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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Oklahoma structural complexity data

Zipped file contains raster data (TIF) files and thumbnail image (PNG) files associated with modeling known and predicting structural complexity (SC) for the state of Oklahoma, two SIMPA simulation files (.SIJN) and two README (.txt) files to run both the known SC and proxy SC models using the SIMPA tool, and a "Source data catalog.xlsx" file that provides information on the source data and how it was used to represent each raster Note: Metadata including processing steps can be viewed in ESRI's ArcCatalog software

raster↗
DOE OSTI2014

Formation of less-known structurally complex ζ{sub b} and orthorhombic quasicrystalline approximant ε{sub n} on solidification of selected Al–Pd–Cr alloys

The evolution of phases was investigated on cooling of Al{sub 71}Pd{sub 24}Cr{sub 5}, Al{sub 73}Pd{sub 20}Cr{sub 7}, and Al{sub 73}Pd{sub 23}Cr{sub 4} alloys from 1350 °C down to ambient temperature with the rate of 10 °C·min{sup −1}. To perform the investigation, differential thermal analysis, synchrotron X-ray powder diffraction, and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy were used. In all the investigated alloys structurally complex phases ε{sub n} (ε{sub 6} + ε{sub 28}) and ζ{sub b}, as well as the δ-phase were identified. Based on the results of differential thermal analysis, sequences of phase transformations were determined. The Al{sub 71}Pd{sub 24}Cr{sub 5} alloy started to solidify at 1031.4 °C through β. Primary dendrites of ζ{sub b} were observed in Al{sub 73}Pd{sub 20}Cr{sub 7} and Al{sub 73}Pd{sub 23}Cr{sub 4} alloys. In the second step of solidification δ and/or ζ{sub b} were formed. The peritectic reaction, liquid + ζ{sub b} + δ → ε{sub n} + ζ{sub b} + δ, leading to the formation of the quasicrystalline approximant ε{sub n} (ε{sub 6} + ε{sub 28}) took place in the final step of solidification at approximately 792 °C. - Highlights: • Structurally complex ε{sub n} (ε{sub 6} + ε{sub 28}), ζ{sub b} and δ-phases were identified. • The Al{sub 71}Pd{sub 24}Cr{sub 5} alloy started to solidify at 1031.4 °C through the primary β phase. • The Al{sub 73}Pd{sub 20}Cr{sub 7} and Al{sub 73}Pd{sub 23}Cr{sub 4} alloys solidified in the same way. • The quasicrystalline approximant ε{sub n} (ε{sub 6} + ε{sub 28}) was formed at approximately 792 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Atomic-resolution visualization and doping effects of complex structures in intercalated bilayer graphene

Molecules intercalating two-dimensional materials form complex structures that have been characterized primarily by spatially averaged techniques. In this work, we use aberration-corrected scanning transmission electron microscopy and density-functional-theory (DFT) calculations to study the atomic structure of bilayer graphene (BLG) and few-layer graphene (FLG) intercalated with FeC l 3 . In BLG, we discover two distinct intercalated structures that we identify as monolayer FeC l 3 and monolayer FeC l 2 . The two structures are separated by atomically sharp boundaries and induce large free-carrier densities on the order of 10 13 c m - 2 in the graphene layers. In FLG, we observe multiple FeC l 3 layers stacked in a variety of possible configurations with respect to one another. Lastly, we find that the microscope's electron beam can convert the FeC l 3 monolayer into FeOCl monolayers in a rectangular lattice. These results reveal the need for a combination of atomically resolved microscopy, spectroscopy, and DFT calculations to identify intercalated structures and study their properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhancing alphafold-multimer-based protein complex structure prediction with MULTICOM in CASP15

To enhance the AlphaFold-Multimer-based protein complex structure prediction, we developed a quaternary structure prediction system (MULTICOM) to improve the input fed to AlphaFold-Multimer and evaluate and refine its outputs. MULTICOM samples diverse multiple sequence alignments (MSAs) and templates for AlphaFold-Multimer to generate structural predictions by using both traditional sequence alignments and Foldseek-based structure alignments, ranks structural predictions through multiple complementary metrics, and refines the structural predictions via a Foldseek structure alignment-based refinement method. The MULTICOM system with different implementations was blindly tested in the assembly structure prediction in the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) in 2022 as both server and human predictors. MULTICOM_qa ranked 3 rd among 26 CASP15 server predictors and MULTICOM_human ranked 7 th among 87 CASP15 server and human predictors. The average TM-score of the first predictions submitted by MULTICOM_qa for CASP15 assembly targets is ~0.76, 5.3% higher than ~0.72 of the standard AlphaFold-Multimer. The average TM-score of the best of top 5 predictions submitted by MULTICOM_qa is ~0.80, about 8% higher than ~0.74 of the standard AlphaFold-Multimer. Moreover, the Foldseek Structure Alignment-based Multimer structure Generation (FSAMG) method outperforms the widely used sequence alignment-based multimer structure generation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

The complex structure of stars in the outer galactic disk as revealed by Pan-STARRS1

We present a panoptic view of the stellar structure in the Galactic disk's outer reaches commonly known as the Monoceros Ring, based on data from Pan-STARRS1. These observations clearly show the large extent of the stellar overdensities on both sides of the Galactic disk, extending between b = –25° and b = +35° and covering over 130° in Galactic longitude. The structure exhibits a complex morphology with both stream-like features and a sharp edge to the structure in both the north and the south. We compare this map to mock observations of two published simulations aimed at explaining such structures in the outer stellar disk, one postulating an origin as a tidal stream and the other demonstrating a scenario where the disk is strongly distorted by the accretion of a satellite. These morphological comparisons of simulations can link formation scenarios to observed structures, such as demonstrating that the distorted-disk model can produce thin density features resembling tidal streams. Although neither model produces perfect agreement with the observations—the tidal stream predicts material at larger distances that is not detected while in the distorted disk model, the midplane is warped to an excessive degree—future tuning of the models to accommodate these latest data may yield better agreement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Quantifying vegetation and canopy structural complexity from terrestrial LiDAR data using the FORESTR R package

Terrestrial LiDAR (light detection and ranging) technologies have created new means of quantifying forest canopy structure, allowing not only the estimation of biomass, but also descriptions of the position and variability in canopy elements in space. Such measures provide novel structural information broadly useful to ecologists. There is a growing need for both a detailed taxonomy of forest canopy structural complexity (CSC) and open, transparent, and flexible tools to quantify complexity in ways that will advance foundational ecological knowledge of structure-function relationships. The CSC taxonomy we present groups structural descriptors into five categories: leaf area and density, canopy height, canopy arrangement, canopy openness, and canopy variability. This paper also introduces the r package forestr, the first open-source r package for the calculation of CSC metrics from terrestrial LiDAR data. The r package forestr is an analysis toolbox that works with portable canopy LiDAR (PCL) data and other pixelated/voxelized point clouds derived from terrestrial LiDAR scanning (TLS) data to calculate CSC metrics of interest to ecologists, modellers, forest managers, and remote sensing scientists.

52 ecosystem↗
DOE OSTI2022

Dissipative Reactions with Intermediate-Energy Beams: A Novel Approach to Populate Complex-Structure States in Rare Isotopes

A novel pathway for the formation of multiparticle-multihole excited states in rare isotopes is reported from highly energy- and momentum-dissipative inelastic-scattering events measured in reactions of an intermediate-energy beam of 38 Ca on a Be target. The negative-parity, complex-structure final states in 38 Ca are observed following the in-beam γ-ray spectroscopy of events in the 9 Be( 38 Ca, 38 Ca + γ)X reaction in which the scattered projectile loses longitudinal momentum of order Δp || = 700 MeV/c. Here, the characteristics of the observed final states are discussed and found to be consistent with the formation of excited states involving the rearrangement of multiple nucleons in a single, highly energetic projectile-target collision. Unlike the far-less-dissipative, surface-grazing reactions usually exploited for the in-beam γ-ray spectroscopy of rare isotopes, these more energetic collisions appear to offer a practical pathway to nuclear-structure studies of more complex multiparticle configurations in rare isotopes—final states conventionally thought to be out of reach with high-luminosity fast-beam-induced reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1974

On the recognition of complex structures: Computer software using artificial intelligence applied to pattern recognition

An approach to simultaneous interpretation of objects in complex structures so as to maximize a combined utility function is presented. Results of the application of a computer software system to assign meaning to regions in a segmented image based on the principles described in this paper and on a special interactive sequential classification learning system, which is referenced, are demonstrated.

Yakimovsky, Y.↗
NASA NTRS1986

Analyzing Static Loading of Complex Structures

Critical loading conditions determined from analysis of each structural element. Automated Thrust Structures Loads and Stresses (ATLAS) system is series of programs developed to analyze elements of complex structure under static-loading conditions. ATLAS calculates internal loads, beam-bending loads, column- and web-buckling loads, beam and panel stresses, and beam-corner stresses. Programs written in FORTRAN IV and Assembler for batch execution.

Gallear, D. C.↗
DOE OSTI2026

Stabilizing homogeneous CaMn6Sn6via oscillatory crystal growth: structural complexity in a kagome metal

CaMn6Sn6 is a member of the large family of Mn-based kagome metals derived by filling voids of the prototypical CoSn structure. We observed Ca-deficiency and structural complexity, with approximately 10% deficiency of calcium relative to the ideal 166 stoichiometry. These features are common in related Ca-based materials. We find that growth conditions stabilize different phases with varying Curie temperatures. Diffraction and magnetization measurements reveal that conventional growth profiles yield inhomogeneity both within and between crystals in a given batch, whereas an oscillatory temperature profile promotes homogeneous crystals that adopt a superstructure beyond the parent hexagonal structure type. We present the physical properties of crystals grown using the oscillatory approach. The crystals are highly conductive, with a c-axis residual resistivity ratio ρ(300 K)/ρ(2 K) exceeding 100 and a positive, linear magnetoresistance at base temperature. Magnetically, the crystals are quite similar to MgMn6Sn6, with easy-plane ferromagnetic behavior and a Curie temperature of TC ≈ 237 K. These results highlight the critical role of growth conditions in stabilizing homogeneous crystals of complex phases such as Ca0.9Mn6Sn6. The oscillatory growth approach provides an effective route for accessing the intrinsic properties of this complex material and may be broadly useful for the growth of related kagome systems.

May, Andrew [ORNL] (ORCID:0000000307778539)↗
DOE OSTI2020

A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces

The structural features that protrude above or below a soft matter interface are well-known to be related to interfacially mediated chemical reactivity and transport processes. It is a challenge to develop a robust algorithm for identifying these organized surface structures, as the morphology can be highly varied and they may exist on top of an interface containing significant interfacial roughness. A new algorithm that employs concepts from geometric measure theory, algebraic topology, and optimization is developed to identify candidate structures at a soft matter surface, and then, using a probabilistic approach, to rank their likelihood of being a complex structural feature. The algorithm is tested for a surfactant laden water/oil interface, where it is robust to identifying protrusions responsible for water transport against a set identified by visual inspection. To our knowledge, this is the first example of applying geometric measure theory to analyze the properties of a chemical/materials science system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Corrigendum to "Predicting biomass of hyperdiverse and structurally complex central Amazonian forests — a virtual approach using extensive field data" Published in Biogeosciences, 13, 1553-1570, 2016

Old-growth forests are subject to substantial changes in structure and species composition due to the intensification of human activities, gradual climate change and extreme weather events. Trees store ca. 90% of the total aboveground biomass (AGB) in tropical forests and precise tree biomass estimation models are crucial for management and conservation. In the central Amazon, predicting AGB at large spatial scales is a challenging task due to the heterogeneity of successional stages, high tree species diversity and inherent variations in tree allometry and architecture. We parameterized generic AGB estimation models applicable across species and a wide range of structural and compositional variation related to species sorting into height layers as well as frequent natural disturbances. We used 727 trees (diameter at breast height ≥5 cm) from 101 genera and at least 135 species harvested in a contiguous forest near Manaus, Brazil. Sampling from this data set we assembled six scenarios designed to span existing gradients in floristic composition and size distribution in order to select models that best predict AGB at the landscape level across successional gradients. We found that good individual tree model fits do not necessarily translate into reliable predictions of AGB at the landscape level. We observed systematic biases ranging from -31% (pantropical) to +39 %, with root-mean-square error (RMSE) values of up to 130-Mg ha -1 (pantropical), when predicting AGB (dry mass) over scenarios using our different models and an available pantropical model. Our first and second best models had both low mean biases (0.8 and 3.9 %, respectively) and RMSE (9.4 and 18.6 Mg ha -1 ) when applied over scenarios. Predicting biomass correctly at the landscape level in hyperdiverse and structurally complex tropical forests, especially allowing good performance at the margins of data availability for model construction/calibration, requires the inclusion of predictors that express inherent variations in species architecture. Furthermore, the model of interest should comprise the floristic composition and size-distribution variability of the target forest, implying that even generic global or pantropical biomass estimation models can lead to strong biases. Reliable biomass assessments for the Amazon basin (i.e., secondary forests) still depend on the collection of allometric data at the local/regional scale and forest inventories including species-specific attributes, which are often unavailable or estimated imprecisely in most regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Symmetry-specific orientational order parameters for complex structures

A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries. Two classes of tensor order parameters are associated with polyhedral nematic and bond orientational order. For the latter, a variation of classical bond order parameters (BOPs) is introduced, which takes advantage of the symmetry of constituent particles and/or expected crystalline phases. These symmetrized BOPs can be averaged over an entire system or assigned locally to an individual bond. By combining that with the bond percolation procedure, one is able to identify coherent domains within a self-assembled structure. As a demonstration of the proposed framework, we apply it to a simulated hybrid system that combines isotropic and patchy particles with octahedral symmetry. In conclusion, not only does the methodology allow one to identify individual crystalline domains but also it detects coherent clusters of a peculiar compact amorphous structure that is not space-filling and lacks any long-range order.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Component mode synthesis and large deflection vibration of complex structures. Volume 2: Single-mode large deflection vibrations of beams and plates using finite element method

A finite element method is presented for the large amplitude vibrations of complex structures that can be modelled with beam and rectangular plate elements subjected to harmonic excitation. Both inplane deformation and inertia are considered in the formulation. Derivation of the harmonic force and nonlinear stiffness matrices for a beam and a rectangular plate element are presented. Solution procedures and convergence characteristics of the finite element method are described. Nonlinear response to uniform and concentrated harmonic loadings and improved nonlinear free vibration results are presented for beams and rectangular plates of various boundary conditions.

Mei, Chuh↗
DOE OSTI2025

Residual stress distribution in an additively manufactured complex structure by neutron diffraction measurement

Residual stress in an aerodynamically shaped Ni-based superalloy airfoil fabricated by laser powder bed fusion was measured by neutron diffraction. The experiment was conducted by considering the complex shape, implementing computer aided experiment planning, and automatic alignment at each rapid measurement. The 3-dimensional (3D) residual stress distribution in the airfoil is presented in this work, which lacks symmetry due to the complex geometry of the airfoil. In conclusion, the results provide theoretical thermal processing models a complete residual stress dataset of simulation validation on 3D shape complex structure.

Residual stress↗