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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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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The computer program AFTBDY generates a body fitted curvilinear coordinate system for a wedge curved after body. This wedge curved after body is being used in an experimental program. The coordinate system generated by AFTBDY is used to solve 3D compressible N.S. equations. The coordinate system in the physical plane is a cartesian x,y,z system, whereas, in the transformed plane a rectangular xi, eta, zeta system is used. The coordinate system generated is such that in the transformed plane coordinate spacing in the xi, eta, zeta direction is constant and equal to unity. The physical plane coordinate lines in the different regions are clustered heavily or sparsely depending on the regions where physical quantities to be solved for by the N.S. equations have high or low gradients. The coordinate distribution in the physical plane is such that x stays constant in eta and zeta direction, whereas, z stays constant in xi and eta direction. The desired distribution in x and z is input to the program. Consequently, only the y-coordinate is solved for by the program AFTBDY.
The easiest and often most useful way to work with experimentally determined or computationally predicted structures of biomolecules is by viewing their three-dimensional (3D) shapes using a molecular visualization tool. Mol* was collaboratively developed by RCSB Protein Data Bank (RCSB PDB, RCSB.org) and Protein Data Bank in Europe (PDBe, PDBe.org) as an open-source, web-based, 3D visualization software suite for examination and analyses of biostructures. It is capable of displaying atomic coordinates and related experimental data of biomolecular structures together with a variety of annotations, facilitating basic and applied research, training, education, and information dissemination. Across RCSB.org, the RCSB PDB research-focused web portal, Mol* has been implemented to support single-mouse-click atomic-level visualization of biomolecules (e.g., proteins, nucleic acids, carbohydrates) with bound cofactors, small-molecule ligands, ions, water molecules, or other macromolecules. RCSB.org Mol* can seamlessly display 3D structures from various sources, allowing structure interrogation, superimposition, and comparison. Using influenza A H5N1 virus as a topical case study of an important pathogen, we exemplify how Mol* has been embedded within various RCSB.org tools—allowing users to view polymer sequence and structure-based annotations integrated from trusted bioinformatics data resources, assess patterns and trends in groups of structures, and view structures of any size and compositional complexity. In addition to being linked to every experimentally determined biostructure and Computed Structure Model made available at RCSB.org, Standalone Mol* is freely available for visualizing any atomic-level or multi-scale biostructure at rcsb.org/3d-view.
The effects of Co(acac)sub x complexes on MY-720 epoxy properties have been investigated. It appears that Co2(+) ions form antibonding or nonbonding orbitals which increase the free volume and also reduce the cohesiveness of the host epoxy. The effects of Co2(+) ions, on the other hand, seem to result in increased Cohesiveness of the epoxy. The experimental values of magnetic moments of both types of ions in MY-720 suggest that the orbital momentum contributions of the (3d) electrons are partially conserved, though the effect is more pronounced for Co2(+) ions. The coordination environment of the cobalt ions in the host epoxy does not appear to be uniquely defined. These results indicate that the effects of metal ions on resin properties cannot be easily predicted on the basis of ligand field theory argument alone. Complex interactions between metal ions and host epoxy molecular structure suggest the desirability of parallel experimental investigations of electronic, magnetic, and mechanical properties of metal ion-containing epoxy samples for comparison with theory.
A domain-aware generative framework that takes 3D coordinates of the molecule and scaffold as an input and generates 3D coordinates of novel therapeutic candidates as an output while preserving the desired scaffolds. We show that our model generates predominantly valid, unique, novel, and experimentally synthesizable molecules that have drug-like properties similar to the molecules in the training set
Solar sailing is a promising, future in-space propulsion method that uses the small force of reflecting sunlight to accelerate a large, reflective membrane without expendable propellants. One of two solar sail configurations under development by NASA is a striped net approach by L'Garde, Inc. This design uses four inflatably deployed, lightweight booms supporting a network of thin strings onto which four quadrants of ultrathin aluminized membranes are attached. The NASA Langley Research Center (LaRC) provided both experimental and analytical support to L'Garde for validating the structural characteristics of this unique, ultralightweight spacecraft concept. One of LaRC's responsibilities was to develop and apply photogrammetric methods to measure sail shape. The deployed shape provides important information for validating the accuracy of finite-element modeling techniques. Photogrammetry is the science and art of calculating 3D coordinates of targets or other distinguishing features on structures using images. A minimum of two camera views of each target is required for 3D determination, but having four or more camera views is preferable for improved reliability and accuracy. Using retroreflective circular targets typically provides the highest measurement accuracy and automation. References 3 and 4 provide details of photogrammetry technology, and reference 5 discusses previous experiences with photogrammetry for measuring gossamer spacecraft structures such as solar sails. This paper discusses the experimental techniques used to measure a L Garde 10-m solar sail test in vacuum with photogrammetry. The test was conducted at the NASA-Glenn Space Power Facility (SPF) located at Plum Brook Station in Sandusky, Ohio. The SPF is the largest vacuum chamber in the United States, measuring 30 m in diameter by 37 m in height. High vacuum levels (10(exp -6) torr) can be maintained inside the chamber, and cold environments (-195 C) are possible using variable-geometry cryogenic cold walls. This test used a vacuum level of approximately 1 torr (sufficient for structural static/dynamic characterization) and instead of using the cryogenic cold walls, used local LN2 cold plates underneath each of the four cold-rigidizable solar sail booms instead.
Atomic coordinate models are important for the interpretation of 3D maps produced with cryoEM and cryoET (3D electron microscopy; 3DEM). In addition to visual inspection of such maps and models, quantitative metrics can inform about the reliability of the atomic coordinates, in particular how well the model is supported by the experimentally determined 3DEM map. A recently introduced metric, Q-score, was shown to correlate well with the reported resolution of the map for well fitted models. Here, we present new statistical analyses of Q-score based on its application to ∼10 000 maps and models archived in the EMDB (Electron Microscopy Data Bank) and PDB (Protein Data Bank). Further, we introduce two new metrics based on Q-score to represent each map and model relative to all entries in the EMDB and those with similar resolution. We explore through illustrative examples of proteins, nucleic acids and small molecules how Q-scores can indicate whether the atomic coordinates are well fitted to 3DEM maps and also whether some parts of a map may be poorly resolved due to factors such as molecular flexibility, radiation damage and/or conformational heterogeneity. These examples and statistical analyses provide a basis for how Q-scores can be interpreted effectively in order to evaluate 3DEM maps and atomic coordinate models prior to publication and archiving.
Future space systems will require control sensors capable of real-time measurements of position coordinates of many structural locations. Applications for such a sensor include figure and vibration control, rendezvous and docking, and structure assembly verification. The paper discusses an experimental study of SHAPES (spatial, high-accuracy, position-encoding sensor), a 3D position sensor that provides range and two angular positions of laser-illuminated retroreflector targets that mark the locations to be measured. Simultaneous range measurements to multiple targets by a time-of-flight corelation of short laser pulses are made with a CCD-equipped streak tube. Angular positions are measured with a CCD camera. Position measurements of 24 targets with sub-millimeter range accuracy at a 10 Hz update rate have been demonstrated.
The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB, RCSB.org), the US Worldwide Protein Data Bank (wwPDB, wwPDB.org) data center for the global PDB archive, provides access to the PDB data via its RCSB.org research-focused web portal. We report substantial additions to the tools and visualization features available at RCSB.org, which now delivers more than 227000 experimentally determined atomic-level three-dimensional (3D) biostructures stored in the global PDB archive alongside more than 1 million Computed Structure Models (CSMs) of proteins (including models for human, model organisms, select human pathogens, crop plants and organisms important for addressing climate change). In addition to providing support for 3D structure motif searches with user-provided coordinates, new features highlighted herein include query results organized by redundancy-reduced Groups and summary pages that facilitate exploration of groups of similar proteins. Newly released programmatic tools are also described, as are enhanced training opportunities.
Photosynthesis converts solar energy into chemical energy through coordinated energy transfer between light-harvesting complexes and reaction centers (RCs). Understanding exciton motion, particularly the exciton diffusion length, is essential for optimizing energy efficiency in photosystems. In this work, we combine intensity-cycling transient absorption spectroscopy with kinetic Monte Carlo (kMC) simulation to investigate exciton motion in the C2S2 photosystem II supercomplex of spinach. Using exciton–exciton annihilation, revealed in the fifth-order response, we experimentally estimate an exciton diffusion length of 10.9 nm based on a 3D normal diffusion model, suggesting the ability of excitons to traverse the supercomplex. However, kMC simulations reveal that exciton motion is sub-diffusive because of spatial constraints and the strong RC traps. An anomalous diffusion model analysis of the experimental data yields a diffusion length of 9.7 nm, while the simulated diffusion length is 7.4 nm. The variable exciton residence time across subunits, partly influenced by their connectivity to the trap, indicates inhomogeneous annihilation probability and suggests how plants balance efficient light harvesting with photoprotection. We also explore the influence of specific assumptions in the annihilation simulation, which are challenging to access in more complex environments, such as the thylakoid membrane. Our study provides a framework for studying exciton dynamics using exciton–exciton annihilation, which can be extended to understand the light-harvesting efficiencies of larger, more complex photosynthetic assemblies.
A vectorized 3D Navier-Stokes code has been implemented on CYBER 205 for solving the supersonic laminar flow over a swept fin/flat plate junction. The code extends MacCormack's predictor-corrector finite volume scheme to a generalized coordinate system in a locally one dimensional time split fashion. A systematic parametric study is conducted to examine the effect of fin sweep on the computed flow field. Calculated results for the pressure distribution on the flat plate and fin leading edge are compared with the experimental measurements of a right angle blunt fin/flat plate junction. The decrease in the extent of the separated flow region and peak pressure on the fin leading edge, and weakening of the two reversed supersonic zones with increase in fin sweep have been clearly observed in the numerical simulation.
Full 3D Navier-Stokes computational results are presented for compressible flows within nondiffusing and diffusing S-ducts. The present study provides an understanding of the performance characteristics of typical S-ducts with attached and separated flows and provides a frame of reference for future computational fluid dynamic studies of internal flows with strong secondary flows. The predicted results, which were obtained using both H- and O-grids, are compared with the experimental wall pressures, static and total pressure fields, and velocity vectors. In addition, computed boundary-layer thickness, velocity profiles in wall coordinates and skin friction values are presented. The inviscid contributions to the secondary flows are quantified. The S-duct entrance Mach number was 0.6, and the Reynolds number was 1.76 x 10 exp 6 based on the upstream duct diameter.
Atomic-resolution structure identification of nanocrystals by graphene liquid cell electron microscopy (GLC-EM) has revealed that small, solubilized platinum nanocrystals consist of an ordered crystalline core surrounded by mobile surface atoms, which dissociate during oxidative etching, resulting in distinct temporal structural states. Requirements imposed by the 3D reconstruction algorithm limit the number of structural states that can be resolved. We introduce a regularized 3D reconstruction algorithm that exploits the redundancy inherent in the experimental data, allowing us to improve the time resolution. Our developments provide a comprehensive molecular picture at unprecedented spatial and temporal resolution of the nonlinear, linear, and fluctuating dynamic phenomena that single nanocrystals undergo during the GLC-EM experiment. We determined atomic structures of 66 temporal structural states, extracted from 15 time trajectories of individual nanocrystals. Large (478 to 698 atoms) and small (<300 atoms) nanocrystals show etching that preserves a stable core, whereas mid-sized (351 to 571 atoms) nanocrystals present dynamics that change the coordination of the core.
We advance soft X-ray vector ptychographic tomography to map the 3D magnetization field in self-assembled superparamagnetic nanoparticles at a liquid–liquid interface, revealing how layered structures influence magnetic ordering. We observe that monolayers with low coordination numbers exhibit weak magnetic order, with magnetic vortices disrupting spin alignment. In contrast, bilayers and trilayers with higher coordination numbers display long-range magnetic order with strong spin correlations across larger distances and a suppression of magnetic vortices. We further quantify the average distance for vortex–antivortex pairs as 26.0 ± 2.0 nm, while vortex–vortex and antivortex–antivortex pairs exhibit larger separations, averaging 44.9 ± 5.2 and 54.1 ± 7.4 nm, respectively. These experimental results are supported by micromagnetic Monte Carlo simulations. Our findings illustrate how layered structures enhance magnetic order and spin correlation in superparamagnetic nanoparticle assemblies, providing a promising approach for tuning magnetic properties in applications such as data storage, microrobotics, and biomedicine.
The following topics were discussed: Why Small is Beautiful, and How to Detect Another 10 Billion Small Main Belt Asteroids; Basalts in Mare Humorum and S.E. Procellarum; Basalts in Mare Serenitatis, Lacus Somniorum, Lacus Mortis and Part of Mare Tranquillitatis; Revised Thorium Abundances for Lunar Red Spots; Integrating Global-Scale Mission Datasets - Understanding the Martian Crust; Comparing Goldstone Solar System Radar Earth-based Observations of Mars with Orbital Datasets; Water Ice Clouds in the Martian Atmosphere: A View from MGS TES; Lunar Meteorite Northeast Africa 001: An Anorthositic Regolith Breccia with Mixed Highland/Mare Components; One Spectrometer, Two Spectra: Complementary Hemispherical Reflectance and Thermal Emission Spectroscopy Using a Single FTIR Instrument; Alteration Phases Associated with High Concentrations of Orthopyroxene and Olivine on Mars; Experimental Crystallization of Fe-rich Basalt: Application to Cooling Rate and Oxygen Fugacity of Nakhlite MIL-03346; Thermo-Chemical Convection in Europa s Icy Shell with Salinity; Tectonic Pressurization of Aquifers in the Formation of Mangala and Athabasca Valles on Mars; 3D Structural Interpretation of the Eagle Butte Impact Structure, Alberta, Canada; Ultraviolet Views of Enceladus, Tethys, and Dione; Crustal Plateaus as Ancient Large Impact Features: A Hypothesis; New Observations of Crustal Plateau Surface Histories, Venus: Implications for Crustal Plateau Hypotheses; Detailed Mineralogical Characterizations of Four S-Asteroids: 138 Tolosa, 306 Unitas, 346 Hermentaria, and 480 Hansa; Working with Planetary Coordinate Reference Systems; Bilingual Map of Mercury; and The Io Mountain Online Database.
We introduce a fast and invertible approximation for fusion plasma simulation data represented as 2D planar meshes with connectivities approximating magnetic field lines along the toroidal dimension in deformed 3D toroidal spaces. Scientific variables (e.g., density and temperature) in these fusion data are interpolated following a complex magnetic-field-line-following scheme in the toroidal space represented by a cylindrical coordinate system. This deformation in the 3D space poses challenges for root-finding and interpolation. To this end, we propose a novel paradigm for visualizing and analyzing such data based on a newly developed algorithm for constructing a 3D simplicial mesh within the deformed 3D space. Our algorithm generates a tetrahedral mesh that connects the 2D meshes using tetrahedra while adhering to the constraints on node connectivities imposed by the magnetic field-line scheme. Specifically, we first divide the space into smaller partitions to reduce complexity based on the input geometries and constraints on connectivities. Then, we independently search for a feasible tetrahedralization of each partition, considering nonconvexity. We demonstrate our method with two X-Point Gyrokinetic Code (XGC) simulation datasets on the International Thermonuclear Experimental Reactor (ITER) and Wendelstein 7-X (W7-X), and use an ocean simulation dataset to substantiate broader applicability of our method. An open source implementation of our algorithm is available at https://github.com/rcrcarissa/DeformedSpaceTet.
Cohesive element formulations proposed thus far have assumed that Mode II and Mode III fracture processes, and hence traction-separation laws, are identical. However, experimental observations suggest that such an assumption may not hold in general. The approach described herein consists of a cohesive element formulation in which the assumption of identical Mode II and Mode III fracture processes is not required. This assumption is alleviated by estimating the normal to the delamination front based on the gradient of the displacement jumps determined within each element. The estimated normal is used to rotate the cohesive element coordinate system. Determining the displacement jumps in the rotated coordinate system enables the distinction between Mode II sliding, and Mode III tearing. This information is subsequently used to extend a recently proposed cohesive formulation, resulting in an approach that can simulate mixed-mode I/II/III fracture via prescribing piecewise-linear traction-separation laws combined with a 3D mixed-mode fracture criteria.