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At least 1,207 records · Page 67

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NASA NTRS2017

On the Development of a New Nonequilibrium Chemistry Model for Mars Entry

This paper represents a summary of results to date of an on-going effort at NASA Ames Research Center to develop a physics-based non-equilibrium model for hypersonic entry into the Martian atmosphere. Our approach is to first compute potential energy surfaces based on accurate solutions of the electronic Schroedinger equation and then use quasiclassical trajectory calculations to obtain reaction cross sections and rate coefficients based on these potentials. We have presented new rate coefficients for N2 dissociation and CO dissociation and exchange reactions. These results illustrate shortcomings with some of the rate coefficients in Parks original T-Tv model for Mars entries and with some of the 30-45 year old shock tube data. We observe that the shock tube experiments of CO + O dissociation did not adequately account for the exchange reaction that leads to formation of C + O2. This reaction is actually the primary channel for CO removal in the shock layer at temperatures below 10,000 K, because the reaction enthalpy for exchange is considerably lower than the comparable value for dissociation.

quasiclassical trajectory calculation↗

NASA NTRSDate not supplied

Seeding Method for Velocimetry and Visualization of Supersonic Retropropulsion Nozzle Plumes

In the current work, the “Venturi seeder” method for nozzle plumes is improved and studied to determine suitability for particle image velocimetry. This seeding method involves independently pressurizing the primary flow path and a separate seed liquid reservoir, connecting them at the throat of a Venturi contraction upstream of the nozzle. The pressure differential at the throat causes the liquid to enter the nozzle channel where it is atomized into particles by strong shearing forces. This new seeding system was characterized by conducting a series of diagnostics using different exit nozzle pressure ratios and seed reservoir pressures. Shadowgraph imaging confirmed the nozzle plumes to be underexpanded jets. A particle sizing device determined that generated DEHS oil particles had median aerodynamic diameters of 0.67, 0.69, and 0.73 μm for seed liquid reservoir pressure supplies of 0.67, 0.60, and 0.93 MPa and primary flow path pressures of 0.67, 0.76, and 0.93 MPa measured downstream of the Venturi throat, respectively. These diameters were within the threshold for acceptable response time in typical gas flows (≤ 1 μm). PIV experiments were conducted on the nozzle plume for all presented cases; mean axial and transverse velocities appeared as expected for the underexpanded jet structure, including the Mach disk and re-acceleration regions. Additional sizing analysis based on the particle response times across the normal shock again showed particle diameters to be well less than 1 μm for all cases. The results suggest that this method is an inexpensive and relatively simple solution to the problem of seeding nozzle plumes. The method will be used in testing of supersonic retropropulsion models in the Unitary Plan Wind Tunnel at The NASA Langley Research Center in 2022.

particle image velocimetry↗

NASA NTRSDate not supplied

Waste Materials Recycling for In-Space Manufacturing

Logistics and resupply payloads for Lunar and Martian missions are significantly more cost and schedule prohibitive compared to LEO destinations. Recycling of waste and trash materials generated throughout the duration of a mission, as well as previous missions, will be critical for enabling sustained human presence beyond Earth. Currently, no solution exists for recycling waste materials back into feedstock form beyond entry-level hobbyist equipment, which is not suitable nor practical for space applications. There is already over 500,000 lbs of trash on the moon from previous missions, which will grow exponentially over the coming decade throughout the Artemis Campaign. Waste and trash materials are precious resources that, if recovered and properly processed, can be transformed back into usable feedstock form for on-demand manufacturing capabilities. Hence, it is prudent that a recycling solution be developed and infused into future missions.

additive↗

DOE OSTI2022

Energy Transitions Initiative Partnership Project: ETIPP Technical Assistance Informational Webinar

This webinar is for prospective applicants (i.e., remote, island, and islanded communities) interested in applying to the U.S. Department of Energy's Energy Transitions Initiative Partnership Program (ETIPP) in spring of 2022. This webinar provides an overview of ETIPP and technical assistance, introduces the ETIPP regional partners, summarizes two ongoing ETIPP projects, discusses the 2022 application process, and closes with a question-and-answer session. This webinar is hosted by the National Renewable Energy Laboratory, which is part of the ETIPP partner network.

Alaska Center for Energy and Power↗

NASA NTRS1998

Formation of RNA oligomers on montmorillonite: site of catalysis

Certain montmorillonites catalyze the self condensation of the 5'-phosphorimidazolide of nucleosides in pH 8 aqueous electrolyte solutions at ambient temperatures leading to formation of RNA oligomers. In order to establish the nature of the sites on montmorillonite responsible for this catalytic activity, oligomerization reactions were run with montmorillonites which had been selectively modified (I) at the edges by (a) fluoride treatment, (b) silylation, (c) metaphosphate treatment of the anion exchange sites (II) in the interlayer by (a) saturation with quaternary alkylammonium ions of increasing size, (b) aluminum polyoxo cations. High pressure liquid chromatography, HPLC, analysis of condensation products for their chain lengths and yields indicated that modification at the edges did not affect the catalytic activity to a significant extent, while blocking the interlayer strongly inhibited product formation.

NASA Discipline Exobiology↗

NASA NTRS2016

Kennedy Space Center Fixation Tube (KFT)

Experiments performed on the International Space Station (ISS) frequently require the experimental organisms to be preserved until they can be returned to earth for analysis in the appropriate laboratory facility. The Kennedy Fixation Tube (KFT) was developed to allow astronauts to apply fixative, chemical compounds that are often toxic, to biological samples without the use of a glovebox while maintaining three levels of containment (Fig. 1). KFTs have been used over 200 times on-orbit with no leaks of chemical fixative. The KFT is composed of the following elements: a polycarbonate main tube where the fixative is loaded preflight, the sample tube where the plant or other biological specimens is placed during operations, the expansion plug, actuator, and base plug that provides fixative containment (Fig. 2). The main tube is pre-filled with 25 mL of fixative solution prior to flight. When actuated, the specimen contained within the sample tube is immersed with approximately 22 mL (+/- 2 mL) of the fixative solution. The KFT has been demonstrated to maintain its containment at ambient temperatures, 4degC refrigeration and -100 C freezing conditions.

Space Center↗

NASA NTRS2022

Design Thinking, Lean Startup, and High-Technology Marketing for Human-Centered Systems Engineering

The use of design thinking, lean startup, and high-technology marketing in systems engineering are presented as a case study. All were used and evaluated for their potential to improve systems engineering processes and design, address the challenges of culture change, increase the adoption rate of new technology, and engage with potential users and sponsors more effectively. Multiple examples of training and use on a model-based systems engineering initiative at a large government agency showcase how these approaches were tailored and used successfully for significant benefits such as enhanced collaboration and better problem definition and design solutions. Challenges remain for use by quiet thinkers and with virtual teams. These new ways of thinking are well aligned with creating and using new technologies and are suitable for situations involving innovation, uncertainty, and change within organizations. This case study intends to familiarize systems engineers with the application of these human-centered approaches, to interest systems engineers in incorporating these approaches into their work processes ,and to inspire the systems engineering research community to investigate further.

Karen J. Weiland↗

DOE OSTI2023

Production, isolation, and shipment of clinically relevant quantities of astatine-211: A simple and efficient approach to increasing supply

The alpha emitter astatine-211 ( 211 At) is a promising candidate for cancer treatment based on Targeted Alpha (α) Therapy (TAT). A small number of facilities, distributed across the United States, are capable of accelerating α-particle beams to produce 211 At. However, challenges remain regarding strategic methods for shipping 211 At in a form adaptable to advanced radiochemistry reactions and other uses of the radioisotope. Purpose: Our method allows shipment of 211 At in various quantities in a form convenient for further radiochemistry. Procedures: For this study, a 3-octanone impregnated Amberchrom® CG300M resin bed in a column cartridge was used to separate 211 At from the bismuth matrix on site at the production accelerator (Texas A&M) in preparation for shipping. Aliquots of 6 M HNO 3 containing up to ≈2.22 GBq of 211 At from the dissolved target were successfully loaded and retained on columns. Exempt packages (<370 MBq) were shipped to a destination radiochemistry facility, University of Texas MD Anderson Cancer Center, in the form of a convenient air-dried column. Type A packages have been shipped overnight to University of Alabama at Birmingham. Main findings: Air-dried column hold times of various lengths did not inhibit simple and efficient recovery of 211 At. Solution eluted from the column was sufficiently high in specific activity to successfully radiolabel a model compound, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (1), with 211 At. The method to prepare and ship 211 At described in this manuscript has also been used to ship larger quantities of 211 At a greater distance to University of Alabama at Birmingham. Principal conclusions: The successful proof of this method paves the way for the distribution of 211 At from Texas A&M University to research institutions and clinical oncology centers in Texas and elsewhere. Finally, use of this simple method at other facilities has the potential increase the overall availability of 211 At for preclinical and clinical studies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS1999

Collection Metadata Solutions for Digital Library Applications

Within a digital library, collections may range from an ad hoc set of objects that serve a temporary purpose to established library collections intended to persist through time. The objects in these collections vary widely, from library and data center holdings to pointers to real-world objects, such as geographic places, and the various metadata schemas that describe them. The key to integrated use of such a variety of collections in a digital library is collection metadata that represents the inherent and contextual characteristics of a collection. The Alexandria Digital Library (ADL) Project has designed and implemented collection metadata for several purposes: in XML form, the collection metadata "registers" the collection with the user interface client; in HTML form, it is used for user documentation; eventually, it will be used to describe the collection to network search agents; and it is used for internal collection management, including mapping the object metadata attributes to the common search parameters of the system.

Hill, Linda L.↗

NASA NTRS2010

How and Why to Do VLBI on GPS

In order to establish the position of the center of mass of the Earth in the International Celestial Reference Frame, observations of the Global Positioning Satellite (GPS) constellation using the IVS network are important. With a good frame-tie between the coordinates of the IVS telescopes and nearby GPS receivers, plus a common local oscillator reference signal, it should be possible to observe and record simultaneously signals from the astrometric calibration sources and the GPS satellites. The standard IVS solution would give the atmospheric delay and clock offsets to use in analysis of the GPS data. Correlation of the GPS signals would then give accurate orbital parameters of the satellites in the ICRF reference frame, i.e., relative to the positions of the astrometric sources. This is particularly needed to determine motion of the center of mass of the earth along the rotation axis.

Dickey, J. M.↗

NASA NTRS1995

Preferential uptake of ammonium ions by zinc ferrocyanide

The concentration of ammonia from dilute aqueous solution could have facilitated many prebiotic reactions. This may be especially true if this concentration involves incorporation into an organized medium. We have shown that (unlike iron(III) ferrocyanide) zinc ferrocyanide,Zn2Fe(CN)6 xH2O, preferentially takes up ammonium ions from 0.01 M NH4Cl to give the known material Zn3(NH4)2[Fe(CN)6]2 xH2O, even in the presence of 0.01 M KCl. KCl alone gave Zn3K2[Fe(CN)6]2 xH2O. Products were characterized by elemental (CHN) analysis and powder X-ray diffraction (XRD). We attribute the remarkable specificity for the ammonium ion to the open framework of the product, which offers enough space for hydrogen-bonded ammonium ions, and infer that other inorganic materials with internal spaces rich in water may show a similar preference.

Non-NASA Center↗

DOE OSTI2023

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Here, we developed a PyTorch-based architecture called HydraGNN that implements graph convolutional neural networks (GCNNs) to predict the formation energy and the bulk modulus for models of solid solution alloys for various atomic crystal structures and relaxed volumes. We trained the GCNN surrogate model on a dataset for nickel–niobium (NiNb) generated by the embedded atom model (EAM) empirical interatomic potential for demonstration purposes. The dataset was generated by calculating the formation energy and the bulk modulus as a prototypical elastic property for optimized geometries starting from initial body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal compact packed (HCP) crystal structures, with configurations spanning the possible compositional range for each of the three types of initial crystal structures. Numerical results show that the GCNN model effectively predicts both the formation energy and the bulk modulus as function of the optimized crystal structure, relaxed volume, and configurational entropy of the model structures for solid solution alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Homoleptic 1,2-benzenedithiolate complexes of thorium and uranium

Reaction of 4 equiv. of [Li(TMEDA)] 2 [1,2-S 2 C 6 H 4 ] with [ThCl 4 (DME) 2 ] or [UCl 4 (THF) 3 ] in THF results in formation of [Li(THF) 2 ] 4 [An(1,2-S 2 C 6 H 4 ) 4 ] (An = Th, 1; An = U, 2), whereas reaction of 4 equiv. of [Li(TMEDA)] 2 [1,2-S 2 C 6 H 4 ] with UCl 4 in Et 2 O results in formation of [Li(TMEDA)] 4 [U(1,2-S 2 C 6 H 4 ) 4 ] (3). Complexes 1–3 represent the first reported benzenedithiolate complexes of the actinides. Here, they were characterized by NMR spectroscopy and X-ray crystallography. In the solid state, complexes 1–3 exhibit triangular dodecahedral geometries about their actinide centers. Additionally, their Li + cations are bound by two sulfur atoms of adjacent [1,2-S 2 C 6 H 4 ] 2− ligands, in addition to two solvent donor atoms. In solution, complexes 2 and 3 exhibit spectral data consistent with S 4 symmetry (and non-exchanging Li + sites), whereas complex 1 exhibits spectral properties consistent with labile Li + cations.

X-ray↗

DOE OSTI2020

In-situ visualization of corrosion behavior of Al CoCrFeNi high-entropy alloys during electrochemical polarization

In this study, the corrosion behavior of the Al x CoCrFeNi (x = 0.3, 0.5, 0.7) high-entropy alloys (HEAs) is investigated by an in-situ visualization system. Surface morphology changes on both micro-spatial and temporal scales are monitored in the 3.5 wt% NaCl solution during the potentiodynamic polarization. The microstructures of the Al x CoCrFeNi HEAs are characterized by SEM, EBSD, and EDS. The results show that the microstructure evolves from singe face-centered cubic (FCC) phase to multi-phases by increasing the Al content. The in-situ observations directly reveal the different localized corrosion processes in the AlxCoCrFeNi HEAs. In the single FCC phase Al 0.3 CoCrFeNi HEA, localized corrosion shows in the form of pitting. In the Al 0.5 CoCrFeNi and Al 0.7 CoCrFeNi alloys, which possess FCC and body-centered cubic (BCC) phases, the localized corrosion initiates and propagates in the Cr-depleted BCC phase. In addition, the in-situ visualization uncovers the evolution of current serration, which represents the propagation and repassivation of metastable pit during the polarization. The frequent occurrence of metastable pits indicates distinct repassivation ability of the Al 0.3 CoCrFeNi HEA.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Near-Infrared Photoluminescence from Spin-Flip Excited States of π-Conjugated Tris(quinolinolate) Chromium(III) Complexes

Tuning metal–ligand covalency offers promising design strategies to tailor the photoluminescence (PL) emission energies of metal-centered, spin-flip excited states. Herein, we report a series of tris(quinolinolate) chromium(III) complexes that exhibit record-low near-infrared II emission energies in a fluid solution at room temperature, afforded by their strong metal–ligand covalencies. Appending π-conjugated arylethynyl substituents to quinolinolate ligands resulted in minimal changes to metal–ligand bond lengths, facilitating nearly indiscriminate metal–ligand covalencies for each tris(quinolinolate) chromium(III) complex. As a result, near-infrared II emission was observed across the series, while simultaneously affording careful tuning of the 4 LMCT/ 4 ( 1 ILCT) electronic transition energies across the visible region. Here, detailed analyses of ground-state electronic structures and excited-state electronic transitions revealed that PL arises from a ligand-field, 2 E excited state, admixed with charge-transfer character. This assignment was supported by solvent-dependent near-infrared emission energies and long excited-state lifetimes, consistent with spin-forbidden relaxation (ranging from 115 ± 5 to 123 ± 1 ns across the series). Utilizing spectroscopic data, ligand-field parameters were quantified, further rationalizing the role of strong metal–ligand covalency in enabling near-infrared II emission. Supported by these results, this study presents a new class of ligands that enable room-temperature near-infrared II emission in chromium(III)-based spin-flip excited states.

Absorption spectroscopy↗

DOE OSTI2021

Fluoroarene Separations in Metal-Organic Frameworks with Two Proximal Mg 2+ Coordination Sites

Fluoroarenes which are widely used in medicinal, agricultural, and materials chemistry, and yet their production remains a critical challenge in organic synthesis. Indeed, the nearly identical physical properties of these vital building blocks hinders their purification by traditional methods, such as flash chromatography or distillation. As a result, the Balz-Schiemann reaction is currently employed to prepare fluoroarenes instead of more atom-economical C-H fluorination reactions, which produce inseparable mixtures of regioisomers. Herein, we propose an alternative solution to this problem: the purification of mixtures of fluoroarenes using metal-organic frameworks (MOFs). Specifically, we demonstrate that controlling the interaction of fluoroarenes with adjacent coordinatively unsaturated Mg 2+ centers within a MOF enables the separation of fluoroarene mixtures with unparalleled selectivities. Liquid-phase multicomponent equilibrium adsorption data and breakthrough measurements coupled with van der Waals-corrected density functional theory calculations reveal that the materials Mg 2 (dobdc) (dobdc 4- = 2,5-dioxidobenzene-1,4-dicarboxylate) and Mg 2 ( m -dobdc) ( m -dobdc 4- = 2,4-dioxidobenzene-1,5-dicarboxylate) are capable of separating the difluorobenzene isomers from one another. Additionally, these frameworks facilitate the separations of fluoroanisoles, fluorotoluenes, and fluorochlorobenzenes. In addition to enabling currently unfeasible separations for the production of fluoroarenes, our results suggest that carefully controlling the interaction of isomers with not one but two strong binding sites within a MOF provides a general strategy for achieving challenging liquid-phase separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Optimizing microfluidic flow cell geometry for in situ resonant soft X-ray characterization of molecular nanostructures

Liquid-phase resonant soft X-ray scattering (LP-RSoXS) is an emerging label-free technique to probe chemically resolved nanostructures of molecular or hybrid materials in liquid environments. Still, quantitative analysis is hindered by the pressure-induced deformation of thin silicon nitride (SiN) membranes used as windows in microfluidic flow cells, which attenuates the signal in nonlinear ways, making experimental optimization difficult. Here, in this work, we directly characterize this deformation under experimental conditions for a variety of cell configurations. We use this to develop a predictive model that combines transmission effects of SiN bowing, incident X-ray beam profiles, and material-dependent resonant scattering cross sections to simulate the effective scattering intensity at the detector across the carbon K-edge. Maps of the total signal across the flow cell window reveal that increasing the window width and polymer concentration shifts the anisotropic intensity distributions from the center toward the edges of the window. It was determined that an optimal SiN thickness of 50 nm, with a window aperture of 104 μm, maximizes the total signal for typical solute concentrations and energies across the carbon K-edge. Our results overturn the assumption that corner regions dominate the scattering signal, offering explicit design guidelines for maximizing LP-RSoXS signals and significantly advancing the quantitative application of this technique to the characterization of molecular and hybrid nanostructured materials in liquids.

Grabner, Devin [Washington State Univ., Pullman, W↗

DOE OSTI2024

Preparing research samples for safe arrival at centers and facilities: recipes for successful experiments

Preparation of biomacromolecules for structural biology studies is a complex and time-consuming process. The goal is to produce a highly concentrated, highly pure product that is often shipped to large facilities with tools to prepare the samples for crystallization trials or for measurements at synchrotrons and cryoEM centers. The aim of this article is to provide guidance and to discuss general considerations for shipping biomacromolecular samples. Details are also provided about shipping samples for specific experiment types, including solution- and cryogenic-based techniques. These guidelines are provided with the hope that the time and energy invested in sample preparation is not lost due to shipping logistics.

36 MATERIALS SCIENCE↗