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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices

Advancing beyond current lithium-ion technology is necessary in order to enable energy storage devices for electric airplanes. Electrolyte stability is a key limiting factor, yet the design of improved electrolytes remains a formidable challenge. Molecular dynamics (MD) simulations are a powerful tool for studying electrolytes, since they can be used to evaluate structural, thermodynamic, and transport properties, and can provide molecular-level detail often inaccessible to experimental techniques. Our computational materials groups at the NASA Ames Research Center has developed models and methods to accurately simulate both liquid and polymer electrolytes.We report the results from atomistic MD simulations of several electrolyte materials, with lithium salts dissolved in ionic liquids, dimethoxyethane (DME), and polyethylene oxide (PEO). For improved accuracy, we employ polarizable models, where each atom is given an environment-dependent atomic dipole. The simulations accurately predict bulk transport properties, including viscosity, diffusion, and ionic conductivity, in quantitative agreement with available experimental data. Moreover, the simulations provide important insights into the solvation structure of the lithium ions.We also report the results from coarse-grained MD simulations of polyanion electrolytes. In order to more efficiently capture the longer length- and time-scales of these systems, we employ a generic bead-spring model. These simulations provide important insight into how the polymer chain architecture and ionic interaction strengths affect the ionic aggregation behavior and cation dynamics. Despite the simplicity of the model, the simulations yield qualitative agreement with experimental data for similar systems.

Abbott, Lauren J.↗
NASA NTRS1986

A fractal model of a cometary nucleus formed by random accretion

Numerical simulations of the structure of aggregates of grains in the solar system show they are fractals with low density and irregular shapes. Comet nuclei forming from a mixture of ice and dust grains are likely to have nonuniform composition as well as structure. Such a nucleus appears to account for observed characteristic of comets. The structure has significant implications for the evolution of cometary nuclei.

Donn, Bertram↗
NASA NTRS2011

Vertical Structures of Anvil Clouds of Tropical Mesoscale Convective Systems Observed by CloudSat

A global study of the vertical structures of the clouds of tropical mesoscale convective systems (MCSs) has been carried out with data from the CloudSat Cloud Profiling Radar. Tropical MCSs are found to be dominated by cloud-top heights greater than 10 km. Secondary cloud layers sometimes occur in MCSs, but outside their primary raining cores. The secondary layers have tops at 6 8 and 1 3 km. High-topped clouds extend outward from raining cores of MCSs to form anvil clouds. Closest to the raining cores, the anvils tend to have broader distributions of reflectivity at all levels, with the modal values at higher reflectivity in their lower levels. Portions of anvil clouds far away from the raining core are thin and have narrow frequency distributions of reflectivity at all levels with overall weaker values. This difference likely reflects ice particle fallout and therefore cloud age. Reflectivity histograms of MCS anvil clouds vary little across the tropics, except that (i) in continental MCS anvils, broader distributions of reflectivity occur at the uppermost levels in the portions closest to active raining areas; (ii) the frequency of occurrence of stronger reflectivity in the upper part of anvils decreases faster with increasing distance in continental MCSs; and (iii) narrower-peaked ridges are prominent in reflectivity histograms of thick anvil clouds close to the raining areas of connected MCSs (superclusters). These global results are consistent with observations at ground sites and aircraft data. They present a comprehensive test dataset for models aiming to simulate process-based upper-level cloud structure around the tropics.

Hence, Deanna A.↗
NASA NTRS2011

Vertical Structures of Anvil Clouds of Tropical Mesoscale Convective Systems Observed by CloudSat

A global study of the vertical structures of the clouds of tropical mesoscale convective systems (MCSs) has been carried out with data from the CloudSat Cloud Profiling Radar. Tropical MCSs are found to be dominated by cloud-top heights greater than 10 km. Secondary cloud layers sometimes occur in MCSs, but outside their primary raining cores. The secondary layers have tops at 6--8 and 1--3 km. High-topped clouds extend outward from raining cores of MCSs to form anvil clouds. Closest to the raining cores, the anvils tend to have broader distributions of reflectivity at all levels, with the modal values at higher reflectivity in their lower levels. Portions of anvil clouds far away from the raining core are thin and have narrow frequency distributions of reflectivity at all levels with overall weaker values. This difference likely reflects ice particle fallout and therefore cloud age. Reflectivity histograms of MCS anvil clouds vary little across the tropics, except that (i) in continental MCS anvils, broader distributions of reflectivity occur at the uppermost levels in the portions closest to active raining areas; (ii) the frequency of occurrence of stronger reflectivity in the upper part of anvils decreases faster with increasing distance in continental MCSs; and (iii) narrower-peaked ridges are prominent in reflectivity histograms of thick anvil clouds close to the raining areas of connected MCSs (superclusters). These global results are consistent with observations at ground sites and aircraft data. They present a comprehensive test dataset for models aiming to simulate process-based upper-level cloud structure around the tropics.

Yuan, J.↗
NASA NTRS1991

Nonlinear structural analysis of cylindrical thrust chambers using viscoplastic models

The results are presented of a viscoplastic stress-strain analysis of a cylindrical thrust chamber used in experiments that were designed to simulate the SSME operating conditions. The inelastic strain was calculated by using a viscoplastic model, and a quasi-three-dimensional structural analysis was performed by using a finite element program MARC. The temperatures and pressures were calculated by using the loading cycles of experiments, and these temperatures and pressures were used in the computations. The deformed shape of the component was predicted after the end of each loading cycle. The predicted shape qualitatively replicated the deformed shape of the component as observed in experiments. The results indicate that the use of viscoplastic models for structural analysis may lead to more realistic life assessments of experimental thrust chambers.

Arya, Vinod K.↗
DOE OSTI2024

Evaluating Large‐Storm Dominance in High‐Resolution GCMs and Observations Across the Western Contiguous United States

Abstract Extreme precipitation events are projected to increase in frequency across much of the land‐surface as the global climate warms, but such projections have typically relied on coarse‐resolution (100–250 km) general circulation models (GCMs). The ensemble of HighResMIP GCMs presents an opportunity to evaluate how a more finely resolved atmosphere and land‐surface might enhance the fidelity of the simulated contribution of large‐magnitude storms to total precipitation, particularly across topographically complex terrain. Here, the simulation of large‐storm dominance, that is, the number of wettest days to reach half of the total annual precipitation, is quantified across the western United States (WUS) using four GCMs within the HighResMIP ensemble and their coarse resolution counterparts. Historical GCM simulations (1950–2014) are evaluated against a baseline generated from station‐observed daily precipitation (4,803 GHCN‐D stations) and from three gridded, observationally based precipitation data sets that are coarsened to match the resolution of the GCMs. All coarse‐resolution simulations produce less large‐storm dominance than in observations across the WUS. For two of the four GCMs, bias in the median large‐storm dominance is reduced in the HighResMIP simulation, decreasing by as much as 62% in the intermountain west region. However, the other GCMs show little change or even an increase (+28%) in bias of median large‐storm dominance across multiple sub‐regions. The spread in differences with resolution amongst GCMs suggests that, in addition to resolution, model structure and parameterization of precipitation generating processes also contribute to bias in simulated large‐storm dominance.

Environmental Sciences & Ecology↗
DOE OSTI2025

Deep-learning-based canopy height model generation from sub-meter resolution panchromatic satellite imagery

Canopy height models (CHMs) with sufficient resolution to distinguish individual trees are useful for a variety of applications. However, standard techniques to acquire such data, such as airborne lidar surveying, are often prohibitively expensive. Deep learning techniques for generating CHMs from high-resolution imagery are an attractive option to reduce costs. To date, success with these methods has been demonstrated using multichannel aerial photography and specialized satellite data products derived from multiple sensors, neither of which is commonly available at temporal resolutions finer than one year. Here we demonstrate a method to generate sub-meter resolution CHMs in three forests in California using a more abundant data source: sub-meter resolution, panchromatic satellite imagery from a single sensor. We show that phenology and species composition play important roles in model transferability; when trained using imagery from a single conifer forest in autumn, the model performs well on autumn imagery from a second conifer forest several hundred kilometers distant with no re-training. With modest additions to the training dataset, the same model generates minimally biased estimates of canopy height in both conifer and deciduous forests during multiple seasons. Because the model operates on satellite data with global coverage and a relatively short return interval, we propose its suitability to extrapolate tree-level canopy height data to remote regions and conduct high-temporal resolution monitoring of forest structure. We furthermore demonstrate the workflow’s applicability to fire modeling by conducting simulations in forests populated by trees measured using both this approach and airborne lidar surveying. We find minimal differences in fire behavior relative to a baseline case in which only statistical distributions of tree height and crown area are known. This result underscores the value of forest structural information derived from our workflow for improving the fidelity of wildland fire simulations, among other ecological applications.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2007

Use of Combined A-Train Observations to Validate GEOS Model Simulated Dust Distributions During NAMMA

During August 2006, the NASA African Multidisciplinary Analyses Mission (NAMMA) field experiment was conducted to characterize the structure of African Easterly Waves and their evolution into tropical storms. Mineral dust aerosols affect tropical storm development, although their exact role remains to be understood. To better understand the role of dust on tropical cyclogenesis, we have implemented a dust source, transport, and optical model in the NASA Goddard Earth Observing System (GEOS) atmospheric general circulation model and data assimilation system. Our dust source scheme is more physically based scheme than previous incarnations of the model, and we introduce improved dust optical and microphysical processes through inclusion of a detailed microphysical scheme. Here we use A-Train observations from MODIS, OMI, and CALIPSO with NAMMA DC-8 flight data to evaluate the simulated dust distributions and microphysical properties. Our goal is to synthesize the multi-spectral observations from the A-Train sensors to arrive at a consistent set of optical properties for the dust aerosols suitable for direct forcing calculations.

Nowottnick, E.↗
DOE OSTI2025

Data-driven global ocean modeling for seasonal to decadal prediction

Accurate modeling of ocean dynamics is crucial for enhancing our understanding of complex ocean circulation processes, predicting climate variability, and tackling challenges posed by climate change. Although great efforts have been made to improve traditional numerical models, predicting global ocean variability over multiyear scales remains challenging. Here, we propose ORCA-DL (Oceanic Reliable foreCAst via Deep Learning), a data-driven three-dimensional ocean model for seasonal to decadal prediction of global ocean dynamics. ORCA-DL accurately simulates the three-dimensional structure of global ocean dynamics with high physical consistency and outperforms state-of-the-art numerical models in capturing extreme events, including El Niño–Southern Oscillation and upper ocean heat waves. Moreover, ORCA-DL stably emulates ocean dynamics at decadal timescales, demonstrating its potential even for skillful decadal predictions and climate projections. Our results demonstrate the high potential of data-driven models for providing efficient and accurate global ocean modeling and prediction.

Science & Technology - Other Topics↗
DOE OSTI2024

Effect of Part Size, Displacement Rate, and Aging on Compressive Properties of Elastomeric Parts of Different Unit Cell Topologies Formed by Vat Photopolymerization Additive Manufacturing

Due to its ability to achieve geometric complexity at high resolution and low length scales, additive manufacturing (AM) has increasingly been used for fabricating cellular structures (e.g., foams and lattices) for a variety of applications. Specifically, elastomeric cellular structures offer tunability of compliance as well as energy absorption and dissipation characteristics. However, there are limited data available on compression properties for printed elastomeric cellular structures of different designs and testing parameters. In this work, the authors evaluate how unit cell topology, part size, the rate of compression, and aging affect the compressive response of polyurethane-based simple cubic, body-centered, and gyroid structures formed by vat photopolymerization AM. Finite element simulations incorporating hyperelastic and viscoelastic models were used to describe the data, and the simulated results compared well with the experimental data. Of the designs tested, only the parts with the body-centered unit cell exhibited differences in stress–strain responses at different part sizes. Of the compression rates tested, the highest displacement rate (1000 mm/min) often caused stiffer compressive behavior, indicating deviation from the quasi-static assumption and approaching the intermediate rate response. The cellular structures did not change in compression properties across five weeks of aging time, which is desirable for cushioning applications. This work advances knowledge on the structure–property relationships of printed elastomeric cellular materials, which will enable more predictable compressive properties that can be traced to specific unit cell designs.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Acoustic waves in the solar atmosphere. VII - Non-grey, non-LTE H(-) models

The propagation and shock formation of radiatively damped acoustic waves in the solar chromosphere are studied under the assumption that H(-) is the only absorber; the opacity is non-grey. Deviations from local thermodynamic equilibrium (LTE) are permitted. The results of numerical simulations show the depth dependence of the heating by the acoustic waves to be insensitive to the mean state of the atmosphere. After the waves have developed into shocks, their energy flux decays exponentially with a constant damping length of about 1.4 times the pressure scale height, independent of initial flux and wave period. Departures from LTE have a strong influence on the mean temperature structure in dynamical chromosphere models; this is even more pronounced in models with reduced particle density - simulating conditions in magnetic flux tubes - which show significantly increased temperatures in response to mechanical heating. When the energy dissipation of the waves is sufficiently large to dissociate most of the H(-) ions, a strong temperature rise is found that is reminiscent of the temperature structure in the transition zone between chromosphere and corona; the energy flux remaining in the waves then drives mass motions.

Schmitz, F.↗
NASA NTRS1988

Model consistency in large eddy simulation of turbulent channel flows

Combinations of filters and subgrid scale stress models for large eddy simulation of the Navier-Stokes equations are examined by a priori tests and numerical simulations. The structure of the subgrid scales is found to depend strongly on the type of filter used, and consistency between model and filter is essential to ensure accurate results. The implementation of consistent combinations of filter and model gives more accurate turbulence statistics than those obtained in previous investigations in which the models were chosen independently from the filter. Results and limitations of the a priori test are discussed. The effect of grid refinement is also examined.

Piomelli, Ugo↗
NASA NTRSDate not supplied

Model Assisted Probability of Detection for NASA Space Missions

Model assisted probability of detection (MAPOD) uses data from simulations to improve a traditional probability of detection (POD) study. This could include extending the parameter space to reduce uncertainty or substituting experimental data with simulated data to reduce the time and cost of a POD study. In the past MAPOD was difficult due to limited computational resources, but recent innovations in simulation tools and high-performance computing have made this type of high-degree-of-freedom modeling possible, and complex structures have made it necessary. This presentation will summarize the work done by the computational nondestructive evaluation (CNDE) specialists within the Nondestructive Evaluation Sciences branch at NASA Langley Research Center (LaRC) to complete a MAPOD study for phased array ultrasound testing (PAUT) of a friction stir welding (FSW) method to be used on Space Launch System (SLS) structures. The three critical needs for a MAPOD study are a validated and verified model of the inspection technique for the structure being inspected, some experimental POD data, and an uncertainty model for both the model and the experimental data. PAUT was simulated using Extende CIVA’s UT module. The model was validated using laboratory inspection data from NASA Marshall Space Flight Center (MSFC) for a Hit/Miss POD for FSW in 2219-T87 aluminum panels representative of those used in the SLS. This model was then used to simulate flaw sizes that were originally omitted from the original POD study. The results of this new MAPOD study will be presented along with a discussion of the methods and processes used to analyze the original data, selected simulation parameters, and development of the uncertainty model used for the statistical analysis. The goal of this effort is not just to improve the POD study but to demonstrate the value of MAPOD and provide a roadmap for application of MAPOD on future projects.

Elizabeth Gregory↗
NASA NTRSDate not supplied

Model Assisted Probability of Detection for NASA Space Missions

Model assisted probability of detection (MAPOD) uses data from simulations to improve a traditional probability of detection (POD) study. This could include extending the parameter space to reduce uncertainty or substituting experimental data with simulated data to reduce the time and cost of a POD study. In the past MAPOD was difficult due to limited computational resources, but recent innovations in simulation tools and high-performance computing have made this type of high-degree-of-freedom modelling possible, and complex structures have made it necessary. This presentation will summarize the work done by the computational nondestructive evaluation (CNDE) group at NASA Langley Research Center (LaRC) to complete a MAPOD study for phased array ultrasound testing (PAUT) of a friction stir welding (FSW) method to be used on Space Launch System (SLS) structures. The three critical needs for a MAPOD study are a validated and verified model of the inspection technique for the structure being inspected, some experimental POD data, and an uncertainty model for both the model and the experimental data. PAUT was simulated using Extende CIVA’s UT module. The model was validated using laboratory inspection data from NASA Marshall Space Flight Center (MSFC) for a Hit/Miss POD for FSW in 2219-T87 aluminum panels representative of those used in the SLS. This model was then used to simulate flaw sizes that were originally omitted from the original POD study. The results of this new MAPOD study will be presented along with a discussion of the methods and processes used to analyze the original data, selected simulation parameters, and development of the uncertainty model used for the statistical analysis. The goal of this effort is not just to improve the POD study but to demonstrate the value of MAPOD and provide a roadmap for application of MAPOD on future projects.

Elizabeth Gregory↗
NASA NTRS2004

Modeling and Design Analysis Methodology for Tailoring of Aircraft Structures with Composites

Composite materials provide design flexibility in that fiber placement and orientation can be specified and a variety of material forms and manufacturing processes are available. It is possible, therefore, to 'tailor' the structure to a high degree in order to meet specific design requirements in an optimum manner. Common industrial practices, however, have limited the choices designers make. One of the reasons for this is that there is a dearth of conceptual/preliminary design analysis tools specifically devoted to identifying structural concepts for composite airframe structures. Large scale finite element simulations are not suitable for such purposes. The present project has been devoted to creating modeling and design analysis methodology for use in the tailoring process of aircraft structures. Emphasis has been given to creating bend-twist elastic coupling in high aspect ratio wings or other lifting surfaces. The direction of our work was in concert with the overall NASA effort Twenty- First Century Aircraft Technology (TCAT). A multi-disciplinary team was assembled by Dr. Damodar Ambur to work on wing technology, which included our project.

Rehfield, Lawrence W.↗
NASA NTRS2003

Application of Probabilistic Analysis to Aircraft Impact Dynamics

Full-scale aircraft crash simulations performed with nonlinear, transient dynamic, finite element codes can incorporate structural complexities such as: geometrically accurate models; human occupant models; and advanced material models to include nonlinear stressstrain behaviors, laminated composites, and material failure. Validation of these crash simulations is difficult due to a lack of sufficient information to adequately determine the uncertainty in the experimental data and the appropriateness of modeling assumptions. This paper evaluates probabilistic approaches to quantify the uncertainty in the simulated responses. Several criteria are used to determine that a response surface method is the most appropriate probabilistic approach. The work is extended to compare optimization results with and without probabilistic constraints.

Lyle, Karen H.↗
DOE OSTI2026

Agentic framework for programmatic crystal structure generation using a fine-tuned worker–supervisor large language model

Platinum group metals (PGMs) underpin many catalytic technologies but face severe supply constraints, motivating the search for alternative materials and computational methods to accelerate discovery. While atomistic simulation tools such as Pymatgen and ASE have streamlined structure manipulation, they require detailed inputs, limiting accessibility for experimentalists and slowing early-stage exploration. Here, in this study, we present an AI-driven agentic framework that orchestrates worker–supervisor large language models (LLMs). The worker translates natural-language prompts of varying abstraction into valid crystallographic structures using a compact LLM fine-tuned with low-rank adaptation on a curated text–code–CIF dataset, emphasizing energy-efficient training. Benchmarking against the baseline CodeGen-350M-mono model shows that fine-tuning reduces hallucination rates from 100% to as low as 5% and improves structural match accuracy to up to 82% for fully specified inputs. Accuracy declines with decreasing prompt detail but remains nontrivial even when only stoichiometry and space group are provided, underscoring the LLM’s capacity for crystallographic inference. The supervisor Claude LLM evaluates the outputs and triggers iterative refinement through the worker’s built-in structure manipulation capabilities (e.g., supercell scaling, strain, vacancy, and substitution operations). We further demonstrate use cases for technologically relevant catalysts, including IrO 2 , pyrochlore Pb 2 Ir 2 O 7 , Ni 2 FeO 4 , and Ni 3 Mo, where the framework generates physically consistent structures that can be refined via geometry optimization. This work introduces a low-energy, language-driven pathway for integrating human and machine intelligence in materials design, paving the way for AI-assisted synthesis planning and high-throughput screening of complex oxides.

AI agent↗