The Use of NASTRAN in the Analysis of Large Complex Airframe Structures: Modeling Techniques and Organization
Evaluation of NASTRAN system based on large complex airframe analysis
Haggenmacher, G. W.↗
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Equivariant Graph Attention Network - 3D Conformers & Feature Fusion
EGAN-3F (Equivariant Graph Attention Network - 3D Conformers & Feature Fusion) presents an innovative approach for predicting binding affinity between small molecules and protein targets, a fundamental task in drug discovery. Traditional structure-based methods often depend on protein-ligand complex structures obtained from crystallography or molecular docking. In contrast, ligand-only machine learning models using 1D or 2D representations such as SMILES have been developed to predict binding affinity without structural information about the target; however, their accuracy is often limited due to the lack of 3D ligand information. EGAN-3F addresses this limitation by integrating spatially aware graph learning with traditional descriptor-based features. We systematically investigate how combining 2D and 3D molecular representations enhances binding affinity prediction from SMILES strings. This approach underscores the importance of modeling conformational diversity and incorporating chemically meaningful descriptors to improve predictive accuracy. The key innovation of EGAN-3F lies in its ability to achieve robust ligand-based binding affinity predictions without requiring protein-ligand complex structures, effectively bridging the gap between purely structural and ligand-only modeling paradigms.
Shim, Heesung [Lawrence Livermore National Laborat↗
Challenges to Aboveground Biomass Prediction from Waveform Lidar
Accurate accounting of aboveground biomass density (AGBD) is crucial for carbon cycle, biodiversity, and climate change science. The Global Ecosystem Dynamics Investigation (GEDI), which maps global AGBD from waveform lidar, is the first of a new generation of Earth observation missions designed to improve carbon accounting. This paper explores the possibility that lidar waveforms may not be unique to AGBD—that forest stands with different AGBD may produce highly similar waveforms—and we hypothesize that non-uniqueness may contribute to the large uncertainties in AGBD predictions. Our analysis integrates simulated GEDI waveforms from 428 in situ stem maps with output from an individual-based forest gap model, which we use to generate a database of potential forest stands and simulate GEDI waveforms from those stands. We use this database to predict the AGBD of the 428 in situ stem maps via two different methods: a linear regression from waveform metrics, and a waveform-matching approach that accounts for waveform-AGBD non-uniqueness. We find that some in situ waveforms are more unique to AGBD than others, which notably impacts AGBD prediction uncertainty (7–411 Mg ha−1, average of 167 Mg ha−1). We also find that forest structure complexity may influence the non-uniqueness effect; stands with low structural complexity are more unique to AGBD than more mature stands with multiple cohorts and canopy layers. These findings suggest that the non-uniqueness phenomena may be introduced by the measuring characteristics of waveform lidar in combination with how forest structure manifests at small scales, and we discuss how this complexity may complicate uncertainty estimation in AGBD prediction. This analysis suggests a limit to the accuracy and precision of AGBD predictions from lidar waveforms seen in empirical studies, and underscores the need for further exploration of the relationships between lidar remote sensing measurements, forest structure, and AGBD.
GEDI↗
Recrystallized Impact Glasses of the Onaping Formation and the Sudbury Igneous Complex, Sudbury Structure, Ontario, Canada
The origin of the Sudbury Structure and of the associated heterolithic breccias of the Onaping Formation and the Sudbury Igneous Complex have been controversial. While an impact origin of the structure has gained wide acceptance over the last 15 years, the origin of the recrystallized Onaping Formation glasses and of the igneous complex is still being debated. Recently the interpretation of the breccias of the Onaping Formation as suevitic fall-back impact breccias has been challenged. The igneous complex is interpreted either as a differentiated impact melt sheet or as a combination of an upper impact melt represented by the granophyre, and a lower, impact-triggered magmatic body consisting of the norite-sublayer formations. The Onaping Formation contains glasses as fluidal and nonfluidal fragments of various shapes and sizes. They are recrystallized, and our research indicates that they are petrographically heterogeneous and span a wide range of chemical compositions. These characteristics are not known from glasses of volcanic deposits. This suggests an origin by shock vitrification, an interpretation consistent with their association with numerous and varied country rock clasts that exhibit microscopic shock metamorphic features. The recrystallized glass fragments represent individual solid-state and liquid-state vitrified rocks or relatively small melt pods. The basal member lies beneath the Gray and Black members of the Onaping Formation and, where not metamorphic, has an igneous matrix. Igneous-textured melt bodies occur in the upper two members and above the Basal Member. A comparison of the chemical compositions of recrystallized glasses and of the matrices of the Basal Member and the melt bodies with the components and the bulk composition of the igneous complex is inconclusive as to the origin of the igneous complex. Basal Member matrix and Melt Bodies, on average, are chemically similar to the granophyre of the Sudbury Igneous Complex, suggesting that they are genetically related. Our chemical results allow interpretation of the entire igneous complex as a differentiated impact melt. However, they are also consistent with the granophyre alone being the impact melt and the nofite and quartz gabbro beneath it representing an impact-triggered magmatic body. This interpretation is preferred, as it is consistent with a number of field observations. A re-evaluation and extension of structural field studies and of geochemical data, as well as a systematic study of the contact relationships of the various igneous phases of the igneous complex, are needed to establish a Sudbury impact model consistent with all data and observations
Dressler, B. O.↗
Coupled base motion response analysis of payload structural systems
Coupled base motion response analysis of payload structural systems is discussed. A systems analysis program is described which by component analysis structural transient response analyses can be completed. The program presents a proven technique, used initially on the Skylab program, which is designed to reduce cost and schedule time on detail structural analyses of structural payload systems. Base motion procedures are employed where critical segments of complex structural systems or components may be analyzed for various load conditions without having to re-establish the entire structural system coupled model properties. The transient response characteristics of a complex structural system are used as a basis for evaluating the transient response of a similar system.
Devers, A. D.↗
Direct O 2 mediated oxidation of a Ni( ii )N 3 O structural model complex for the active site of nickel acireductone dioxygenase (Ni-ARD): characterization, biomimetic reactivity, and enzymatic implications
A structural and functional biomimetic Ni( ii )N 3 O complex, capable of O 2 mediated dioxygenase like C–C bond cleavage, via a putative high-valent Ni intermediate.
Kirsch, Kelsey E.↗
Strategies for large scale structural problems on high-performance computers
Novel computational strategies are presented for the analysis of large and complex structures. The strategies are based on generating the response of the complex structure using large perturbations from that of a simpler model, associated with a simpler structure (or a simpler mathematical/discrete model of the original structure). Numerical examples are presented to demonstrate the effectiveness of the strategies developed.
Noor, Ahmed K.↗
Calculation of electrostatic fields in periodic structures of complex shape
A universal algorithm is presented for calculating electrostatic fields in an infinite periodic structure consisting of electrodes of arbitrary shape which are located in mirror-symmetrical manner along the axis of electron-beam propagation. The method is based on the theory of R-functions, and the differential operators which are derived on the basis of the functions. Numerical results are presented and the accuracy of the results is examined.
Kravchenko, V. F.↗
A methodology for evaluating the reliability and risk of structures under complex service environments
The theoretical basis and numerical implementation of NESSUS (Numerical Evaluation of Stochastic Structures Under Stress; Cruse et al., 1988), a computer code for probabilistic structural analyses of aerospace components, are described, with an emphasis on the use of NESSUS for reliability and risk assessment. Topics addressed include the structure of NESSUS, the material-properties model, computational procedures, probabilistic models of fatigue-crack initiation, risk/cost evaluation, fatigue-fracture analyses, and fatigue-crack propagation. Numerical results from typical applications are presented in extensive graphs and briefly characterized; the usefulness of NESSUS predictions for establishing inspection and retirement schedules and for component certification is indicated.
Shiao, Michael C.↗
A methodology for evaluating the reliability and risk of structures under complex service environments
The theoretical basis and numerical implementation of NESSUS (Numerical Evaluation of Stochastic Structures Under Stress), a computer code for probabilistic structural analysis of aerospace components, are described, with an emphasis on the use of NESSUS for reliability and risk assessment. Topics addressed include the structure of probabilistic models of fatigue-crack initiation, risk/cost evaluation, fatigue-fracture analysis, and fatigue-crack initiation. Numerical results from typical applications are presented in graphs and briefly characterized. The usefulness of NESSUS predictions for establishing inspection and retirement schedules and for component certification is indicated.
Shiao, Michael C.↗
An ALMA Glimpse of Dense Molecular Filaments Associated with High-mass Protostellar Systems in the Large Magellanic Cloud
Recent millimeter/submillimeter facilities have revealed the physical properties of filamentary molecular clouds in relation to high-mass star formation. A uniform survey of the nearest, face-on star-forming galaxy, the Large Magellanic Cloud (LMC), complements the Galactic knowledge. We present ALMA survey data with a spatial resolution of ∼0.1 pc in the 0.87 mm continuum and HCO+ (4–3) emission toward 30 protostellar objects with luminosities of 104–105.5L⊙ in the LMC. The spatial distributions of the HCO+ (4–3) line and thermal dust emission are well correlated, indicating that the line effectively traces dense, filamentary gas with an H2 volume density of ≳105 cm−3 and a line mass of ∼103–104M⊙ pc−1. Furthermore, we obtain an increase in the velocity line widths of filamentary clouds, which follows a power-law dependence on their H2 column densities with an exponent of ∼0.5. This trend is consistent with observations toward filamentary clouds in nearby star-forming regions within ≲1 kpc from us and suggests enhanced internal turbulence within the filaments due to surrounding gas accretion. Among the 30 sources, we find that 14 are associated with hub-filamentary structures, and these complex structures predominantly appear in protostellar luminosities exceeding ∼5 × 104L⊙. The hub-filament systems tend to appear in the latest stages of their natal cloud evolution, often linked to prominent H II regions and numerous stellar clusters. Our preliminary statistics suggest that the massive filaments accompanied by hub-type complex features may be a necessary intermediate product in forming extremely luminous high-mass stellar systems capable of ultimately dispersing the parent cloud.
Marta M Sewilo↗
Ellipsometric study of metal-organic chemically vapor deposited III-V semiconductor structures
An ellipsometric study of MOCVD-grown layers of AlGaAs and InGaAs in thick films and strained layer complex structures is presented. It is concluded that the ternary composition of thick nonstrained layers can be accurately determined to within experimental errors using numerical algorithms. In the case of complex structures, thickness of all layers and the alloy composition of nonstrained layers can be determined simultaneously, provided that the correlations between parameters is no higher than 0.9.
Alterovitz, Samuel A.↗
Constrained GAN-Generated X-Ray CT Data For Self-Supervised And Foundation-Model Segmentation Of Concrete Microstructures
Three-dimensional characterization of materials using X-ray computed tomography (XCT) is challenging due to the complexity of internal structures, noise, and variations in resolution. Traditional computer vision models often struggle to accurately segment these images, particularly in domain-specific applications like materials science. While supervised deep learning approaches have been developed to address the limitations of conventional algorithms, they typically require large amounts of labeled training data and often fail to generalize across different datasets. Self-supervised, few-and zero-shot learning methods have gained prominence in natural image processing and segmentation tasks, but their application to scientific imaging remains limited due to the unique structural complexity, noise, and textural artifacts present in materials science data. In this work, we investigate how domain adaptation, leveraging physics-based and GAN-generated synthetic data, impacts segmentation performance. We introduce a modified Contrastive Unpaired Translation (CUT) model designed to generate realistic labeled data, which can be used for training, pre-training, and fine-tuning segmentation models for real XCT microstructure data. We evaluate the performance of two segmentation approaches: a self-supervised network (SSL-ALPNet) and a foundation model (Segment Anything Model), assessing their improvements when pre-trained and/or fine-tuned on the synthesized data. Our results demonstrate that leveraging synthetic data significantly enhances segmentation performance, particularly in challenging materials science applications.
Ziabari, Amir [ORNL] (ORCID:000000034776457X)↗
Identification and interpretation of tectonic features from ERTS-A imagery
The author has identified the following significant results. A set of criteria characterizing known mineralized areas are: (1) occurrence at structural bends, discontinuities, complex deformations along fault zones and intersections; (2) complex terrain textures produced by fracture intersections; (3) color and tone anomalies produced by igneous intrusives, alteration effects, and oxidation. Significant fracture systems which appear to be most commonly related to mineralization in central and northeastern Nevada trend northeast-southwest, north-south, and north-northwest. In the area from Goldfield and Beatty, Nevada, to south of Las Vegas, ERTS-1 and Skylab imagery have been examined together to study an apparent correlation of mineralized areas with suspected hydrothermal alteration effects. It was observed that areas of mineralization are of complex structure, usually cut by many fractures, and sometimes have a similar mottled or variegated appearance. Although the Beatty-Rhyolite mining district is now largely inactive, several analogous areas not known to be mineralized have been identified. Identification of specific mineral prospects within general targets requires extensive field work and detailed geophysical exploration.
Abdel-Gawad, M.↗
A study of the cleft region using synoptic ionospheric plasma data obtained by the polar orbiting satellites Aeros-B and Isis-2
The concentrations of O(+) and NO(+) in the dayside high-latitude cleft region of the ionosphere are investigated based on synoptic particle and plasma measurements obtained by the polar orbiting Aeros-B and Isis-2 satellites. At a time when the orbital planes of the satellites are almost at right angles to each other, three maxima in ion temperature are observed, with two of them accompanied by an increased electron temperature and electron density irregularities, and the density of the molecular ions NO(+) and O2(+) is found to increase at the expense of O(+) density. Results are discussed in terms of a theory relating perpendicular electric fields to oxygen atom reaction rates. Systematic analysis of the Aeros data base reveals 14 additional instances of O(+) to NO(+) conversion, with a large variety of forms and structures reflecting the complex structure and dynamics of the high-latitude dayside ionosphere.
Kist, R.↗
Generating a 2D Representation of a Complex Data Structure
A computer program, designed to assist in the development and debugging of other software, generates a two-dimensional (2D) representation of a possibly complex n-dimensional (where n is an integer >2) data structure or abstract rank-n object in that other software. The nature of the 2D representation is such that it can be displayed on a non-graphical output device and distributed by non-graphical means.
James, Mark↗
Parameter estimation for distributed parameter models of complex, flexible structures
Distributed parameter modeling of structural dynamics has been limited to simple spacecraft configurations because of the difficulty of handling several distributed parameter systems linked at their boundaries. Although there is other computer software able to generate such models or complex, flexible spacecraft, unfortunately, neither is suitable for parameter estimation. Because of this limitation the computer software PDEMOD is being developed for the express purposes of modeling, control system analysis, parameter estimation and structure optimization. PDEMOD is capable of modeling complex, flexible spacecraft which consist of a three-dimensional network of flexible beams and rigid bodies. Each beam has bending (Bernoulli-Euler or Timoshenko) in two directions, torsion, and elongation degrees of freedom. The rigid bodies can be attached to the beam ends at any angle or body location. PDEMOD is also capable of performing parameter estimation based on matching experimental modal frequencies and static deflection test data. The underlying formulation and the results of using this approach for test data of the Mini-MAST truss will be discussed. The resulting accuracy of the parameter estimates when using such limited data can impact significantly the instrumentation requirements for on-orbit tests.
Taylor, Lawrence W., Jr.↗
Trans-Influence in Dinuclear Pt(III) Complexes: Electronic Structure, σ-Donation, and Pt–Pt Spin–Spin Coupling
This study investigates the trans influence in dinuclear platinum(III) complexes using a combined approach of ab initio molecular dynamics and natural localized molecular orbital (NLMO) analysis. Focusing on pivalamidate-bridged Pt III complexes with axial ligands of varying σ-donation strength, it is quantified how ligand−metal interactions propagate through the Pt−Pt bond, and how they affect bond polarization, axial water coordination, and 1 J PtPt spin−spin coupling constants. NLMO analysis reveals quantitatively that strong σ-donating ligands polarize the Pt−Pt bond, shifting the electron density toward the opposite platinum center. The polarization mechanism is identified as the primary reason for the observed reduction of 1 J PtPt , because the bond polarization diminishes the transmission of the nuclear magnetic spin-induced electron spin density through the Pt−Pt bond. Additionally, the destabilization of axial water coordination at the opposite Pt site can be rationalized through a polarizationinduced Pt IV − Pt II -like mixed-valence character.
Ab initio molecular dynamics↗