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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 325 records · Page 18

The Far Infrared Lines of OH as Molecular Cloud Diagnostics

Future IR missions should give some priority to high resolution spectroscopic observations of the set of far-IR transitions of OH. There are 15 far-IR lines arising between the lowest eight rotational levels of OH, and ISO detected nine of them. Furthermore, ISO found the OH lines, sometimes in emission and sometimes in absorption, in a wide variety of galactic and extragalactic objects ranging from AGB stars to molecular clouds to active galactic nuclei and ultra-luminous IR galaxies. The ISO/LWS Fabry-Perot resolved the 119 m doublet line in a few of the strong sources. This set of OH lines provides a uniquely important diagnostic for many reasons: the lines span a wide wavelength range (28.9 m to 163.2 m); the transitions have fast radiative rates; the abundance of the species is relatively high; the IR continuum plays an important role as a pump; the contribution from shocks is relatively minor; and, not least, the powerful centimeter-wave radiation from OH allows comparison with radio and VLBI datasets. The problem is that the large number of sensitive free parameters, and the large optical depths of the strongest lines, make modeling the full set a difficult job. The SWAS montecarlo radiative transfer code has been used to analyze the ISO/LWS spectra of a number of objects with good success, including in both the lines and the FIR continuum; the DUSTY radiative transfer code was used to insure a self-consistent continuum. Other far IR lines including those from H2O, CO, and [OI] are also in the code. The OH lines all show features which future FIR spectrometers should be able to resolve, and which will enable further refinements in the details of each cloud's structure. Some examples are given, including the case of S140, for which independent SWAS data found evidence for bulk flows.

Smith, Howard A.↗

Internal Characteristics of Phobos and Deimos from Spectral Properties and Density: Relationship to Landforms and Comparison with Asteroids

Compositional interpretations of new spectral measurements of Phobos and Deimos from Mars Express/OMEGA and MRO/CRISM and density measurements from encounters by multiple spacecraft support refined estimates of the moons' porosity and internal structure. Phobos' estimated macroporosity of 12-20% is consistent with a fractured but coherent interior; Deimos' estimated macroporosity of 23-44% is more consistent with a loosely consolidated interior. These internal differences are reflected in differences in surface morphology: Phobos exhibits a globally coherent pattern of grooves, whereas Deimos has a surface dominated instead by fragmental debris. Comparison with other asteroids .110 km in diameter shows that this correspondence between landforms and inferred internal structure is part of a pervasive pattern: asteroids interpreted to have coherent interiors exhibit pervasive, organized ridge or groove systems, whereas loosely consolidated asteroids have landforms dominated by fragmental debris and/or retain craters >1.3 body radii in diameter suggesting a porous, compressible interior.

Murchie, S. L.↗

Analysis of Smart Composite Structures Including Debonding

Smart composite structures with distributed sensors and actuators have the capability to actively respond to a changing environment while offering significant weight savings and additional passive controllability through ply tailoring. Piezoelectric sensing and actuation of composite laminates is the most promising concept due to the static and dynamic control capabilities. Essential to the implementation of these smart composites are the development of accurate and efficient modeling techniques and experimental validation. This research addresses each of these important topics. A refined higher order theory is developed to model composite structures with surface bonded or embedded piezoelectric transducers. These transducers are used as both sensors and actuators for closed loop control. The theory accurately captures the transverse shear deformation through the thickness of the smart composite laminate while satisfying stress free boundary conditions on the free surfaces. The theory is extended to include the effect of debonding at the actuator-laminate interface. The developed analytical model is implemented using the finite element method utilizing an induced strain approach for computational efficiency. This allows general laminate geometries and boundary conditions to be analyzed. The state space control equations are developed to allow flexibility in the design of the control system. Circuit concepts are also discussed. Static and dynamic results of smart composite structures, obtained using the higher order theory, are correlated with available analytical data. Comparisons, including debonded laminates, are also made with a general purpose finite element code and available experimental data. Overall, very good agreement is observed. Convergence of the finite element implementation of the higher order theory is shown with exact solutions. Additional results demonstrate the utility of the developed theory to study piezoelectric actuation of composite laminates with pre-existing debonding. Significant changes in the modes shapes and reductions in the control authority result due to partially debonded actuators. An experimental investigation addresses practical issues, such as circuit design and implementation, associated with piezoelectric sensing and actuation of composite laminates. Composite specimens with piezoelectric transducers were designed, constructed and tested to validate the higher order theory. These specimens were tested with various stacking sequences, debonding lengths and gains for both open and closed loop cases. Frequency changes of 15% and damping on the order of more than 20% of critical damping, via closed loop control, was achieved. Correlation with the higher order theory is very good. Debonding is shown to adversely affect the open and closed loop frequencies, damping ratios, settling time and control authority.

Chattopadhyay, Aditi↗

NASTRAN application for the prediction of aircraft interior noise

The application of a structural-acoustic analogy within the NASTRAN finite element program for the prediction of aircraft interior noise is presented. Some refinements of the method, which reduce the amount of computation required for large, complex structures, are discussed. Also, further improvements are proposed and preliminary comparisons with structural and acoustic modal data obtained for a large, composite cylinder are presented.

Marulo, Francesco↗

Extended performance solar electric propulsion thrust system study. Volume 3: Tradeoff studies of alternate thrust system configurations

Several thrust system design concepts were evaluated and compared using the specifications of the most advanced 30 cm engineering model thruster as the technology base. Emphasis was placed on relatively high power missions. The extensions in thruster performance required for the Halley's comet mission were defined and alternative thrust system concepts were designed in sufficient detail for comparing mass, efficiency, reliability, structure, and thermal characteristics. Confirmation testing and analysis of thruster and power-processing components were performed. A baseline design was selected from the alternatives considered, and the design analysis and documentation were refined. A program development plan was formulated that outlines the work structure considered necessary for developing, qualifying, and fabricating the flight hardware for the baseline thrust system within the time frame of a project to rendezvous with Halley's comet. An assessment was made of the costs and risks associated with a baseline thrust system as provided to the mission project under this plan. Critical procurements and interfaces were identified and defined.

Hawthorne, E. I.↗

Technical support package: Large, easily deployable structures. NASA Tech Briefs, Fall 1982, volume 7, no. 1

Design and test data for packaging, deploying, and assembling structures for near term space platform systems, were provided by testing light type hardware in the Neutral Buoyancy Simulator. An optimum or near optimum structural configuration for varying degrees of deployment utilizing different levels of EVA and RMS was achieved. The design of joints and connectors and their lock/release mechanisms were refined to improve performance and operational convenience. The incorporation of utilities into structural modules to determine their effects on packaging and deployment was evaluated. By simulation tests, data was obtained for stowage, deployment, and assembly of the final structural system design to determine construction timelines, and evaluate system functioning and techniques.

Source record↗

Ultrafast population and structural dynamics of a Ni-bipyridine photoredox catalyst reveal a significant deactivation pathway

The ultrafast excited state pathways and dynamics of NiII-bipyridine complexes influence the yield of photochemical processes involved in their catalytic cross-coupling reactions. Here we present ultrafast Ni K x-ray emission spectroscopy (XES) and x-ray solution scattering (XSS) of a NiII-bipyridine aryl halide complex, [Ni(t-Bubpy)(o-tol)Br], to quantify the excited state population dynamics and structural changes of the pre-catalyst. Due to the local spin-sensitivity of XES, the population dynamics of metal-to-ligand charge transfer (MLCT) and metal-centered (MC) excited states is established. A rapid ground state recovery pathway is newly identified, representing a significant deactivation pathway during photocatalysis. Furthermore, the pseudotetrahedral structure of the long-lived MC excited state is unambiguously identified and refined by XSS. The results advance our understanding of the ultrafast relaxation mechanisms that impact the photocatalytic mechanism and yield for NiII-bipyridine aryl halide cross-coupling catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling Protein–Protein and Protein–Ligand Interactions by the ClusPro Team in CASP16

ABSTRACT In the CASP16 experiment, our team employed hybrid computational strategies to predict both protein–protein and protein–ligand complex structures. For protein–protein docking, we combined physics‐based sampling—using ClusPro FFT docking and molecular dynamics—with AlphaFold (AF)‐based sampling, followed by AF‐based refinement. Our method produced numerous high‐accuracy complex models, including cases where AF alone failed, underscoring the critical role of physics‐based sampling alongside deep learning‐based refinement. For protein–ligand docking, we integrated the ClusPro LigTBM template‐based approach with a machine learning‐based confidence model for rescoring. The method preserves conserved interaction fragments derived from homologous complexes, followed by local resampling using physics‐based sampling and a diffusion model. Our template‐based strategy achieved a mean lDDT‐PLI of 0.69 across 233 targets, which was highly competitive. These results demonstrate that combining physics‐based modeling with AI‐driven refinement can significantly enhance the accuracy of both protein–protein and protein–ligand structure predictions.

Ashizawa, Ryota [Department of Applied Mathematics↗

Ferrimagnetic Order in Tetragonal Antiperovskite Mn3GeN

The crystal and magnetic structures of the nitride antiperovskite M⁢n3⁢GeN reveals ferrimagnetic order stemming from a distorted kagome-derived lattice of the Mn atoms. Polycrystalline M⁢n3⁢GeN was synthesized via a solid-state reaction and characterized using neutron powder diffraction, dc magnetometry, and first-principles calculations. Rietveld refinement reveals near-stoichiometric composition (M⁢n3⁢Ge⁢N0.992⁢(7)) adopting a tetragonal 𝐼⁢4/𝑚⁢𝑐⁢𝑚 structure at 𝑇=500K and below, featuring axially distorted and tilted [NM⁢n6] octahedra that result in a buckled Mn kagome lattice. On heating, the tetragonal distortion and octahedral tilt angle decrease continuously before transitioning to the cubic 𝑃⁢𝑚⁢3⁢𝑚 antiperovskite phase at 𝑇≈527K. Neutron diffraction and magnetometry together reveal noncollinear ferrimagnetic ordering. For 30K≤𝑇≤500K, the magnetic structure is described by magnetic space group 𝐼⁢𝑏⁢𝑎′⁢𝑚′ (72.544), with inequivalent Mn1 and Mn2 sublattices that couple antiferromagnetically to yield a net moment. Density-functional theory-based calculations show that the different local moments originate from the bandwidths associated with distinct Mn–N bond lengths. Temperature-dependent refinements reveal distinct differences in the thermal disordering profiles of the Mn1 and Mn2 sublattices. These findings reveal a subtlety in the magnetic and structural behavior of M⁢n3⁢GeN, highlighting the interplay between structural distortions, magnetic ordering, and electronic structure in kagome-derived antiperovskite materials.

36 MATERIALS SCIENCE↗

High Performance, Robust Control of Flexible Space Structures: MSFC Center Director's Discretionary Fund

Many spacecraft systems have ambitious objectives that place stringent requirements on control systems. Achievable performance is often limited because of difficulty of obtaining accurate models for flexible space structures. To achieve sufficiently high performance to accomplish mission objectives may require the ability to refine the control design model based on closed-loop test data and tune the controller based on the refined model. A control system design procedure is developed based on mixed H2/H(infinity) optimization to synthesize a set of controllers explicitly trading between nominal performance and robust stability. A homotopy algorithm is presented which generates a trajectory of gains that may be implemented to determine maximum achievable performance for a given model error bound. Examples show that a better balance between robustness and performance is obtained using the mixed H2/H(infinity) design method than either H2 or mu-synthesis control design. A second contribution is a new procedure for closed-loop system identification which refines parameters of a control design model in a canonical realization. Examples demonstrate convergence of the parameter estimation and improved performance realized by using the refined model for controller redesign. These developments result in an effective mechanism for achieving high-performance control of flexible space structures.

Whorton, M. S.↗

Report of the Workshop on Geologic Applications of Remote Sensing to the Study of Sedimentary Basins

The Workshop on Geologic Applications of Remote Sensing to the Study of Sedimentary Basins, held January 10 to 11, 1985 in Lakewood, Colorado, involved 43 geologists from industry, government, and academia. Disciplines represented ranged from vertebrate paleontology to geophysical modeling of continents. Deliberations focused on geologic problems related to the formation, stratigraphy, structure, and evolution of foreland basins in general, and to the Wind River/Bighorn Basin area of Wyoming in particular. Geological problems in the Wind River/Bighorn basin area that should be studied using state-of-the-art remote sensing methods were identified. These include: (1) establishing the stratigraphic sequence and mapping, correlating, and analyzing lithofacies of basin-filling strata in order to refine the chronology of basin sedimentation, and (2) mapping volcanic units, fracture patterns in basement rocks, and Tertiary-Holocene landforms in searches for surface manifestations of concealed structures in order to refine models of basin tectonics. Conventional geologic, topographic, geophysical, and borehole data should be utilized in these studies. Remote sensing methods developed in the Wind River/Bighorn Basin area should be applied in other basins.

Lang, H. R.↗

Optimization of composite structures

Structural optimization is introduced and examples which illustrate potential problems associated with optimized structures are presented. Optimized structures may have very low load carrying ability for an off design condition. They tend to have multiple modes of failure occurring simultaneously and can, therefore, be sensitive to imperfections. Because composite materials provide more design variables than do metals, they allow for more refined tailoring and more extensive optimization. As a result, optimized composite structures can be especially susceptible to these problems.

Stroud, W. J.↗

Optimization of composite structures

Structural optimization is introduced and examples which illustrate potential problems associated with optimized structures are presented. Optimized structures may have very low load carrying ability for an off design condition. They tend to have multiple modes of failure occurring simultaneously and can, therefore, be sensitive to imperfections. Because composite materials provide more design variables than do metals, they allow for more refined tailoring and more extensive optimization. As a result, optimized composite structures can be especially susceptible to these problems. Previously announced in STAR as N83-10447

Stroud, W. J.↗

Dara: Automated Multiple-Hypothesis Phase Identification and Refinement from Powder X-ray Diffraction

Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As a characterization method that only provides structural information, multiple reference phases can often be fit to a single pattern, leading to potential misinterpretation when alternative solutions are overlooked. To ease humans’ efforts and address the challenge, we introduce Dara (data-driven automated Rietveld analysis), a framework designed to automate the robust identification and refinement of multiple phases from powder XRD data. Dara performs an exhaustive tree search over all plausible phase combinations within a given chemical space and validates each hypothesis using the BGMN Rietveld refinement routine. Key features include structural database filtering, automatic clustering of isostructural phases during tree expansion, and peak-matching-based scoring to identify promising phases for refinement. When ambiguity exists, Dara generates multiple hypothesis which can then be decided between by human experts or with further characterization tools. By enhancing the reliability and accuracy of phase identification, Dara enables scalable analysis of realistic complex XRD patterns and provides a foundation for integration into multimodal characterization workflows, moving toward fully self-driving materials discovery.

Biological databases↗

A Systems Approach to Lower Cost Missions: Following the Rideshare Paradigm

Small-satellite rideshare capabilities and opportunities for low-cost access to space have been evolving over the past 10 years. Small space launch vehicle technology is rapidly being developed and demonstrated, including the Minotaur series and the Space X Falcon, among others, along with the lower cost launch facilities at Alaska's Kodiak Launch Complex, NASA's Wallops Flight Facility, and the Reagan Test Site in the Pacific. Demonstrated capabilities for the launch of multiple payloads have increased (and continue to increase) significantly. This will allow more efficient and cost-effective use of the various launch opportunities, including utilizing the excess capacity of the emerging Evolved Expendable Launch Vehicle (EELV)-based missions. The definition of standardized interfaces and processes, along with various user guides and payload implementation plans, has been developed and continues to be refined. Top-level agency policies for the support of low-cost access to space for small experimental payloads, such as the DoD policy structure on auxiliary payloads, have been defined and provide the basis for the continued refinement and implementation of these evolving technologies. Most importantly, the coordination and cooperative interfaces between the various stakeholders continues to evolve. The degree of this coordination and technical interchange is demonstrated by the wide stakeholder participation at the recent 2008 Small Payload Rideshare Workshop, held at NASA's Wallops Flight Facility. This annual workshop has been the major platform for coordination and technical interchange within the rideshare community and with the various sponsoring agencies. These developments have provided the foundation for a robust low-cost small payload rideshare capability. However, the continued evolution, sustainment, and utilization of these capabilities will require continued stakeholder recognition, support, and nourishing. Ongoing, coordinated effort, partnering, and support between stakeholders is essential to acquire the improved organizational processes and efficiencies required to meet the needs of the growing small payload community for low-cost access to space. Further, a mix of capabilities developed within the space community for Operationally Responsive Space, an international committee investigating space systems cross-compatibility, and an industry-based organization seeking small satellite "standardization" all work toward a new paradigm: sharing or leveraging resources amongst multiple users. The challenge: where are those users, and what is the best way to leverage them? What is leveraged-mass, power, cost-sharing? And how does one sort through these options? What policies may prevent the use of some options? Who are the "other users" that might share or leverage capabilities? This paper presents a systematic look at both the users and the launch options, and suggests a way forward.

access to space↗

Heterointercalation in Chevrel-Phase Sulfides: A Model Periodic Solid for the Investigation of Chain Electron Transfer

Modulation of electron density localization on periodic crystal solids through electron transfer from interstitial cations can directly influence the bonding configurations of small-molecule intermediates at the catalyst binding site. This study presents the microwave-assisted solid-state synthesis of four heterointercalant Chevrel-phase (CP) sulfides with varying metal cation intercalants with compositional and electronic structure investigations of the electron density redistribution as a result of intercalation. The heterointercalant CP sulfides, with the general formula Cu x M y Mo 6 S 8 (where M = Cr, Mn, Fe, Ni; x, y = 1.5−2.5), are presented here for the probe reaction of electrochemical CO 2 reduction. A change in product selectivity is observed toward the production of methanol at low overpotentials of −0.5 V vs reversible hydrogen electrode (RHE), as a result of the intercalant combination present within the CP interstitial cavity. Structural confirmation of all materials was examined through Rietveld refinement of the powder X-ray diffraction (PXRD) data, high-resolution transmission electron microscopy (HR-TEM), and selected-area electron diffraction (SAED). Electron transfer from the intercalated metal cations to the Mo 6 S 8 cluster was investigated via X-ray photoelectron spectroscopy (XPS) of the intercalated metal cations and the chalcogenide cluster. Electron transfer was further confirmed through X-ray absorption analysis (XAS) of the K-edges of Mo and intercalants. Intermediate studies of electrochemical reduction of formaldehyde to methanol resulted in a faradaic efficiency of ∼78% methanol production on Cu x Ni y Mo 6 S 8 . The results presented herein identify distinct principles for materials design that can be utilized in other compositional spaces within the broad families of periodic crystal solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Vidyut3d: A Non-Equilibrium Plasma Modeling Tool [SWR-24-101]

Vidyut3d is a massively-parallel plasma-fluid solver for low-temperature plasmas (LTPs) that supports both local field (LFA) and local mean energy (LMEA) approximations, as well as complex gas and surface-phase chemistry. The solver supports 2D and 3D domains, and uses AMReX's adaptive mesh refinement capabilities to increase the grid resolution around complex structures (e.g. streamer heads and sheaths) while maintaining a tractable problem size. Vidyut specializes in simulating various types of gas-phase discharges, as well as plasma/surface interactions and surface chemistry (e.g. for plasma-mediated catalysis applications). The solver also supports hybrid CPU/GPU parallelization strategies, and has demonstrated excellent scaling on various HPC architectures for problem sizes consisting of O(100 M) control volumes.

Sitaraman, Hariswaran↗

A new look at Togo through the eyes of a SLAR

Imaging of Togo in 1977 with SLAR provided the data required for the production of map controlled radar mosaics at a scale of 1:200,000 with 95 percent of all control points at that scale within + or - 4.0 millimeters of true positions. The moasics served as the base for the generation of a revised geologic map of Togo. Aided by two looks, numerous revisions resulted, not only with the addition of previously unknown structural features, a revision of age relationships, and the refinement of unit boundaries, but also with the repositioning of rock units and the reorientation of major faults.

Dellwig, L. F.↗