditions was simulated using the BISON fuel performance code. The temperature profiles from the BISON simulations were passed to a phase-field model to determine the gas bubble pressure as a function of time. These pressure histories were used in a phase-field model of fracture to determine under what conditions and in which types of bubbles fine fragmentation was likely to occur.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Computational Methods for Modeling Electrospray Microdroplet Chemistry for Improved Quantitative Mass Spectrometry

This project aimed at enhancing the quantitative analysis capabilities of electrospray ionization mass spectrometry (ESI-MS) by developing advanced computational methods. The primary focus was to integrate continuum and molecular dynamics simulations to study the behavior of microdroplets in the ESI process, from formation to evaporation. Through this research, we sought to bridge significant length and time scales to provide a comprehensive understanding of how analyte concentrations evolve from bulk solutions into gas-phase ions. This understanding is crucial for addressing challenges such as ionization efficiency, solvent effects, and ion suppression, which currently limit the accuracy of quantitative ESI-MS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of Metal Boride/Carbide Precursors for MOCVD Applications (Office of Naval Research Research Performance Progress Report)

Annual Report for Office of Naval Research (ONR) program office. Highlights the synthetic and corresponding computational efforts surrounding the synthesis and processing of chemical precursors and their subsequent processing for formation of metal carbide products. Focus of this annual report is largely directed toward the computational effort as that manuscript is being finalized for submission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Uncertainty Quantification for Smooth Functional Data with Application to Material Properties

This document outlines a method for processing functional output (i.e., curves) for the ultimate purpose of sampling curves under specified input conditions for use in modeling and simulation uncertainty quantification (UQ) studies. A set of benchmark curves sufficiently representative of the relevant scenario(s) being simulated are provided to the process and formatted as described in Section 1. Principal Component Analysis (PCA) is utilized to discover the components of uncertainty in the benchmark curves and is outlined in Section 2. Section 3 describes the application of uncertainty quantification to the PCA results for the purpose of sampling curves to be used in UQ analysis. Section 4 applies these techniques to an example benchmark dataset. Concluding remarks are provided in the final section.

36 MATERIALS SCIENCE↗

Seasonal/Spatial Vertical New Particle Formation Variation Study (SSVNV) Field Campaign Report

The Seasonal/Spatial Vertical NPF Variation Study (SSVNV) campaign was conducted to investigate vertically resolved aerosol variability, boundary-layer structure, and new particle formation (NPF) processes across contrasting atmospheric environments through coordinated tethered balloon system (TBS) observations during U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) User Facility fixed-site measurements (Dexheimer et al. 2026). The campaign leveraged the overlapping deployments of the third ARM Mobile Facility (AMF3) at Bankhead National Forest (BNF; Kuang et al. 2023, 2026), Alabama, and the first ARM Mobile Facility 1 (AMF1) Coast-Urban-Rural Gradient Atmospheric Experiment (CoURAGE) in the Baltimore region. The campaign was operated by the TBS team led by Darielle Dexheimer from Sandia National Laboratories, in collaboration with the BNF site science team lead by Chongai Kuang from Brookhaven National Laboratory and the ARM team.

54 ENVIRONMENTAL SCIENCES↗

Analysis of noise produced by an orderly structure of turbulent jets

The orderly structure which has been observed recently by numerous researchers within the transition region of subsonic turbulent jets is analyzed to reveal its noise-producing potential. For a circular jet, this structure is molded as a train of toroidal vortex rings which are formed near the jet exit and propagate downstream. The noise produced by the model is evaluated from a reformulation of Lighthill's expression for the far-field acoustic density, which emphasizes the importance of the vorticity within the turbulent flow field. It is shown that the noise production occurs mainly close to the jet exit and depends primarily upon temporal changes in the toroidal radii. The analysis suggests that the process of formation of this regular structure may also be an important contribution of the high-frequency jet noise. These results may be helpful in the understanding of jet-noise generation and in new approaches to jet-noise suppression.

Hardin, J. C.↗

Loss of oxygen, silicon, sulfur, and potassium from the lunar regolith

The processes of formation and maturation of lunar soils lead to enrichments in the heavy stable isotopes of oxygen, silicon, sulfur, and potassium. The isotopic enrichment implies substantial losses of these elements from the moon. Vaporization by micrometeorite impact and by ion sputtering have removed at least 1% of the mass of the regolith. The losses of sulfur and potassium amount to at least 20-30% of their original abundance in the regolith.

Clayton, R. N.↗

Cyanogen induced phosphorylation of D-fructose

It has been demonstrated that a phosphorylated sugar, identified as alpha-D-fructopyranose, can be formed as the result of cyanogen-induced phosphorylation of D-fructose at pH 8.8. The product was isolated from barium and cyclohexylammonium salts and identified on the basis of its chromatographic and electrophoretic properties, its lability to hydrolysis by alkaline phosphatase, the rate of its acid-catalyzed hydrolysis, and the results of periodate oxidation and optical rotatory measurements. These results support the suggestion that the cyanogen-induced phosphorylation of free sugars could be a possible process for formation of sugar phosphates under prebiotic conditions (Halman et al., 1969).

Degani, CH.↗

Validity of disk galaxy simulations

Several n-body calculations have simulated disk galaxies by means of a large number of self-gravitating particles moving on a plane, and have indicated many features in agreement with observation, but also some major disagreements. Some gaps remain in the arguments that results of these simulations represent physically valid consequences of a model in which a disk galaxy is composed entirely of stars. A new formulation of the n-body calculation was designed in polar coordinates, and results obtained with it are used to complete the arguments that the disagreement with observation represents a deficiency in the physical model. The physical process of formation of barlike or two-armed spiral structures from a variety of initial conditions is described; the mechanism is not an m = 2 instability in an initially axisymmetric configuration.

Miller, R. H.↗

Large space structures fabrication experiment

The fabrication machine used for the rolltrusion and on-orbit forming of graphite thermoplastic (CTP) strip material into structural sections is described. The basic process was analytically developed parallel with, and integrated into the conceptual design of, a flight experiment machine for producing a continuous triangular cross section truss. The machine and its associated ancillary equipment are mounted on a Space Lab pallet. Power, thermal control, and instrumentation connections are made during ground installation. Observation, monitoring, caution and warning, and control panels and displays are installed at the payload specialist station in the orbiter. The machine is primed before flight by initiation of beam forming, to include attachment of the first set of cross members and anchoring of the diagonal cords. Control of the experiment will be from the orbiter mission specialist station. Normal operation is by automatic processing control software. Machine operating data are displayed and recorded on the ground. Data is processed and formatted to show progress of the major experiment parameters including stable operation, physical symmetry, joint integrity, and structural properties.

Source record↗

Procedure for extraction of disparate data from maps into computerized data bases

A procedure is presented for extracting disparate sources of data from geographic maps and for the conversion of these data into a suitable format for processing on a computer-oriented information system. Several graphic digitizing considerations are included and related to the NASA Earth Resources Laboratory's Digitizer System. Current operating procedures for the Digitizer System are given in a simplified and logical manner. The report serves as a guide to those organizations interested in converting map-based data by using a comparable map digitizing system.

Junkin, B. G.↗

Bathymetric imaging

Digital topography has, for some years, been formatted and processed into shaded relief images for specific studies involving land use and thermal properties. Application to bathymetry is a new and seemingly fruitful extension of these techniques. Digital terrain models of the earth - combining subaerial topography with an extensive collection of bathymetric soundings - have been processed to yield shaded relief images. These images provide new and exciting insights into submarine geomorphology and portray many aspects of plate tectonic physiography in a manner not previously possible.

Paluzzi, P. R.↗

Hollow-Sphere Production Line

After initial formation, spheroids processed without contaminating touch of solid objects. Spheroid in process supported by acoustic levitation at each work station and transported between stations by combination of acoustic levritation and acoustic propulsion. Automatic sequence of target-pellet fabication allows no contact of solid ojbect with spheroids in process. Potential for manufacture of precise microcapsules for catalysts and medications.

Lee, M. C.↗

Nitriding of titanium and titanium: 8 percent aluminum, 1 percent molybdenum, 1 percent vanadium alloy with an ion-beam source

Titanium and Ti-8Al-1Mo-1V alloy were nitrided with an ion-beam source of nitrogen or argon and nitrogen at a total pressure of 2 x 10 to the minus 4th power to 10 x 10 to the minus 4th power torr. The treated surface was characterized by surface profilometry, X-ray diffractometry, Auger electron spectroscopy and microhardness measurements. The tetragonal Ti2N phase formed in pure titanium and Ti-8Al-1Mo-1V alloy with traces of AlN in the alloy. Two opposite processes competed during the ion-beam-nitriding process: (1) formation of nitrides in the surface layer and (2) sputtering of the nitrided layers by the ion beam. The highest surface hardnesses, about 500 kg/sq mm in titanium and 800 kg/sq mm in Ti-8Al-1Mo-1V, were obtained by ion nitriding with an ion beam of pure nitrogen at 4.2 x 10 to the minus 4th power torr at a beam voltage of 1000 V.

Gill, A.↗

X-ray illumination of globular cluster puzzles

Globular clusters are thought to be among the oldest objects in the Galaxy, and provide, in this connection, important clues for determining the age and process of formation of the Galaxy. The present investigation is concerned with puzzles relating to the X-ray emission of globular clusters, taking into account questions regarding the location of X-ray emitting clusters (XEGC) unusually near the galactic plane and/or galactic center. An adopted model is discussed for the nature, formation, and lifetime of X-ray sources in globular clusters. An analysis of the available data is conducted in connection with a search for correlations between binary formation time scales, central relaxation times, galactic locations, and X-ray emission. The positive correlation found between distance from galactic center and two-body binary formation time for globular clusters, explanations for this correlation, and the hypothesis that X-ray sources in globular clusters require binary star systems provide a possible explanation of the considered puzzles.

Lightman, A. P.↗