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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 883 records · Page 49

Divergence in land surface modeling: linking spread to structure

Divergence in land carbon cycle simulation is persistent and widespread. Regardless of model intercomparison project, results from individual models diverge significantly from each other and, in consequence, from reference datasets. Here we link model spread to structure using a 15-member ensemble of land surface models from the Multi-scale synthesis and Terrestrial Model Intercomparison Project (MsTMIP) as a test case. Our analysis uses functional benchmarks and model structure as predicted by model skill in a machine learning framework to isolate discrete aspects of model structure associated with divergence. We also quantify how initial conditions prejudice present-day model outcomes after centennial-scale transient simulations. Overall, the functional benchmark and machine learning exercises emphasize the importance of ecosystem structure in correctly simulating carbon and water cycling, highlight uncertainties in the structure of carbon pools, and advise against hard parametric limits on ecosystem function. We also find that initial conditions explain 90% of variation in global satellite-era values—initial conditions largely predetermine transient endpoints, historical environmental change notwithstanding. As MsTMIP prescribes forcing data and spin-up protocol, the range in initial conditions and high levels of predetermination are also structural. Our results suggest that methodological tools linking divergence to discrete aspects of model structure would complement current community best practices in model development.

58 GEOSCIENCES↗

Fundamental problems in astroparticle physics and cosmology (Final Technical Report)

In the standard cosmological model, structure forms when gas cools and condenses to the center of dark matter halos. The onset of structure is governed by rapid star formation and subsequent evolution of the first massive stars. One of the endpoints of stellar evolution is the formation of a black hole. We showed that all black hole merger events must occur after the universe is about 85 million years old. This prediction is important because it means that if a future experiment makes a detection of a black hole merger event at an earlier time then our understanding of cosmology and the onset of structure formation is not fully developed. In addition, we explored dark matter models that have either self-interactions or experience decays. In the first case, self-interactions may lead to the formation of a thick disk that can be co-planar to the Galactic disc due to correlations in angular momentum between dark matter and baryons that are predicted by tidal torque theory. We showed that for heavy dark matter particles, either the self interaction may not be strong enough to solve the small scale structure motivation or a dark disc cannot be present in the Milky Way. In the second-case, we showed that if dark matter experiences decays into two particles, one of which behaves like radiation, then it is possible to relieve the tension that exists between measurements of the local expansion rate. Finally, we developed methods on how to distinguish gamma-ray excesses from promising dark matter targets as compared to conventional astrophysical sources. This is an important toolset that is applicable to any suspected dark matter source.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Computational structures technology and UVA Center for CST

Rapid advances in computer hardware have had a profound effect on various engineering and mechanics disciplines, including the materials, structures, and dynamics disciplines. A new technology, computational structures technology (CST), has recently emerged as an insightful blend between material modeling, structural and dynamic analysis and synthesis on the one hand, and other disciplines such as computer science, numerical analysis, and approximation theory, on the other hand. CST is an outgrowth of finite element methods developed over the last three decades. The focus of this presentation is on some aspects of CST which can impact future airframes and propulsion systems, as well as on the newly established University of Virginia (UVA) Center for CST. The background and goals for CST are described along with the motivations for developing CST, and a brief discussion is made on computational material modeling. We look at the future in terms of technical needs, computing environment, and research directions. The newly established UVA Center for CST is described. One of the research projects of the Center is described, and a brief summary of the presentation is given.

Noor, Ahmed K.↗

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

In this work, we demonstrate how to identify and characterize the atomic structure of pristine and functionalized graphene materials from a combination of computational simulation of X-ray spectra, on the one hand, and computer-aided interpretation of experimental spectra, on the other. Despite the enormous scientific and industrial interest, the precise structure of these 2D materials remains under debate. As we show in this study, a wide range of model structures from pristine to heavily oxidized graphene can be studied and understood with the same approach. We move systematically from pristine to highly oxidized and defective computational models, and we compare the simulation results with experimental data. Comparison with experiments is valuable also the other way around; this method allows us to verify that the simulated models are close to the real samples, which in turn makes simulated structures amenable to several computational experiments. Our results provide ab initio semiquantitative information and a new platform for extended insight into the structure and chemical composition of graphene-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lunar and Planetary Science XXXV: Impacts: Modeling and Observations

This document covers the following topics: Cratering on Titan: Projectiles, Craters and Impact Melt; The Cratering Database: Making Code Jockeys Honest; Popigai Impact Structure Modeling: Morphology and Worldwide Ejecta; Anhydrite EOS and Phase Diagram in Relation to Shock Decomposition; Computational Investigations of the Chesapeake Bay Impact Structure; Hydrocode Simulations of the Chesapeake Bay Impact; Lockne Crater as a Result of Oblique Impact; The Influence of a Deep Shelf Sea on the Excavation and Modification of a Marine-Target Crater, the Lockne Crater, Central Sweden; Pre-Drilling Investigation of the Lake Bosumtwi Impact Crater: Constraints from Geophysics and Numerical Modelling; Central Uplift Formation at the Middlesboro Impact Structure, Kentucky, USA; A SRTM Investigation of Serra da Cangalho Impact Structure, Brazil; Brazilian Impact Craters: A Review; Flynn Creek Impact Structure: New Insights from Breccias, Melt Features, Shatter Cones, and Remote Sensing; The Howell Structure, Lincoln County, Tennessee: A Review of Past and Current Research; After the Chicxulub Impact: Control on Depositional and Diagenetic History of the Cenozoic Carbonate Formations of the Northwestern Yucatan Peninsula, Mexico; Ni Contents by Non-Destructive In-Situ XRF Method of Takamatsu-Kagawa Crater District in Japan; and Akiyoshi Limestone Blocks Transported by the P/T Boundary Event to Japan Islands.

Source record↗

Thermally-induced structural dynamic response of flexural configurations influenced by linear/non-linear thermal effects

The thermally-induced strucural dynamic response of flexural configurations influenced by linear/nonlinear thermal effects is presented in conjunction with 'unified' transient approaches for effectively tackling this class of interdisciplinary problems. For illustrative purposes, the flexural structural models are assumed to be of the Euler-Bernoulli type. The purpose of the present paper is to not only provide an understanding of the influence of general linear/nonlinear thermal effects on flexural configurations, but also to provide to the analyst effective computational tools which help preserve a unified technology for the interdisciplinary areas encompassing structural mechanics/dynamics and thermal sciences. Several numerical test models illustrate the representative thermally-induced structural dynamic response of flexural configurations subjected to general linear/nonlinear temperature effects.

Namburu, Raju R.↗

Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures

Abstract Large biomolecular structures are being determined experimentally on a daily basis using established techniques such as crystallography and electron microscopy. In addition, emerging integrative or hybrid methods (I/HM) are producing structural models of huge macromolecular machines and assemblies, sometimes containing 100s of millions of non-hydrogen atoms. The performance requirements for visualization and analysis tools delivering these data are increasing rapidly. Significant progress in developing online, web-native three-dimensional (3D) visualization tools was previously accomplished with the introduction of the LiteMol suite and NGL Viewers. Thereafter, Mol* development was jointly initiated by PDBe and RCSB PDB to combine and build on the strengths of LiteMol (developed by PDBe) and NGL (developed by RCSB PDB). The web-native Mol* Viewer enables 3D visualization and streaming of macromolecular coordinate and experimental data, together with capabilities for displaying structure quality, functional, or biological context annotations. High-performance graphics and data management allows users to simultaneously visualise up to hundreds of (superimposed) protein structures, stream molecular dynamics simulation trajectories, render cell-level models, or display huge I/HM structures. It is the primary 3D structure viewer used by PDBe and RCSB PDB. It can be easily integrated into third-party services. Mol* Viewer is open source and freely available at https://molstar.org/.

Sehnal, David↗

Modeling Io volcanism: Maximum volcanic temperatures, depths of melting and magma composition

Interim results of thermal and structural modeling of volcanism on Io were presented. The final results of the modeling are summarized. The basic analysis is an evaluation of the magma trigger mechanism for initiating and maintaining eruptions. Secondary aspects include models of the mechanical mode of magma emplacement, interactions with a sulphur-rich upper crust, and more speculative implications for Io's volcanism.

Crumpler, L. S.↗

A simple method to model truss-beams as equivalent continua

A new method is presented for obtaining stiffness constants for structures modeled as three-dimensional linear elastic beams. The three-dimensional lattice is comprised of multiple two-dimensional lattices. Matrix manipulation is used to determine the contribution of each two-dimensional substructure to the complete three dimensional lattice.

Barton, O., Jr.↗

Call for Participation: Collaborative Benchmarking of Functional-Structural Root Architecture Models. The Case of Root Water Uptake

Three-dimensional models of root growth, architecture and function are becoming important tools that aid the design of agricultural management schemes and the selection of beneficial root traits. However, while benchmarking is common in many disciplines that use numerical models, such as natural and engineering sciences, functional-structural root architecture models have never been systematically compared. The following reasons might induce disagreement between the simulation results of different models: different representation of root growth, sink term of root water and solute uptake and representation of the rhizosphere. Presently, the extent of discrepancies is unknown, and a framework for quantitatively comparing functional-structural root architecture models is required. We propose, in a first step, to define benchmarking scenarios that test individual components of complex models: root architecture, water flow in soil and water flow in roots. While the latter two will focus mainly on comparing numerical aspects, the root architectural models have to be compared at a conceptual level as they generally differ in process representation. Therefore, defining common inputs that allow recreating reference root systems in all models will be a key challenge. In a second step, benchmarking scenarios for the coupled problems are defined. We expect that the results of step 1 will enable us to better interpret differences found in step 2. This benchmarking will result in a better understanding of the different models and contribute toward improving them. Improved models will allow us to simulate various scenarios with greater confidence and avoid bugs, numerical errors or conceptual misunderstandings. This work will set a standard for future model development.

Plant Sciences↗

Integrated controls-structures design methodology development for a class of flexible spacecraft

Future utilization of space will require large space structures in low-Earth and geostationary orbits. Example missions include: Earth observation systems, personal communication systems, space science missions, space processing facilities, etc., requiring large antennas, platforms, and solar arrays. The dimensions of such structures will range from a few meters to possibly hundreds of meters. For reducing the cost of construction, launching, and operating (e.g., energy required for reboosting and control), it will be necessary to make the structure as light as possible. However, reducing structural mass tends to increase the flexibility which would make it more difficult to control with the specified precision in attitude and shape. Therefore, there is a need to develop a methodology for designing space structures which are optimal with respect to both structural design and control design. In the current spacecraft design practice, it is customary to first perform the structural design and then the controller design. However, the structural design and the control design problems are substantially coupled and must be considered concurrently in order to obtain a truly optimal spacecraft design. For example, let C denote the set of the 'control' design variables (e.g., controller gains), and L the set of the 'structural' design variables (e.g., member sizes). If a structural member thickness is changed, the dynamics would change which would then change the control law and the actuator mass. That would, in turn, change the structural model. Thus, the sets C and L depend on each other. Future space structures can be roughly divided into four mission classes. Class 1 missions include flexible spacecraft with no articulated appendages which require fine attitude pointing and vibration suppression (e.g., large space antennas). Class 2 missions consist of flexible spacecraft with articulated multiple payloads, where the requirement is to fine-point the spacecraft and each individual payload while suppressing the elastic motion. Class 3 missions include rapid slewing of spacecraft without appendages, while Class 4 missions include general nonlinear motion of a flexible spacecraft with articulated appendages and robot arms. Class 1 and 2 missions represent linear mathematical modeling and control system design problems (except for actuator and sensor nonlinearities), while Class 3 and 4 missions represent nonlinear problems. The development of an integrated controls/structures design approach for Class 1 missions is addressed. The performance for these missions is usually specified in terms of (1) root mean square (RMS) pointing errors at different locations on the structure, and (2) the rate of decay of the transient response. Both of these performance measures include the contributions of rigid as well as elastic motion.

Maghami, P. G.↗

Cryo-based Structural Characterization and Growth Model of Salt Film on Metal

Metal salt films play a critical role in high rate dissolution processes such as within an active pit. However, structural and compositional characterization of salt films is challenging owing to the dynamic nature of the dissolving interface. Here, the salt film formed on SS304 one-dimensional artificial pit surface was directly characterized using flash freezing and cryo-based focused ion beam/scanning electron microscopy. The salt film exhibits a porous structure. Ni is co-located with Fe in the salt film, indicating the formation of co-precipitated salt containing Fe2+ and Ni2+. Additionally, a salt film growth model is presented based on ion transport.

Salt film, Pitting corrosion, Cryogenic, Cryo-FIB/↗

Pseudo-Polymorphism in Layered FeS Intercalates: A Competition between Charged and Neutral Guest Species

Systematic synthesis studies of the formation of tetrahedral FeS-ethylenediamine intercalates resulted in the synthesis of a new compound, [Fe 9.4(2) S 10 ][Fe(en) 3 ] 0.6(1) ·en 0.9 ( 3 ). The composition and complex crystal structure were determined based on a synergistic combination of elemental composition, decomposition behavior, high-resolution synchrotron X-ray diffraction and total scattering, 57 Fe Mössbauer spectroscopy, and electron diffraction. The structural model was derived based on a systematic comparison to the previously reported structures [Fe 8 S 10 ][Fe(en) 3 ] 1 ·en 0.5 and tetragonal FeS. The new compound has flat Fe 9.4 S 10 layers, analogous to those in superconducting binary FeS. In the crystal structure of [Fe 9.4 S 10 ][Fe(en) 3 ] 0.6 ·en 0.9 , the interlayer space is occupied by [Fe(en) 3 ] 2+ complexes and neutral ethylenediamine molecules in a ~2:3 ratio. Interlayer species are not randomly oriented but ordered as evidenced by superstructural diffraction peaks in both high-resolution X-ray diffraction and electron diffraction patterns. Magnetic studies reveal no superconducting transition down to 2 K, indicating that the presence of minute amounts (~6%) of iron vacancies at the Fe-S layer in [Fe 9.4 S 10 ][Fe(en) 3 ] 0.6 ·en 0.9 is still sufficient to shift the position of the Fermi level resulting in an adjustment of the properties. Here, our work shows the importance of detailed characterization of the crystal structure of intercalated compounds to understand the origin of the observed properties and develop proper structure–property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fusion of Multiple Models for Improving Gross Primary Production Estimation With Eddy Covariance Data Based on Machine Learning

Abstract Terrestrial gross primary production (GPP) represents the magnitude of CO 2 uptake through vegetation photosynthesis, and is a key variable for carbon cycles between the biosphere and atmosphere. Light use efficiency (LUE) models have been widely used to estimate GPP for its physiological mechanisms and availability of data acquisition and implementation, yet each individual GPP model has exhibited large uncertainties due to input errors and model structure, and further studies of systematic validation, comparison, and fusion of those models with eddy covariance (EC) site data across diverse ecosystem types are still needed in order to further improve GPP estimation. We here compared and fused five GPP models (VPM, EC‐LUE, GOL‐PEM, CHJ, and C‐Fix) across eight ecosystems based on FLUXNET2015 data set using the ensemble methods of Bayesian Model Averaging (BMA), Support Vector Machine (SVM), and Random Forest (RF) separately. Our results showed that for individual models, EC‐LUE gave a better performance to capture interannual variability of GPP than other models, followed by VPM and GLO‐PEM, while CHJ and C‐Fix were more limited in their estimation performance. We found RF and SVM were superior to BMA on merging individual models at various plant functional types (PFTs) and at the scale of individual sites. On the basis of individual models, the fusion methods of BMA, SVM, and RF were examined by a five‐fold cross validation for each ecosystem type, and each method successfully improved the average accuracy of estimation by 8%, 18%, and 19%, respectively.

Environmental Sciences & Ecology↗

Di-CNN: Domain-Knowledge-Informed Convolutional Neural Network for Manufacturing Quality Prediction

In manufacturing, convolutional neural networks (CNNs) are widely used on image sensor data for data-driven process monitoring and quality prediction. However, as purely data-driven models, CNNs do not integrate physical measures or practical considerations into the model structure or training procedure. Consequently, CNNs’ prediction accuracy can be limited, and model outputs may be hard to interpret practically. This study aims to leverage manufacturing domain knowledge to improve the accuracy and interpretability of CNNs in quality prediction. A novel CNN model, named Di-CNN, was developed that learns from both design-stage information (such as working condition and operational mode) and real-time sensor data, and adaptively weighs these data sources during model training. It exploits domain knowledge to guide model training, thus improving prediction accuracy and model interpretability. A case study on resistance spot welding, a popular lightweight metal-joining process for automotive manufacturing, compared the performance of (1) a Di-CNN with adaptive weights (the proposed model), (2) a Di-CNN without adaptive weights, and (3) a conventional CNN. The quality prediction results were measured with the mean squared error (MSE) over sixfold cross-validation. Model (1) achieved a mean MSE of 6.8866 and a median MSE of 6.1916, Model (2) achieved 13.6171 and 13.1343, and Model (3) achieved 27.2935 and 25.6117, demonstrating the superior performance of the proposed model.

47 OTHER INSTRUMENTATION↗

Data and code from: Multivariate bayesian regression model for predicting disposed ash composition at U.S. coal fired power stations

This dataset contains the code and data files needed for implementation of a Multivariate Bayesian Regression model, described in Jin et al. (2025), for the historical prediction of the chemical composition of disposed coal ash at U.S. coal fired power plants as a function of annualized coal purchase data. The integrated coal supply data file (CoalSupplyDataset.csv) represents a compilation of monthly fuel purchase records for the period 1973-2022 at major U.S. power stations. These records were obtained from the U.S. Energy Information Administration. The CSV file also contains, for each coal purchase record, the coal region of the mine as defined by the U.S. Geological Survey. Data entry errors and data gaps in the EIA records were corrected as described in Jin et al. This CSV file represents the integrated coal supply data after corrections were made. The model structure and fitting parameters are encoded in pickle file format (Bayesian.pkl). The model was developed with the coal supply data and coal ash composition data, apportioned according to the Stratified Shuffle Split for training and testing subsets. The model was built using Python and the PyMC library. Reference Publication: Jin, Z.; Huang, J.; Hower, J.C.; Hsu-Kim, H.(2025). Predictive Assessment of the Chemical Composition of Coal Ash in Reserve at U.S. Disposal Sites. Environmental Science & Technology.

Coal ash composition↗

An analytical investigation of shape control of large space structures by applied temperatures

An analytical procedure for the static shape control of flexible space structures subjected to thermal distortions is developed which is based on prescribing temperatures in control elements having much higher coefficients of thermal expansion than the main structure. The temperatures at the control elements are defined so as to minimize the overall thermal distortion of the structure from its ideal shape, and a matrix equation is obtained which can be solved for the set of optimum control temperatures. A formulation of the procedure for continuous structures governed by differential equations and a formulation for discrete (finite element modeled) structures governed by matrix equations are presented. The equations from the continuous formulation are employed for the shape control of a simple beam distorted by nonuniform heating, and the discrete formulation is applied in a general purpose finite-element structural analysis computer program for the shape control of a 750 m radiometer antenna reflector dish subjected to orbital heating. A reduction in thermal distortion by a factor of nearly 50 was obtained with the use of only seven control elements. Results for four different sets of control locations for the antenna are presented in which reductions in distortion of up to a factor of four were obtained.

Haftka, R. T.↗

Calculation of stiffness and damping coefficients for elastically supported gas foil bearings

The stiffness and damping coefficients of an elastically supported gas foil bearing are calculated. A perfect gas is used as the lubricant, and its behavior is described by the Reynolds equation. The structural model consists only of an elastic foundation. The fluid equations and the structural equations are coupled. A perturbation method is used to obtain the linearized dynamic coefficient equations. A finite difference formulation has been developed to solve for the four stiffness and the four damping coefficients. The effect of the bearing compliance on the dynamic coefficients is discussed in this paper.

Peng, J.-P.↗