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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Elucidating the Influence of Metal Surface Composition on Organic Adsorbate Binding Using Active Particle Dynamics

The adsorption strengths of organic compounds on metal surfaces are sensitive to the metal composition, and they play a central role in many catalytic reactions, helping to control the coverage of the reactant and altering the overall reaction rate. While adsorption energies are straightforward to measure and calculate in vacuum and gas-phase environments, adsorption energetics can be dramatically altered by the presence of solvent in liquid-phase reactions. However, the effects of metal composition on binding strengths in a liquid environment are less well understood, primarily due to the difficulty of accurate in situ measurements of organic binding on metal surfaces in the liquid phase. Here, we utilize the motion of active particles in water to probe the adsorption energies of an organic adsorbate (furfural) on a range of metal surfaces (pure Pd, pure Pt, and four PdAu alloy compositions) to elucidate the effect of metal composition. Janus particles with catalytic caps of particular metal compositions all exhibited active motion resulting from consumption of H 2 O 2 ; adsorbate binding was inferred through the decrease in the velocity of active motion and was modeled by a Langmuir adsorption isotherm. The measured adsorption affinities were used to extract the adsorption enthalpy of furfural on the different metals. The Pd surface was found to bind furfural more strongly than the Pt surface by some 10 kJ/mol. Furthermore, the adsorption of furfural on the alloys was found to increase monotonically in magnitude with Pd content. As a result, the data reported herein aid the development of accurate understanding of organic adsorption in the presence of solvent and the role of the metal surface in tuning adsorption strengths to optimize catalytic processes in the liquid phase.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effective field theory interactions for liquid argon target in DarkSide-50 experiment

We reanalize data collected with the DarkSide-50 experiment and recently used to set limits on the spin-independent interaction rate of weakly interacting massive particles (WIMPs) on argon nuclei with an effective field theory framework. The dataset corresponds to a total (16660 ± 270) kg d exposure using a target of low-radioactivity argon extracted from underground sources. We obtain upper limits on the effective couplings of the 12 leading operators in the nonrelativistic systematic expansion. For each effective coupling we set constraints on WIMP-nucleon cross sections, setting upper limits between 2.4×10-45 cm2 and 2.3×10-42 cm2 (8.9 ×10-45 cm2 and 6.0 ×10-42 cm2) for WIMPs of mass of 100 GeV/c2 (1000 GeV/c2) at 90% confidence level.

Agnes, P↗
DOE OSTI2017

Controlling the intermediate structure of an ionic liquid for f-block element separations

Recent research has revealed molecular structure beyond the inner coordination sphere is essential in defining the performance of separations processes, but nevertheless remains largely unexplored. Here we apply small angle neutron scattering (SANS) and x-ray absorption fine structure (XAFS) spectroscopy to investigate the structure of an ionic liquid system studied for f-block element separations. SANS data reveal dramatic changes in the ionic liquid microstructure (~150 Å) which we demonstrate can be controlled by judicious selection of counter ion. Mesoscale structural features (> 500 Å) are also observed as a function of metal concentration. XAFS analysis supports formation of extended aggregate structures, similar to those observed in traditional solvent extraction processes, and suggest additional parallels may be drawn from further study. As a result, achieving precise tunability over the intermediate features is an important development in controlling mesoscale structure and realizing advanced new forms of soft matter.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Structure factor of model bidisperse ferrofluids with relatively weak interparticle interactions

In the present manuscript we develop a theoretical approach to describe the pair correlation function of bidisperse magnetic dipolar hard- and soft-spheres. We choose bidisperse system as the first step to allow for polydispersity when studying thermodynamics of magnetic fluids. Using diagram technique we calculate the virial expansion of the pair correlation function up to the first order in density and fourth order in the dipolar strength. Even though, the radial distribution functions are extremely sensitive to the steric potential, we show that the behaviour of the isotropic centre-centre structure factor is almost indifferent to the type of the short-range repulsion. We extensively compare our theoretical results to the data of molecular dynamics simulations, which helps us to understand the range of validity of the virial expansion both on density and magnetic dipolar strength. We also investigate the influence of the granulometric composition on the height, width, and position of the structure factor first peak in order to clarify whether it is possible to extract structural information from experimentally measured small angle neutron scattering intensities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

California GAMA Special Study. Development of a Capability for the Analysis of Krypton-85 in Groundwater Samples

A capability for the analysis of krypton-85 ( 85 Kr) in groundwater samples was developed at LLNL. Samples are collected by extracting gas from 2000-4000 L of groundwater at the well, yielding approximately 0.2 cm 3 STP krypton. Sample collection takes 1 to 4 hours. Krypton is purified in the laboratory using a combination of molecular sieve and activated charcoal traps, and transferred to a liquid scintillation vial. The 85 Kr activity is measured by liquid scintillation on a Quantulus 1220 liquid scintillation counter from PerkinElmer. The detection limit for a typical 0.2 cm 3 Kr sample size is 11% of the present day activity in air, corresponding to the decay corrected activity in air in 1987. The typical measurement uncertainty is below 10% for recently recharged samples. Six groundwater samples were collected, purified and counted. 85 Kr was not detected in any of the samples counted at LLNL. 85 Kr was detected by the low level counting laboratory of Bern University in all samples between 1.5 and 6.6 decays per minute per cm 3 krypton, corresponding to decay corrected activities in air between 1971 and 1985. The new capability is an excellent complement to tritium-helium, expanding the existing suite of age dating tools available to the GAMA program ( 35 S, 3 H/ 3 He, 14 C and radiogenic helium). 85 Kr can replace 3 H/ 3 He in settings where 3 H/ 3 He ages are impossible to determine (for example where terrigenic helium overwhelms tritiogenic helium) and provides additional insight into travel time distributions in complex mixed groundwater systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Opportunities for Utilization of Low-Cost Algae Resources: Techno-Economic Analysis Screening for Near-Term Deployment (Parts 1 and 2)

This report presents a comprehensive techno-economic analysis (TEA) for the production, collection, or procurement of several low-cost algae resources that may otherwise be considered "waste" biomass materials today, as well as the utilization of these materials through exemplary conversion processes to produce renewable fuels and chemicals. In contrast to conventional TEA models attributed to large-scale algae "farming" approaches, which may be able to produce substantially more biomass and thus fuels/products at a national scale in the future, this assessment focuses on understanding opportunities and costs for such "waste" algal biomass resources as may be available at considerably lower cost today. Economics for base case assumptions and a range of sensitivity scenarios are presented, employing conversion technologies that are simple and well understood, and thus may be deployed at smaller community scale in the near term, as a means to support and expand a nascent algae industry on the way to employing a larger commercial algae farm approach for commodity-scale production. Specifically, three algal biomass resources are considered in this assessment, as may be sourced from (1) municipal wastewater treatment (WWT) utilizing algae in place of more conventional technologies for nitrogen/phosphorus removal, (2) collection and removal of harmful algal bloom (HAB) biomass as proliferates in certain inland water bodies, and (3) procurement of residual biomass following commercial lipid extraction (EXT) operations performed at smaller scale by industry today focused on higher-value nutraceutical applications. These three resources are evaluated through two conversion pathways: (1) combined algal biomass processing (CAP) through a simple/low-complexity configuration, and (2) anaerobic digestion (AD). The CAP pathway produces liquid fuels and chemical coproducts (polymer for off-site upgrading to bioplastics), whereas the AD pathway produces biogas (specifically renewable natural gas [RNG]) and crop fertilizer coproducts. To streamline the discussion, this report is broken into two sections: Part 1 focuses on WWT-derived biomass, and Part 2 on HAB and EXT biomass.

09 BIOMASS FUELS↗
DOE OSTI2023

Rheological Properties of Small-Molecular Liquids at High Shear Strain Rates

Molecular-scale understanding of rheological properties of small-molecular liquids and polymers is critical to optimizing their performance in practical applications such as lubrication and hydraulic fracking. We combine nonequilibrium molecular dynamics simulations with two unsupervised machine learning methods: principal component analysis (PCA) and t-distributed stochastic neighbor embedding (t-SNE), to extract the correlation between the rheological properties and molecular structure of squalane sheared at high strain rates (10 6 –10 10 s -1 ) for which substantial shear thinning is observed under pressures P ϵ 0.1–955 MPa at 293 K. Intramolecular atom pair orientation tensors of 435 × 6 dimensions and the intermolecular atom pair orientation tensors of 61 × 6 dimensions are reduced and visualized using PCA and t-SNE to assess the changes in the orientation order during the shear thinning of squalane. Dimension reduction of intramolecular orientation tensors at low pressures P = 0.1,100 MPa reveals a strong correlation between changes in strain rate and the orientation of the side-backbone atom pairs, end-backbone atom pairs, short backbone-backbone atom pairs, and long backbone-backbone atom pairs associated with a squalane molecule. At high pressures P ≥ 400 MPa, the orientation tensors are better classified by these different pair types rather than strain rate, signaling an overall limited evolution of intramolecular orientation with changes in strain rate. Dimension reduction also finds no clear evidence of the link between shear thinning at high pressures and changes in the intermolecular orientation. The alignment of squalane molecules is found to be saturated over the entire range of rates during which squalane exhibits substantial shear thinning at high pressures.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Ionomer-Membrane Water Processing Methods

This disclosure provides water processing apparatuses, systems, and methods for recovering water from wastewater such as urine. The water processing apparatuses, systems, and methods can utilize membrane technology for extracting purified water in a single step. A containment unit can include an ionomer membrane, such as Nafion(TradeMark) over a hydrophobic microporous membrane, such as polytetrafluoroethylene (PTFE). The containment unit can be filled with wastewater, and the hydrophobic microporous membrane can be impermeable to liquids and solids of the wastewater but permeable to gases and vapors of the wastewater, and the ionomer membrane can be permeable to water vapor but impermeable to one or more contaminants of the gases and vapors. The containment unit can be exposed to a dry purge gas to maintain a water vapor partial pressure differential to drive permeation of the water vapor, and the water vapor can be collected and processed into potable water.

MacCallum, Taber K.↗
NASA NTRSDate not supplied

In-Situ Reaction Monitoring for Lunar Applications Utilizing a Single Quadrupole Residual Gas Analyzer

With a revived focus to create a permanent presence on the moon and in preparation for future Mars exploration, it is imperative that all resources are utilized to their fullest potential.[1] In-Situ Resource Utilization (ISRU) will be critical for future mission success as it would enable independent operation of missions while minimally relying on the complex supply chain created between the Earth, moon and Mars. One of the most critical resources that have been identified for ISRU is the creation of liquid oxygen(LO2) for not only breathable air, but also for rocket propellant. On the moon and potentially Mars, one of the most O2 rich resources is in the presence of regolith.[2],[3] Although there are numerous minerals within regolith and various processes to extract O2,this is not the scope of this paper. Since the O2 extraction method can vary, a critical standardized analytical method is needed to verify O2(or oxygenated precursor compounds) for extraction efficiency and purity. Our group utilizes a modified consumer off-the-shelf (COTS), Residual Gas Analyzer (RGA) Single Quadrupole Mass Spectrometer (QMS). Due to the current field mission requirements, the gas analysis module will need to rely only on mass-to-charge ratios (m/z) and peak intensities to differentiate and quantitate targeted gas-phase reactants or products, i.e. carbon monoxide(CO), carbon dioxide (CO2), methane (CH4) and hydrogen (H2). However, due to solar wind implanted volatiles and various other compounds present in lunar regolith, such as nitrogen (N2), helium (He), and deuterium (D2), deconvolution and quantification of isobaric compounds becomes quite difficult. Specifically, the presence of N2 makes quantification of CO, an oxygenated precursor, difficult due to both compounds having a peak at m/z 28.

Mass Spectrometry↗
DOE OSTI2013

Beam-spin Asymmetries from Semi-inclusive Pion Electroproduction

The moment of the semi-inclusive deep inelastic scattering (SIDIS) cross section corresponding to a polarized lepton scattering from an unpolarized target is Asin?LU. It has been extracted from measurements of beam-spin asymmetries (BSAs) from pion electro-production in SIDIS. Data were taken with the continuous electron beam accelerator facility (CEBAF) Large Acceptance Spectrometer (CLAS) at Jefferson Lab using a 5.498 GeV longitudinally polarized electron beam and an unpolarized liquid hydrogen target. All three pion channels (?+, ?0 and ??) were measured simultaneously over a large range of kinematics at the intermediate Q2 range (Q2? 1 - 4.5 GeV2). The moment is measured as functions of z, PT, x, and Q2. Asin?LU is a twist-3 structure providing information about quark-gluon-quark correlations. This new high statistical data will provide an important means of studying the transverse degrees of freedom in the nucleon.

Gohn, Wesley↗
DOE OSTI2013

The Radioactivity Characteristics of the NPP Charcoal Sample Contaminated by Carbon-14 - 13531

The radioactivity of {sup 14}C-contaminated charcoal sample was analyzed by using a high temperature oxidation and liquid scintillation counting method. The radioactivity of the sample was monotonically increased according to the increase of the combustion time at each temperature where the experimental uncertainty was calculated in the 95 % confidence level. It showed that the {sup 14}C radioactivity was not completely extracted from the sample by simply increasing the combustion time unless the combustion temperature was high enough. The higher the combustion temperature was, the higher the recovery during the first 30 minutes was. The first 30 minute recoveries were 100 % at a temperature equal to or greater than 450 deg. C. The ratios of the recovery during the first 30 minutes to the total recovery during whole duration were more than 90 % at each experiment temperature. It was understood that the temperature was a critical factor for the complete removal of the {sup 14}C from the waste sample. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone

Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying. For one such process as liquid-metal dealloying (LMD), phase field models have been developed to understand the mechanisms leading to complex morphologies. However, the LMD governing equations in these models often involve coupled non-linear partial differential equations (PDE), which are challenging to solve numerically. In particular, numerical stiffness in the PDEs requires an extremely refined time step size (on the order of 10 -12 s or smaller). This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required. This motivates the development of surrogate models capable of leaping forward in time, by skipping several consecutive time steps at-once. In this paper, we propose a U-shaped adaptive Fourier neural operator (U-AFNO), a machine learning (ML) based model inspired by recent advances in neural operator learning. U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields, and passes the latent space through a vision transformer (ViT) implemented in the Fourier space (AFNO). We use U-AFNOs to learn the dynamics of mapping the field at a current time step into a later time step. We also identify global quantities of interest (QoI) describing the corrosion process (e.g., the deformation of the liquid-metal interface, lost metal, etc.) and show that our proposed U-AFNO model is able to accurately predict the field dynamics, in spite of the chaotic nature of LMD. Most notably, our model reproduces the key microstructure statistics and QoIs with a level of accuracy on par with the high-fidelity numerical solver, while achieving a significant 11, 200 × speed-up on a high-resolution grid when comparing the computational expense per time step. Finally, we also investigate the opportunity of using hybrid simulations, in which we alternate forward leaps in time using the U-AFNO with high-fidelity time stepping. We demonstrate that while advantageous for some surrogate model design choices, our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.

36 MATERIALS SCIENCE↗
NASA NTRS1999

In-Situ Production of Solar Power Systems for Exploration

Current proposals for developing an extended human presence, beyond space stations, on the Moon and Mars increasingly consider the processing of non-terrestrial materials essential for keeping the Earth launch burden reasonable. Utilization of in-situ resources for construction of lunar and Mars bases will initially require assessment of resource availability followed by the development of economically acceptable and technically feasible extractive processes. In regard to materials processing and fabrication the lower gravity level on the Moon (0.125 g) and Mars (0.367 g) will dramatically change the presently accepted hierarchy of materials in terms of specific properties, a factor which must be understood and exploited. Furthermore, significant changes are expected in the behavior of liquid materials during processing. In casting, for example, mold filling and associated solidification processes have to be reevaluated. Finally microstructural development and therefore material properties, presently being documented through on-going research in microgravity science and applications, needs to be understood and scaled to the reduced gravity environments. One of the most important elements of a human planetary base is power production. Lunar samples and geophysical measurements returned by the Apollo missions provide detailed data on the composition and physical characteristics of the lunar materials and environment. Based on this knowledge and extrapolations of terrestrial industrial experience it is clear that several types of solar-to-electric converters can be manufactured on the Moon. It is conceivable that well over 90% of a solar-to- electric power system could be made from lunar materials. Production and utilization of photovoltaic devices for solar energy production on Earth is primarily driven by the market economy. On Earth a production plant for photovoltaic devices is intimately linked to the planets massive industrial base. A selection of off the shelf refined materials are available as well as cheap fast transportation on demand. The processes takes place (except for the few seconds reprieve in shot towers etc.) under one gravity, with solar radiation significantly modulated by weather, and under conditions where one atmosphere is free and high vacuum is cumbersome and expensive. Off Earth, on lunar or Mars bases, the cost of photovoltaic power is driven by transport costs - Earth launch, deep space transport, landing on the planetary surface. Thus there is a premium for processes that are materials self-sufficient or for closed loop in-situ processes. The lack of differentiated ores on the Moon, and lack of explored minerals on Mars and interplanetary space give a premium to universal/non-ore-specific mineral extractive processes. Initially a semiconductor/photovoltaic production facility will build on no conveniently located industrial base, further increasing the premium on closed loop self sufficient processes.

Curreri, Peter A.↗
DOE OSTI2013

First-principles energetics of water clusters and ice: A many-body analysis

Standard forms of density-functional theory (DFT) have good suggestive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Current work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.

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

Signatures of multiple charge excitations in resonant inelastic x-ray scattering spectra of metals

In this work, we study how multiple charge excitations appear in the resonant inelastic x-ray scattering (RIXS) spectra of metals. Typically, the focus is upon single excitations in the problem, the plasmons and electron-hole pairs, while the multiexcitation processes are neglected. However, at small momentum transfer the multiexcitation contributions may dominate the signal and one needs to understand how to interpret the data in such cases. In particular, we demonstrate how to “decode” the total multiexcitation intensity and extract the plasmon dispersion. Furthermore, while our calculations are based on the random phase approximation for jellium, which does not allow us to obtain quantitatively precise results in the entire region of parameters, we expect them to capture semiqualitatively all features expected for charged Fermi-liquid states, including universal and singular properties of the RIXS spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Near-Monochromatic Tuneable Cryogenic Niobium Electron Field Emitter

We report creating, manipulating, and detecting coherent electrons is at the heart of future quantum microscopy and spectroscopy technologies. Leveraging and specifically altering the quantum features of an electron beam source at low temperatures can enhance its emission properties. Here, we describe electron field emission from a monocrystalline, superconducting niobium nanotip at a temperature of 5.9 K. The emitted electron energy spectrum reveals an ultranarrow distribution down to 16 meV due to tunable resonant tunneling field emission via localized band states at a nanoprotrusion’s apex and a cutoff at the sharp low-temperature Fermi edge. This is an order of magnitude lower than for conventional field emission electron sources. The self-focusing geometry of the tip leads to emission in an angle of 3.7°, a reduced brightness of 3.8 × 10 8 A/(m 2 srV), and a stability of hours at 4.1 nA beam current and 69 meV energy width. This source will decrease the impact of lens aberration and enable new modes in low-energy electron microscopy, electron energy loss spectroscopy, and high-resolution vibrational spectroscopy.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Ionomer-Membrane Water Processing Apparatus

This disclosure provides water processing apparatuses, systems, and methods for recovering water from wastewater such as urine. The water processing apparatuses, systems, and methods can utilize membrane technology for extracting purified water in a single step. A containment unit can include an ionomer membrane, such as Nafion(Registered Trademark), over a hydrophobic microporous membrane, such as polytetrafluoroethylene (PTFE). The containment unit can be filled with wastewater, and the hydrophobic microporous membrane can be impermeable to liquids and solids of the wastewater but permeable to gases and vapors of the wastewater, and the ionomer membrane can be permeable to water vapor but impermeable to one or more contaminants of the gases and vapors. The containment unit can be exposed to a dry purge gas to maintain a water vapor partial pressure differential to drive permeation of the water vapor, and the water vapor can be collected and processed into potable water.

MacCallum, Taber K.↗
DOE OSTI2022

Trace Compound Analysis in TATB by Liquid Chromatography coupled with Spectroscopic and Spectrometric Detection

Accurate quantitation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is important because of its strategic use as an energetic material. A purity determination is also needed for the proper assessment of performance. A fast and sensitive method has been developed to measure the purity of TATB in polymer-bonded materials. The target material is extracted with DMSO, and the extract is separated on a reversed-phase chromatography column. The column effluent is monitored by diode array detection (DAD) at 354 nm. The characteristic UV-Vis response and retention time identify the individual components when compared to pure compound standards. The chemical structures of compounds with no pure standards available have been determined by high-resolution mass spectrometry (MS) and MS/MS. The major component, TATB, along with 1-chloro-3,5-dinitro-2,4,6-triaminobenzene (T4A) and mono-benzofuroxan (FX1) were quantitated directly from pure compound standards. Several trace concentration components, mono-benzofurazan (F1), 1-bromo-3,5-dinitro-2,4,6-triaminobenzene (Br-T4A), 2,4,6-triamino-1-nitroso-3,5-dinitrobenzene (MN-TATB), 2,4,6-triamino-1-hydroxyl-3,5-dinitrobenzene (HO-TATB), and 2,4,6-triamino-1-nitrile-3,5-dinitrobenzene (Nitrile-TATB) were also detected and structures verified via MS/MS. Approximate concentrations were determined using calibrations from standards of similar structures. Additional trace components were also detected by MS. Contained herein are the results of analyses of TATB-based materials characterized for polymer-bonded formulations compared to different preparations of TATB. The accuracy, details, and process of developing this method are reported here.

36 MATERIALS SCIENCE↗