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NASA NTRS1984

A user-oriented and computerized model for estimating vehicle ride quality

A simplified empirical model and computer program for estimating passenger ride comfort within air and surface transportation systems are described. The model is based on subjective ratings from more than 3000 persons who were exposed to controlled combinations of noise and vibration in the passenger ride quality apparatus. This model has the capability of transforming individual elements of a vehicle's noise and vibration environment into subjective discomfort units and then combining the subjective units to produce a single discomfort index typifying passenger acceptance of the environment. The computational procedures required to obtain discomfort estimates are discussed, and a user oriented ride comfort computer program is described. Examples illustrating application of the simplified model to helicopter and automobile ride environments are presented.

Leatherwood, J. D.↗

NASA NTRS1999

Characterizing the Small Scale Structure in Clusters of Galaxies

We have applied a wavelet transform analysis to quantify the small-scale (less than a few arcminutes) X-ray structure of clusters of galaxies to several clusters. Three of these clusters show interesting structure. In addition to the small scale structure in surface brightness, we have searched for temperature structure using Advanced Satellite for Cosmology and Astrophysics (ASCA) observations. For A754, we find a filamentary structure, similar to that previously detected in A85. For A119, we find small scale structure associated with both cool and hot regions with a hot filament extending to the northeast. For A1750, one of the first clusters to show substructure from Einstein, we have a rederived the substructure from the ROSAT observations. The ASCA observations show a hot region between the two small scale features - sub-clusters. The hot region shows that the two subclusters are merging and producing a shock wave at the leading edge of the interaction. This analysis had been applied to a sample of 17 clusters to determine the radial distribution of substructure in a sample. The number of detected substructures was rather small and it was decided to select a different cluster sample at larger redshift. This provided a larger radial range over which substructure could be detected. This new cluster sample also includes about 20 clusters and is being analyzed. Finally, we are considering how to compare the substructure parameters of nearby clusters with a more distant sample to see if one can extract cosmological information. Since substructure frequency should depend on the cosmological density parameter, it may be possible to derive new constraints by comparing nearby and distant clusters.

Forman, William R.↗

NASA NTRS1993

The use of the tyrosine phosphatase antagonist orthovanadate in the study of a cell proliferation inhibitor

Incubation of murine fibroblasts with orthovanadate, a global tyrosine phosphatase inhibitor, was shown to confer a "pseudo-transformed" phenotype with regard to cell morphology and growth characteristics. This alteration was manifested by both an increasing refractile appearance of the cells, consistent with many transformed cell lines, as well as an increase in maximum cell density was attained. Despite the abrogation of cellular tyrosine phosphatase activity, orthovanadate-treated cells remained sensitive to the biological activity of a naturally occurring sialoglycopeptide (SGP) cell surface proliferation inhibitor. The results indicated that tyrosine phosphatase activity, inhibited by orthovanadate, was not involved in the signal transduction pathway of the SGP.

NASA Discipline Number 93-10↗

DOE OSTI2025

Oxygen Atom Transfer Reactions of Colloidal Metal Oxide Nanoparticles

Redox transformations at metal oxide (MO x )/solution interfaces are broadly important, and oxygen atom transfer (OAT) is one of the simplest and most fundamental examples of such reactivity. OAT is a two-electron transfer process, well-known in gas/solid reactions and catalysis. However, OAT is rarely directly observed at oxide/water interfaces, whose redox reactions are typically proposed to occur in one-electron steps. Reported here are stoichiometric OAT reactions of organic molecules with aqueous colloidal titanium dioxide and iridium oxide nanoparticles (TiO 2 and IrO x NPs). Me 2 SO (DMSO) oxidizes reduced TiO 2 NPs with the formation of Me 2 S, and IrO x NPs transfer O atoms to a water-soluble phosphine and a thioether. The reaction stoichiometries were established and the chemical mechanisms were probed using typical solution spectroscopic techniques, exploiting the high surface areas and transparency of the colloids. Furthermore, these OAT reactions, including a catalytic example, utilize the ability of the individual NPs to accumulate many electrons and/or holes. Observing OAT reactions of two different materials, in opposite directions, is a step toward harnessing oxide nanoparticles for valuable multi-electron and multi-hole transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Recognition competes with hydration in anion-triggered monolayer formation of cyanostar supra-amphiphiles at aqueous interfaces

The triggered self-assembly of surfactants into organized layers at aqueous interfaces is important for creating adaptive nanosystems and understanding selective ion extraction. While these transformations require molecular recognition, the underlying driving forces are modified by the local environment in ways that are not well understood. Herein, we investigate the role of ion binding and ion hydration using cyanosurf, which is composed of the cyanostar macrocycle, and its binding to anions that are either size-matched or mis-matched and either weakly or highly hydrated. We utilize the supra-amphiphile concept where anion binding converts cyanosurf into a charged and amphiphilic complex triggering its self-organization into monolayers at the air–water interface. Initially, cyanosurf forms aggregates at the surface of a pure water solution. When the weakly hydrated and size-matched hexafluorophosphate (PF 6 - ) and perchlorate (ClO 4 - ) anions are added, the macrocycles form distinct monolayer architectures. Surface-pressure isotherms reveal significant reorganization of the surface-active molecules upon anion binding while infrared reflection absorption spectroscopy show the ion-bound complexes are well ordered at the interface. Vibrational sum frequency generation spectroscopy shows the water molecules in the interfacial region are highly ordered in response to the charged monolayer of cyanosurf complexes. Consistent with the importance of recognition, we find the smaller mis-matched chloride does not trigger the transformation. However, the size-matched phosphate (H 2 PO 4 - ) also does not trigger monolayer formation indicating hydration inhibits its interfacial binding. These studies reveal how anion-selective recognition and hydration both control the binding and thus the switching of a responsive molecular interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Transformation of Ferrihydrite to Goethite and the Fate of Plutonium

Understanding the interactions between plutonium and iron (oxy)hydroxide minerals is necessary to gain a predictive understanding of plutonium environmental mobility and to evaluate long-term performance of nuclear waste repositories. We investigated the fate of plutonium during the formation of ferrihydrite and its subsequent transformation into goethite. Ferrihydrite was synthesized with varying quantities of Pu(IV) following either a sorption or coprecipitation process; the ferrihydrite was then aged hydrothermally to yield goethite. Additionally, the synthesized materials were characterized via extended X-ray absorption fine structure spectroscopy, transmission electron microscopy, and acid leaching to elucidate the nature of plutonium association with ferrihydrite and goethite. In samples prepared following the sorption method, plutonium was identified in two different forms: a PuO 2 precipitate and a surface-sorbed plutonium complex. For the samples prepared via coprecipitation, no PuO 2 formation occurs in the ferrihydrite precursor and in the goethite experiments where plutonium concentration is ≤1000 ppm (mg kg –1 ). In these coprecipitation products, plutonium is strongly bound to the minerals either via formation of an inner sphere complex, or via an incorporation process. In the coprecipitation experiments, PuO 2 formation only occurs at the highest plutonium concentration (3000 ppm), suggesting that during ferrihydrite transformation into goethite, part of the plutonium can be remobilized to form PuO 2 nanoparticles. Collectively, our results demonstrate that the nature of plutonium associated with the precursor ferrihydrite (adsorbed vs coprecipitated) will have a direct impact on the association of plutonium with its alteration product (goethite). Furthermore, the data illustrate that some properties of plutonium association with the precursor ferrihydrite are retained through the transformation into goethite. These findings show that plutonium strongly associates with iron (oxy)hydroxides formed through coprecipitation processes and in these materials, plutonium can be strongly retained by the iron minerals.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2005

How to Extend the Capabilities of Space Systems for Long Duration Space Exploration Systems

For sustainable Exploration Missions the need exists to assemble systems-of-systems in space, on the Moon or on other planetary surfaces. To fulfill this need new and innovative system architectures must be developed to be modularized and launched with the present lift capability of existing rocket technology. To enable long duration missions with minimal redundancy and mass, system software and hardware must be reconfigurable. This will enable increased functionality and multiple use of launched assets while providing the capability to quickly overcome components failures. Additional required capability includes the ability to dynamically demate and reassemble individual system elements during a mission in order to recover from failed hardware or to adapt to changes in mission requirements. To meet the Space Exploration goals of Interoperability and Reconfigurability, many challenges must be addressed to transform the traditional static avionics architectures into architectures with dynamic capabilities. The objective of this paper is to introduce concepts associated with reconfigurable computer systems; to review the various needs and challenges associated with reconfigurable avionics space systems; to provide an operational example that illustrates the application to both the Crew Exploration Vehicle and a collection of 'Habot-like' mobile surface elements; to summarize the approaches that address key challenges to the acceptance of a Flexible, Intelligent, Modular, Affordable and Reconfigurable avionics space system.

space assembly↗

DOE OSTI2023

Holographic Nano‐Imaging of Terahertz Dirac Plasmon Polaritons in Topological Insulator Antenna Resonators

Abstract Excitation of Dirac plasmon polaritons (DPPs) in bi‐dimensional materials have attracted considerable interest in recent years, both from perspectives of understanding their physics and exploring their transformative potential for nanophotonic devices, including ultra‐sensitive plasmonic sensors, ultrafast saturable absorbers, modulators, and switches. Topological insulators (TIs) represent an ideal technological platform in this respect because they can support plasmon polaritons formed by Dirac carriers in the topological surface states. Tracing propagation of DPPs is a very challenging task, particularly at terahertz (THz) frequencies, where the DPP wavelength becomes over one order of magnitude shorter than the free space photon wavelength. Furthermore, severe attenuation hinders the comprehensive analysis of their characteristics. Here, the properties of DPPs in real TI‐based devices are revealed. Bi 2 Se 3 rectangular antennas can efficiently confine the propagation of DPPs to a single dimension and, as a result, enhance the DPPs visibility despite the strong intrinsic attenuation. The plasmon dispersion and loss properties from plasmon profiles are experimentally determined, along the antennas, obtained using holographic near‐field nano‐imaging in a wide range of THz frequencies, from 2.05 to 4.3 THz. The detailed investigation of the unveiled DPP properties can guide the design of novel topological quantum devices exploiting their directional propagation.

Chemistry↗

DOE OSTI2020

Impulse response measurements of fast scintillator-based current mode detectors

In this study, experimental measurements were performed to characterize the impulse response of seven different gamma ray detector prototypes being considered to be fielded as a current mode diagnostic for neutron-diagnosed subcritical experiments at the Nevada National Security Site (NNSS). For such experiments, the impulse response of the fielded detector is required to have a full-width half-maximum (FWHM) of approximately 5 ns or less and a low amplitude tail. Each of the detector prototypes evaluated in this work were selected based on the potential to meet this performance requirement. An impulse of bremsstrahlung x-rays created from 2 MeV electrons from the NNSS’s Transformational Diagnostics and Imaging, Los Alamos, linear accelerator was measured with each detector. The measured impulse response was evaluated for each detector configuration. A comparison of these impulse responses revealed a relationship between fast timing performance and scintillator material, geometry, surface reflectivity conditions, and photomultiplier tube (PMT) selection. The detector configuration yielding an impulse response with the shortest FWHM of 3.82 ± 0.11 ns and possessing a low amplitude tail was a 5-inch (12.7-cm) diameter, 5-inch (12.7-cm) height cylindrical EJ-399-17-VI liquid scintillator in a black-painted housing coupled to an Adit D798B 5-inch (12.7-cm) PMT by means of a 0.079-inch (0.2-cm) EJ-560 optical coupling pad.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Understanding the Reactions Between Fe and Se Binary Diffusion Couples

Spurred by recent discoveries of high-temperature superconductivity in Fe-Se based materials, the magnetic, electronic, and catalytic properties of iron-chalcogenides have drawn significant attention. Furthermore, much remains to be understood about the sequence of phase formation in these systems. In this work, we shed light on this issue by preparing a series of binary Fe-Se ultrathin diffusion couples via designed thin film precursors and investigating their structural evolution as a function of composition and annealing temperature. Two previously unreported Fe-Se phases crystallized during the deposition process on a nominally room-temperature Si substrate in the 27-33% and 37-47% Fe (atomic percent) composition regimes. Both phases completely decompose after annealing to 200°C in a nitrogen glovebox. At higher temperatures, the sequence of phase formation is governed by Se loss in the annealing process, consistent with what would be expected from the phase diagram. Films rich in Fe (53-59% Fe) crystalized during deposition as β-FeSe (P4/nmm) with preferred c-axis orientation to the amorphous SiO 2 substrate surface, providing a means to non-epitaxial self-assembly of crystallographically aligned, iron-rich β-FeSe for future research. Our findings suggest the crystallization of binary Fe-Se compounds at room temperature via near diffusionless transformations should be a significant consideration in future attempts to prepare metastable ternary and higher order compounds containing Fe and Se.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Modeling Microwave-Enhanced Chemical Vapor Infiltration Process for Preventing Premature Pore Closure

The chemical vapor infiltration (CVI) process involves infiltrating a porous preform with reacting gases that undergo chemical transformation at high temperatures to deposit the ceramic phase within the pores, ultimately leading to a dense composite. The conventional CVI process in composite manufacturing needs to follow an isothermal approach to minimize temperature differences between the external and internal surfaces of the preform, ensuring that reactive gases infiltrate internal pores before external surfaces seal. Here, this study addresses the challenge of premature pore closure in CVI processes through microwave heating. A frequency-domain microwave solver is developed in OpenFOAM to investigate volumetric heating mechanisms within the preform. Through numerical studies, we demonstrate the capability of microwave heating of creating an inside-out temperature inversion. This inversion accelerates reactions proximal to the preform center, effectively mitigating the risk of premature external pore closure and ensuring uniform densification. The results reveal a significant enhancement in temperature inversion when high-permittivity reflectors are incorporated to generate resonant waves. This microwave heating strategy is then coupled with high-fidelity direct numerical simulation (DNS) of reacting flow, enabling the analysis of resulting densification processes. The DNS includes detailed chemistry and realistic diffusion coefficients. The numerical results can be used to estimate the impact of microwave-induced temperature inversion on densification in productions.

42 ENGINEERING↗

DOE OSTI2024

Modeling Microwave-Enhanced Chemical Vapor Infiltration Process for Preventing Premature Pore Closure

The chemical vapor infiltration (CVI) process involves infiltrating a porous preform with reacting gases that undergo chemical transformation at high temperatures to deposit the ceramic phase within the pores, ultimately leading to a dense composite. The conventional CVI process in composite manufacturing needs to follow an isothermal approach to minimize temperature differences between the external and internal surfaces of the preform, ensuring that reactive gases infiltrate internal pores before external surfaces seal. This study addresses the challenge of premature pore closure in CVI processes through microwave heating. A frequency-domain microwave solver is developed in Open-FOAM to investigate volumetric heating mechanisms within the preform. Through numerical studies, we demonstrate the capability of microwave heating of creating an inside-out temperature inversion. This inversion accelerates reactions proximal to the preform center, effectively mitigating the risk of premature external pore closure and ensuring uniform densification. The results reveal a significant enhancement in temperature inversion when high-permittivity reflectors are incorporated to generate resonant waves. This microwave heating strategy is then coupled with high-fidelity direct numerical simulation (DNS) of reacting flow, enabling the analysis of resulting densification processes. The DNS simulation includes detailed chemistry and realistic diffusion coefficients. The numerical results can be used to estimate the impact of microwave-induced temperature inversion on densification in productions.

Ge, Wenjun↗

NASA NTRS1985

Three-dimensional radiative transfer using a Fourier-transform matrix-operator method

The three-dimensional equation of transfer for a scattering medium with planar geometry is solved by using a spatial Fourier transform and extending matrix-operator techniques developed previously for the one-dimensional equation. Doubling and adding algorithms were derived by means of an interaction principle for computing the Fourier-transformed radiation field. The resulting expressions fully describe the radiative transfer process in a scattering medium, inhomogeneous in the x-, y- and z-directions, illuminated from above by an arbitrarily general intensity field and bounded from below by a surface with completely general reflection properties.

Martonchik, J. V.↗

NASA NTRS1991

Growth Of Instabilities In Two Types Of Mixing Layers

Report discusses issues involved in computation of growth of instabilities and vorticity in mixing (shear) layer between two parallel flows having different speeds and separated initially by flat surface. Study focusses upon degree to which these growing flow structures hasten or retard their own further growth, and upon related question of differences between flows computed according to mathematical models of S-layer and T-layer mixing. Transformation method used offers suitable tool for study of such flows.

Kaul, Upender K.↗

NASA NTRSDate not supplied

Using the Dimensionality Reduction (DR) Approach to Treat Singular and Near-Singular Source and Test Integrals on Triangles for Moment Methods

Recently, the authors presented preliminary results of an initial study of a dimensional reduction scheme for treating (near-)singular integrals (D. R. Wilton et al., “Dimensionality Reduction Approach for Treating Singular and Near-Singular Multidimensional Integrals of Electromagnetics,” 2022 URSI USNC National Radio Science Meeting, Boulder, CO, Jan. 2022). The approach reported there refined and extended several ideas appearing in a recent paper (R. R. Chang, Z. Wang, and Q. Xie, "Fast Convergent Quadrature Method for Evaluating the RWG- and SWG-Related Convolutional Integrals," IEEE Trans. Antennas Propagat., 69, Dec. 2021). That paper reported a curated collection of important, previously published results all leading to very efficient and accurate line integral methods for handling the most common (near-)singular integrals associated with triangles and tetrahedrons with RWG and SWG bases, respectively. Our contributions provided a simpler exposition as well as a more unified, systematic, and robust overall framework for deriving and applying the approach. This presentation further elucidates our extensions to the approach and broadens our initial study to examine the convergence behaviors of the various potential forms over a wider range of triangular source element shape and observation point parameters for various smoothing transformations; we also examine convergence, not just at the subtriangle level, but also overcomplete triangles. In addition, we investigate the application of the recently reported “vertex function” concept to develop faster converging test integrals (Rivero et al., “Acceleration of the Surface Test Integral Using Vertex Functions,” 2021 IEEE Int’l Symp. Ant. Propagat. and USNC-URSI Rad. Sci. Meeting,” Singapore, 4-10 Dec. 2021). Combining these separate schemes has the potential for yielding a near-optimal approach for accurately evaluating singular and near-singular integrals for moment methods.

Singular Integrals↗

DOE OSTI2020

Nanocomposite coatings for perovskite solar cells and methods of making the same

An aspect of the present disclosure is a method that includes, in a first mixture that includes a metal alkoxide and water, reacting at least a portion of the metal alkoxide and at least a portion of the water to form a second mixture that includes a solid metal oxide phase dispersed in the second mixture, applying the second mixture onto a surface of a device that includes an intervening layer adjacent to a perovskite layer such that the intervening layer is between the second mixture and perovskite layer, and treating the second mixture, such that the solid metal oxide phase is transformed to a first solid metal oxide layer such that the intervening layer is positioned between the first solid metal oxide layer and the perovskite layer.

Zhu, Kai↗

DOE OSTI2025

WHONDRS River Corridor Sediment and Water Geochemistry and In Situ Sensor Data from 7 Perennial and 7 Intermittent Streams across San Antonio, Texas (v3)

This dataset supports a broader study examining the effects of intermittency on sediment respiration. The dataset provides sediment and surface water geochemistry and in situ sensor data from 7 perennial and 7 intermittent streams in San Antonio, Texas. Each stream/site was visited both in summer during base flow (July-September 2023) and winter during peak flow (January-February 2024). Related data were collected and will be published separately in collaboration with A. Veach. The data package was originally published in April 2025. It was updated in June 2025 (v2; modified and new files) and September 2025 (v3; modified files). See the change history section in the readme for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of two folders of field photos and videos, one folder of raw Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data and one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) international generic sample number (IGSN) mapping file; (6) field protocol; (7) a subfolder with sample data; and (8) a subfolder with sensor data. The sample data subfolder contains (1) surface water and sediment dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) surface water and sediment total nitrogen data and averages; (3) sediment grain size data; (4) sediment iron (II) data and averages; (5) wet sediment mass, dry sediment mass, water mass, and wet sediment volume in incubation and sediment ICR vials; (7) sediment incubation respiration rate data and averages; (8) normalized respiration rate data and averages; (9) methods codes; (10) sediment percent carbon and nitrogen; (11) sediment X-ray diffraction (XRD) data; (12) gravimetric moisture and averages; (13) a subfolder with sediment incubation respiration data, scripts, and plots; (14) surface water and sediment FTICR methods; and (15) a subfolder of 9.4 Tesla (9.4T) FTICR-MS data. This folder contains five subfolders, one containing the sediment .xml data files, one containing the water .xml files, one containing the sediment CoreMS output files, one containing the water CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). The sensor data subfolder contains (1) a subfolder with miniDOT dissolved oxygen and temperature data and plots; (2) miniDOT dissolved oxygen and temperature summary data; and (3) miniDOT installation methods. All files are .csv, .pdf, .R, .xml, .d, .html, .Rmd, .py, .cal, .json, .jpg, .jpeg, .png, .mov, or .mp4. CORRECTION: The data processing methods for FTICR described in “v3_WHONDRS_AV1_Methods_Codes.csv” mistakenly indicate that users should process the data in Formultitude. The corrected description should read: “Both unprocessed and processed data are provided to allow users flexibility in data processing. Instructions and scripts for processing the data using CoreMS are included.” CORRECTION: Carbon and nitrogen content are reported as percentages. The current column headers "01395_C_percent_per_mg" and "01397_N_percent_per_mg" are incorrect. These should read "01395_C_percent" and "01397_N_percent" and will be corrected in the next version of this data package.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al 3+ coordination changes

Hypothesis: The precipitation and dissolution of aluminum-bearing mineral phases in aqueous systems often proceed via changes in both aluminum coordination number and connectivity, complicating molecular-scale interpretation of the transformation mechanism. Here, the thermally induced transformation of crystalline sodium aluminum salt hydrate, a phase comprised of monomeric octahedrally coordinated aluminate which is of relevance to industrial aluminum processing, has been studied. Because intermediate aluminum coordination states during melting have not previously been detected, it is hypothesized that the transition to lower coordinated aluminum ions occurs within a highly disordered quasi-two-dimensional phase at the solid-solution interface. Experiments and simulations: In this work, in situ X-ray diffraction (XRD), Raman and 27 Al nuclear magnetic resonance (NMR) spectroscopy were used to monitor the melting transition of nonasodium aluminate hydrate (NSA, Na 9 [Al(OH) 6 ] 2 ·3(OH)·6H 2 O). A mechanistic interpretation was developed based on complementary classical molecular dynamics (CMD) simulations including enhanced sampling. A reactive forcefield was developed to bridge speciation in the solution and in the solid phase. Findings: In contrast to classical dissolution, aluminum coordination change proceeds through a dynamically stabilized ensemble of intermediate states in a disordered layer at the solid-solution interface. In both melting and dissolution of NSA, octahedral, monomeric aluminum transition through an intermediate of pentahedral coordination. The intermediate dehydroxylates to form tetrahedral aluminate (Al(OH)$_4^–$) in the liquid phase. This coordination change is concomitant with a breaking of the ionic aluminate-sodium ion linkages. The solution phase Al(OH)$_4^–$ ions subsequently polymerize into polynuclear aluminate ions. However, there are some differences between bulk melting and interfacial dissolution, with the onset of the surface-controlled process occurring at a lower temperature (~30 °C) and the coordination change taking place more gradually as a function of temperature. This work to determine the local structure and dynamics of aluminum in the disordered layer provides a new basis to understand mechanisms controlling aluminum phase transformations in highly alkaline solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗