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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantifying Phospholipids in Organic Samples Using a Hydrophilic Interaction Liquid Chromatography–Inductively Coupled Plasma High-Resolution Mass Spectrometry (HILIC-ICP-HRMS) Method

Here, in this study, a novel method using hydrophilic interaction liquid chromatography (HILIC) coupled with inductively coupled plasma high-resolution mass spectrometry (ICP-HRMS) was introduced for the quantification of phospholipids in oil samples. The method employed a bridged ethyl hybrid (BEH) stationary phase HILIC column with a tetrahydrofuran (THF)/water mobile phase, enhancing the solubility and detection of phospholipids. During the study, a gradient/matrix effect on ICP-HRMS sensitivity was observed and successfully compensated for experimentally, ensuring reliable quantification results. This approach has proven effective for a wide range of different oil samples including vegetable oils, animal fats, and phospholipid supplements. Notably, this method allowed the direct quantification of phospholipids in oil samples, bypassing the need for prior sample preparation methods, such as solid phase extraction (SPE), thereby streamlining the analytical process. The precision, accuracy, and reduced need for extensive sample preparation offered by this method mark a significant advancement in lipids analysis. Its robustness and broad applicability have substantial implications for industries such as food and renewable energy production, where both efficient and accurate lipid identification and quantification are crucial.

09 BIOMASS FUELS↗
NASA NTRS1989

Evaluation of available analytical techniques for monitoring the quality of space station potable water

To assure the quality of potable water (PW) on the Space Station (SS) a number of chemical and physical tests must be conducted routinely. After reviewing the requirements for potable water, both direct and indirect analytical methods are evaluated that could make the required tests and improvements compatible with the Space Station operation. A variety of suggestions are made to improve the analytical techniques for SS operation. The most important recommendations are: (1) the silver/silver chloride electrode (SB) method of removing I sub 2/I (-) biocide from the water, since it may interfere with analytical procedures for PW and also its end uses; (2) the orbital reactor (OR) method of carrying out chemistry and electrochemistry in microgravity by using a disk shaped reactor on an orbital table to impart artificial G force to the contents, allowing solution mixing and separation of gases and liquids; and (3) a simple ultra low volume highly sensitive electrochemical/conductivity detector for use with a capillary zone electrophoresis apparatus. It is also recommended, since several different conductivity and resistance measurements are made during the analysis of PW, that the bipolar pulse measuring circuit be used in all these applications for maximum compatibility and redundancy of equipment.

Geer, Richard D.↗
DOE OSTI2022

Molecular Characterization of Organophosphorus Compounds in Wildfire Smoke Using 21-T Fourier Transform-Ion Cyclotron Resonance Mass Spectrometry

Here, we present a detailed molecular characterization of organophosphorus compounds in ambient organic aerosol influenced by wildfire smoke. Biomass burning organic aerosol (BBOA) is an important source of phosphorus (P) to surface waters, where even a small imbalance in the P flux can lead to substantial effects on water quality, such as eutrophication, algal blooms, and oxygen depletion. We aimed to exploit the ultrahigh resolving power, mass accuracy, and sensitivity of Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS) to explore the molecular composition of an ambient BBOA sample collected downwind of Pacific Northwest wildfires. The 21-T FT-ICR MS yielded 10533 distinct formulae, which included molecular species comprising C, H, O, and P with or without N, i.e., organophosphorus compounds that have long been quantified in wildfire smoke but have not yet been characterized at the molecular level. The lack of detailed molecular characterization of organophosphorus compounds in BBOA is primarily due to their inherently low concentrations in aerosols and poor ionization efficiency in complex mixtures. We demonstrate that the exceptional sensitivity of the 21-T FT-ICR MS allows qualitative analysis of a previously uncharacterized fraction of BBOA without its selective concentration from the organic matrix, exemplifying the need for ultrahigh-resolution tools for a more detailed and accurate molecular depiction of such complex mixtures.

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

Sustainable Recycling of Rare-Earth Elements from NdFeB Magnet Swarf: Techno-Economic and Environmental Perspectives

Rare-earth elements (REEs) are increasingly susceptible to supply risks due to their limited geographical availability and growing demand in clean energy applications such as neodymium-iron-boron (NdFeB) magnets used in electric vehicles and wind turbines. When NdFeB magnets are produced, 6–73% of swarf is generated during the manufacturing steps. This paper presents an innovative technology that utilizes copper nitrate to dissolve REEs in NdFeB magnet swarf and subsequently recovers ~97% of them as mixed rare-earth oxides (REOs) of purity higher than 99.5%. Techno-economic analysis (TEA) and life cycle assessment (LCA) quantified the economic and environmental impacts of adopting the proposed acid-free dissolution technology, projecting a net profit margin of 12–43% and a global warming impact reduction by up to 73% compared to the prevailing REO production routes in China. As copper nitrate is the single largest contributor to the cost and environmental footprint, recycling of copper nitrate was investigated as well as using alternative copper salts (e.g., copper acetate), revealing significant improvements in TEA and LCA results. Dysprosium was a major revenue source, highlighting the importance of targeting electric vehicle magnets that are rich in dysprosium. As the REO market is volatile, sensitivity analysis was employed to evaluate the profitability of the proposed technology under different REO prices over the last 11 years. Overall, our results confirmed the economic and environmental viability of the proposed technology for sustainable recycling of REEs from the NdFeB magnet swarf.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis

Our recent success in exploiting graphical processing units (GPUs) to accelerate quantum chemistry computations led to the development of the ab initio nanoreactor, a computational framework for automatic reaction discovery and kinetic model construction. In this work, we apply the ab initio nanoreactor to methane pyrolysis, from automatic reaction discovery to path refinement and kinetic modeling. Elementary reactions occurring during methane pyrolysis are revealed using GPU-accelerated ab initio molecular dynamics simulations. Subsequently, these reaction paths are refined at a higher level of theory with optimized reactant, product, and transition state geometries. Reaction rate coefficients are calculated by transition state theory based on the optimized reaction paths. The discovered reactions lead to a kinetic model with 53 species and 134 reactions, which is validated against experimental data and simulations using literature kinetic models. We highlight the advantage of leveraging local brute force and Monte Carlo sensitivity analysis approaches for efficient identification of important reactions. Both sensitivity approaches can further improve the accuracy of the methane pyrolysis kinetic model. The results in this work demonstrate the power of the ab initio nanoreactor framework for computationally affordable systematic reaction discovery and accurate kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Robustness of slow contraction to cosmic initial conditions

We present numerical relativity simulations of cosmological scenarios in which the universe is smoothed and flattened by undergoing a phase of slow contraction and test their sensitivity to a wide range of initial conditions. Our numerical scheme enables the variation of all freely specifiable physical quantities that characterize the initial spatial hypersurface, such as the initial shear and spatial curvature contributions as well as the initial field and velocity distributions of the scalar that drives the cosmological evolution. In particular, we include initial conditions that are far outside the perturbative regime of the well-known attractor scaling solution. We complement our numerical results by analytically performing a complete dynamical systems analysis and show that the two approaches yield consistent results.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Coupled atmosphere/canopy model for remote sensing of plant reflectance features

Solar radiative transfer through a coupled system of atmosphere and plant canopy is modeled as a multiple-scattering problem through a layered medium of random scatterers. The radiative transfer equation is solved by the discrete-ordinates finite-element method. Analytic expressions are derived that allow the calculation of scattering and absorption cross sections for any plant canopy layer form measurable biophysical parameters such as the leaf area index, leaf angle distribution, and individual leaf reflectance and transmittance data. An expression for a canopy scattering phase function is also given. Computational results are in good agreement with spectral reflectance measurements directly above a soybean canopy, and the concept of greenness- and brightness-transforms of Landsat MSS data is reconfirmed with the computed results. A sensitivity analysis with the coupled atmosphere/canopy model quantifies how satellite-sensed spectral radiances are affected by increased atmospheric aerosols, by varying leaf area index, by anisotropic leaf scattering, and by non-Lambertian soil boundary conditions. Possible extensions to a 2-D model are also discussed.

Gerstl, S. A.↗
NASA NTRS1987

The application of emulation techniques in the analysis of highly reliable, guidance and control computer systems

Emulation techniques can be a solution to a difficulty that arises in the analysis of the reliability of guidance and control computer systems for future commercial aircraft. Described here is the difficulty, the lack of credibility of reliability estimates obtained by analytical modeling techniques. The difficulty is an unavoidable consequence of the following: (1) a reliability requirement so demanding as to make system evaluation by use testing infeasible; (2) a complex system design technique, fault tolerance; (3) system reliability dominated by errors due to flaws in the system definition; and (4) elaborate analytical modeling techniques whose precision outputs are quite sensitive to errors of approximation in their input data. Use of emulation techniques for pseudo-testing systems to evaluate bounds on the parameter values needed for the analytical techniques is then discussed. Finally several examples of the application of emulation techniques are described.

Migneault, Gerard E.↗
NASA NTRS1990

Aeroelastic optimization of a helicopter rotor using an efficient sensitivity analysis

To reduce oscillatory hub loads in forward flight, a structural optimization analysis of a hingeless helicopter rotor has been developed and applied. The aeroelastic analysis of the rotor is based on a finite element method in space and time, and linked with automated optimization algorithms. For the optimization analysis two types of structural representation are used: a generic stiffness-distribution and a single-cell thin-walled beam. For the first type, the design variables are nonstructural mass and its placement, chordwise center of gravity offset from the elastic axis, and stiffness. For the second type, width, height and thickness of spar are used as design variables. For the behavior constraints, frequency placement, autorotational inertia and aeroelastic stability of the blade are included. The required sensitivity derivatives are obtained using a direct analytical approach. An optimum oscillatory hub load shows a 25-77 percent reduction for the generic blade, and 30-50 percent reduction for the box-beam.

Lim, Joon W.↗
NASA NTRS1993

Thin film processing of photorefractive BaTiO3

During the period covered by this report, October 11, 1991 through October 10, 1992, the research has progressed in a number of different areas. The sol-gel technique was initially studied and experimentally evaluated for depositing films of BaTiO3. The difficulties with the precursors and the poor quality of the films deposited lead to the investigation of pulsed laser deposition as an alternative approach. The development of the pulsed laser deposition technique has resulted in continuous improvements to the quality of deposited films of BaTiO3. The initial depositions of BaTiO3 resulted in amorphous films, however, as the pulsed laser deposition technique continued to evolve, films were deposited in the polycrystalline state, then the textured polycrystalline state, and most recently heteroepitaxial films have also been successfully deposited on cubic (100) oriented SrTiO3 substrates. A technique for poling samples at room temperature and in air is also undergoing development with some very preliminary but positive results. The analytical techniques, which include x-ray diffraction, ferroelectric analysis, UV-Vis spectrophotometry, scanning electron microscopy with x-ray compositional analysis, optical and polarized light microscopy, and surface profilometry have been enhanced to allow for more detailed evaluation of the samples. In the area of optical characterization, a pulsed Nd:YAG laser has been incorporated into the experimental configuration. Now data can also be acquired within various temporal domains resulting in more detailed information on the optical response of the samples and on their photorefractive sensitivity. The recent establishment of collaborative efforts with two departments at Johns Hopkins University and the Army Research Lab at Fort Belvoir has also produced preliminary results using the metallo-organic decomposition technique as an alternative method for thin film processing of BaTiO3. RF and DC sputtering is another film deposition approach that should be initiated in the near future. Other techniques for optical characterization, which may even allow for intragrannular (within single grains) investigations, are also being considered.

Schuster, Paul R.↗
NASA NTRS1991

Dynamic analysis and control of lightweight manipulators with flexible parallel link mechanisms

The flexible parallel link mechanism is designed for increased rigidity to sustain the buckling when it carries a heavy payload. Compared to a one link flexible manipulator, a two link flexible manipulator, especially the flexible parallel mechanism, has more complicated characteristics in dynamics and control. The objective of this research is the theoretical analysis and the experimental verification of dynamics and control of a two link flexible manipulator with a flexible parallel link mechanism. Nonlinear equations of motion of the lightweight manipulator are derived by the Lagrangian method in symbolic form to better understand the structure of the dynamic model. A manipulator with a flexible parallel link mechanism is a constrained dynamic system whose equations are sensitive to numerical integration error. This constrained system is solved using singular value decomposition of the constraint Jacobian matrix. The discrepancies between the analytical model and the experiment are explained using a simplified and a detailed finite element model. The step response of the analytical model and the TREETOPS model match each other well. The nonlinear dynamics is studied using a sinusoidal excitation. The actuator dynamic effect on a flexible robot was investigated. The effects are explained by the root loci and the Bode plot theoretically and experimentally. For the base performance for the advanced control scheme, a simple decoupled feedback scheme is applied.

Lee, Jeh Won↗
NASA NTRS1995

SSME Propellant Path Leak Detection

The primary objective of this phase of the investigation is the experimental validation of techniques for detecting and analyzing propellant path external leaks which have a high probability of occurring on the SSME. The selection of candidate detection methods requires a good analytic model for leak plumes which would develop from external leaks and an understanding of radiation transfer through the leak plume. One advanced propellant path leak detection technique is obtained by using state-of-art technology of infrared (IR) thermal imaging systems combined with computer, digital image processing and expert systems for the engine protection. The feasibility of the IR leak plume detection will be evaluated on subscale simulated laboratory plumes to determine sensitivity, signal to noise, and general suitability for the application. The theoretical analysis was undertaken with the objective of developing and testing simple, easy-to-use models to predict the amount of radiation coming from a radiation source, background plate (BP), which can be absorbed, emitted and scattered by the gas leaks.

Roger Crawford↗
NASA NTRS2009

Analytic Shielding Optimization to Reduce Crew Exposure to Ionizing Radiation Inside Space Vehicles

A sustainable lunar architecture provides capabilities for leveraging out-of-service components for alternate uses. Discarded architecture elements may be used to provide ionizing radiation shielding to the crew habitat in case of a Solar Particle Event. The specific location relative to the vehicle where the additional shielding mass is placed, as corroborated with particularities of the vehicle design, has a large influence on protection gain. This effect is caused by the exponential- like decrease of radiation exposure with shielding mass thickness, which in turn determines that the most benefit from a given amount of shielding mass is obtained by placing it so that it preferentially augments protection in under-shielded areas of the vehicle exposed to the radiation environment. A novel analytic technique to derive an optimal shielding configuration was developed by Lockheed Martin during Design Analysis Cycle 3 (DAC-3) of the Orion Crew Exploration Vehicle (CEV). [1] Based on a detailed Computer Aided Design (CAD) model of the vehicle including a specific crew positioning scenario, a set of under-shielded vehicle regions can be identified as candidates for placement of additional shielding. Analytic tools are available to allow capturing an idealized supplemental shielding distribution in the CAD environment, which in turn is used as a reference for deriving a realistic shielding configuration from available vehicle components. While the analysis referenced in this communication applies particularly to the Orion vehicle, the general method can be applied to a large range of space exploration vehicles, including but not limited to lunar and Mars architecture components. In addition, the method can be immediately applied for optimization of radiation shielding provided to sensitive electronic components.

Gaza, Razvan↗
DOE OSTI2024

Numerical Evaluation of Effective Thermal Conductivity of PCM with Metal Foam Incorporating Buoyancy Effects for Thermal Energy Storage

The thermal energy storage (TES) system has the capability to efficiently preserve thermal energy directly derived from the energy source, minimizing any conversion losses. Especially latent heat storage offers distinct advantages, including a substantial increase in energy storage density and minimization of temperature fluctuations within the plants. However, the phase change material (PCM) employed in latent heat storage has low thermal conductivity. Consequently, various studies are being conducted to enhance heat transfer. One approach to enhance heat transfer involves utilizing metal foam to maximize the heat transfer area. However, modeling metal foam with its intricate structure is a challenging task in numerical analysis. For this reason, ongoing research focuses on simplifying the modeling of metal foam. Nevertheless, fully encompassing all the characteristics of actual metal foam proves to be a challenging task for the simplified analytical model. The objective of this paper is to interpret the simple lattice metal foam analysis model from the perspective of behavior induced by buoyancy. When comparing the analysis results of solid PCM and liquid PCM with the same thermal conductivity under changes in porosity and gravity direction, we conducted an analysis to discern the trends in effective thermal conductivity that are overestimated due to convection. In the analysis, a constant heat flux of 10 kW and a constant surface boundary condition of 350 K were applied, and a sensitivity study regarding the mesh was conducted. The results indicate that, from the perspective of gravity in the simple lattice model, the solid analysis yields an effective thermal conductivity 29-47% higher compared to the liquid analysis. Additionally, as porosity increases, there is an observed increase of 24-33% in effective thermal conductivity.

25 ENERGY STORAGE↗
DOE OSTI2024

Electrothermal vaporization as a new method for pre-inspection check samples

The use of electrothermal vaporization (ETV) has not been readily applied to nuclear safeguards or pre inspection check (PIC) sample analysis, even though the technique is ideally suited for low level (pg) isotopic quantification due to its high analyte transport efficiency. Here demonstrate the ETV method for PIC safeguard analysis. The ETV system is an automated, commercial of the shelf (COTS) technology, with the capability to introduce solid samples to a mass spectrometer platform. The system has been shown to simultaneously determine uranium assay, and the major isotopic ratios for uranium and plutonium. The ETV unit has demonstrated analysis up to 50 samples a day autonomously. The utilization of this ETV methodology provide a secondary option to the current PIC analysis and offers high throughput, enhanced sensitivity, and broader isotopic detection platform.

Hexel, Cole↗
NASA NTRS2006

Ion-Exclusion Chromatography for Analyzing Organics in Water

A liquid-chromatography technique has been developed for use in the quantitative analysis of urea (and of other nonvolatile organic compounds typically found with urea) dissolved in water. The technique involves the use of a column that contains an ion-exclusion resin; heretofore, this column has been sold for use in analyzing monosaccharides and food softeners, but not for analyzing water supplies. The prior technique commonly used to analyze water for urea content has been one of high-performance liquid chromatography (HPLC), with reliance on hydrophobic interactions between analytes in a water sample and long-chain alkyl groups bonded to an HPLC column. The prior technique has proven inadequate because of a strong tendency toward co-elution of urea with other compounds. Co-elution often causes the urea and other compounds to be crowded into a narrow region of the chromatogram (see left part of figure), thereby giving rise to low chromatographic resolution and misidentification of compounds. It is possible to quantitate urea or another analyte via ultraviolet- and visible-light absorbance measurements, but in order to perform such measurements, it is necessary to dilute the sample, causing a significant loss of sensitivity. The ion-exclusion resin used in the improved technique is sulfonated polystyrene in the calcium form. Whereas the alkyl-chain column used in the prior technique separates compounds on the basis of polarity only, the ion-exclusion-resin column used in the improved technique separates compounds on the basis of both molecular size and electric charge. As a result, the degree of separation is increased: instead of being crowded together into a single chromatographic peak only about 1 to 2 minutes wide as in the prior technique, the chromatographic peaks of different compounds are now separated from each other and spread out over a range about 33 minutes wide (see right part of figure), and the urea peak can readily be distinguished from the other peaks. Although the analysis takes more time in the improved technique, this disadvantage is offset by two important advantages: Sensitivity is increased. The minimum concentration of urea that can be measured is reduced (to between 1/5 and 1/3 of that of the prior technique) because it is not necessary to dilute the sample. The separation of peaks facilitates the identification and quantitation of the various compounds. The resolution of the compounds other than urea makes it possible to identify those compounds by use of mass spectrometry.

Sauer, Richard↗
DOE OSTI2022

Demonstration of non-destructive and isotope-sensitive material analysis using a short-pulsed laser-driven epi-thermal neutron source

Neutrons are a valuable tool for non-destructive material investigation as their interaction cross sections with matter are isotope sensitive and can be used complementary to x-rays. So far, most neutron applications have been limited to large-scale facilities such as nuclear research reactors, spallation sources, and accelerator-driven neutron sources. Here we show the design and optimization of a laser-driven neutron source in the epi-thermal and thermal energy range, which is used for non-invasive material analysis. Neutron resonance spectroscopy, neutron radiography, and neutron resonance imaging with moderated neutrons are demonstrated for investigating samples in terms of isotope composition and thickness. The experimental results encourage applications in non-destructive and isotope-sensitive material analysis and pave the way for compact laser-driven neutron sources with high application potential.

36 MATERIALS SCIENCE↗
NASA NTRS1995

A Helium GC/IMS for the Analysis of Extraterrestrial Volatiles in Exobiology Flight Experiments

For exobiology experiments on board spacecraft or space probes, a wide range of chemical species often must be detected and identified. The limited amount of power and space available for flight instruments severely limits the number of instruments that can be flown on any given mission. It is important then, that these experiments utilize instrumentation with universal response, so that all species of interest can be analyzed. Instrumentation to fulfill the analytical requirements of exobiology experiments has been developed utilizing Gas Chromatography - Ion Mobility Spectrometry. The Gas Chromatograph (GC) combines columns developed specifically for the complex mixtures anticipated with highly sensitive Metastable Ionization Detectors (a type of Helium Ionization Detector). To satisfy the limitations placed on resources, the Ion Mobility Spectrometer (IMS) uses the same ultra high purity helium as the GC. This GC-MS provides the analytical capability to fulfill a wide range of exobiology flight experiment applications and has been included on a proposed Discovery Mission and proposals for both Lander and Orbiter of the European Space Agency's Rosetta Comet Mission. A data base of helium IMS spectra is now being built for these future applications.

Kojiro, Daniel R.↗