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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Algorithms for Efficient Computation of Transfer Functions for Large Order Flexible Systems

An efficient and robust computational scheme is given for the calculation of the frequency response function of a large order, flexible system implemented with a linear, time invariant control system. Advantage is taken of the highly structured sparsity of the system matrix of the plant based on a model of the structure using normal mode coordinates. The computational time per frequency point of the new computational scheme is a linear function of system size, a significant improvement over traditional, still-matrix techniques whose computational times per frequency point range from quadratic to cubic functions of system size. This permits the practical frequency domain analysis of systems of much larger order than by traditional, full-matrix techniques. Formulations are given for both open- and closed-loop systems. Numerical examples are presented showing the advantages of the present formulation over traditional approaches, both in speed and in accuracy. Using a model with 703 structural modes, the present method was up to two orders of magnitude faster than a traditional method. The present method generally showed good to excellent accuracy throughout the range of test frequencies, while traditional methods gave adequate accuracy for lower frequencies, but generally deteriorated in performance at higher frequencies with worst case errors being many orders of magnitude times the correct values.

Maghami, Peiman G.↗
NASA NTRS2007

Hierarchically Structured Non-Intrusive Sign Language Recognition

This work presents a hierarchically structured approach at the nonintrusive recognition of sign language from a monocular frontal view. Robustness is achieved through sophisticated localization and tracking methods, including a combined EM/CAMSHIFT overlap resolution procedure and the parallel pursuit of multiple hypotheses about hands position and movement. This allows handling of ambiguities and automatically corrects tracking errors. A biomechanical skeleton model and dynamic motion prediction using Kalman filters represents high level knowledge. Classification is performed by Hidden Markov Models. 152 signs from German sign language were recognized with an accuracy of 97.6%.

Zieren, Jorg↗
NASA NTRS2019

Modeling Phenological Controls on Carbon Dynamics in Dryland Sagebrush Ecosystems

Dryland ecosystems play an important role in determining how precipitation anomalies affect terrestrial carbon fluxes at regional to global scales. Thus, to understand how climate change may affect the global carbon cycle, we must also be able to understand and model its effects on dryland vegetation. Dynamic Global Vegetation Models (DGVMs) are an important tool for modeling ecosystem dynamics, but they often struggle to reproduce seasonal patterns of plant productivity. Because the phenological niche of many plant species is linked to both total productivity and competitive interactions with other plants, errors in how process-based models represent phenology hinder our ability to predict climate change impacts. This may be particularly problematic in dryland ecosystems where many species have developed a complex phenology in response to seasonal variability in both moisture and temperature. Here, we examine how uncertainty in key parameters as well as the structure of existing phenology routines affect the ability of a DGVM to match seasonal patterns of leaf area index (LAI) and gross primary productivity (GPP) across a temperature and precipitation gradient. First, we optimized model parameters using a combination of site-level eddy covariance data and remotely-sensed LAI data. Second, we modified the model to include a semi-deciduous phenology type and added flexibility to the representation of grass phenology. While optimizing parameters reduced model bias, the largest gains in model performance were associated with the development of our new representation of phenology. This modified model was able to better capture seasonal patterns of both leaf area index (R(exp 2) = 0.75) and gross primary productivity (R(exp 2) = 0.84), though its ability to estimate total annual GPP depended on using eddy covariance data for optimization. The new model also resulted in a more realistic outcome of modeled competition between grass and shrubs. These findings demonstrate the importance of improving how DGVMs represent phenology in order to accurately forecast climate change impacts in dryland ecosystems.

Ecosystem model↗
DOE OSTI2020

Impact of acid site speciation and spatial gradients on zeolite catalysis

This mini-review provides an overview of the current state of acid site control in zeolite catalysts, including methods of synthesis, advanced characterization, and measured effects of acid properties (speciation, concentration, proximity, siting, and spatial distribution) on a variety of commerciallyrelevant reactions. The diversity of aluminum species is described with respect to their location at specific sites in zeolite crystals as well as mesoscopic gradients in elemental composition that give rise to zoned or core-shell architectures. Challenges in the identification of acid siting are highlighted within the context of trial-and-error synthesis methods for a range of aluminosilicate frameworks, which hinder a priori design of catalysts, and limitations in techniques to suitably characterize active sites. Emphasis is also placed on knowledge gaps in zeolite catalysis wherein broad development of structure-performance relationships relies on future advancement of synthesis and analytical methods in parallel with atomistic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accelerating scoring of compounds with artificial intelligence, few works have bridged these successes back to the virtual screening community in terms of utility and forward-looking development. We demonstrate the power of high-speed ML models by scoring 1 billion molecules in under a day (50 k predictions per GPU seconds). We showcase a workflow for docking utilizing surrogate AI-based models as a pre-filter to a standard docking workflow. Our workflow is ten times faster at screening a library of compounds than the standard technique, with an error rate less than 0.01% of detecting the underlying best scoring 0.1% of compounds. Our analysis of the speedup explains that another order of magnitude speedup must come from model accuracy rather than computing speed. In order to drive another order of magnitude of acceleration, we share a benchmark dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million “in-stock” molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. We believe this is strong evidence for the community to begin focusing on improving the accuracy of surrogate models to improve the ability to screen massive compound libraries 100 × or even 1000 × faster than current techniques and reduce missing top hits. The technique outlined aims to be a fast drop-in replacement for docking for screening billion-scale molecular libraries.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

The many-body expansion for aqueous systems revisited: III. Hofmeister ion – water interactions

We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+, SO42- and chaotropes NH4+ and ClO4- with 9 water molecules to quantify the how these ions in altering the interaction between the water molecules in their immediate surrounding. The current results are contrasted to the ones reported earlier for water clusters as well as for alkali metal and halide ion aqueous clusters of the same size, which lie in the middle of the Hofmeister series. Through this analysis, noteworthy differences between the MBE of kosmotropes and chaotropes were identified. The MBE of kosmotropes is dominated by ion-water interactions that extends beyond the 4-body term, the point at which the MBE of pure water converges. The percentage contribution of the 2- B to the total cluster binding energy is noticeably larger. The disruption due to the dominant ion results in weak, unfavorable water-water interactions. The MBE for chaotropes, on the other hand, was found to converge more quickly as it more closely resembles that of pure water clusters. Chaotropes exhibit weaker overall binding energies and ion-water interactions with more favorable water-water interactions, somewhat recovering the pattern of the 2-4 body terms exemplified by pure water clusters. More importantly, both kosmotropic and chaotropic ions exhibit an anticorrelation between the 2-B ion-water (I-W) and water-water (W-W) interactions as well as between the 3-B (I-W-W) and (I-W) interactions. The consideration of two different structural arrangements (ion inside and outside of a water cluster) suggests that fully solvated (ion inside) chaotropes disrupt the hydrogen bonding network in a similar manner as partially solvated (ion outside) kosmotropes and offer useful insights into the modeling requirements of bulk vs. an interface. Finally, the 2-B contribution to the total Basis Set Superposition Error (BSSE) correction for the kosmotropic and chaotropic ions follows the previously reported erf profile vs. intermolecular distance. When scaled for the corresponding dimer energies and distances, a single profile fits the current results together with all previously reported ones for the pure water and halide water clusters.

Herman, Kristina M.↗
DOE OSTI2018

Error fields in the Wendelstein 7-X stellarator

The role of error fields in stellarators is explored in this work through simulations of, and experiments performed on, the Wendelstein 7-X (W7-X) stellarator. Previous experimental results, based on limiter plasmas in W7-X, suggest that error fields are small in the experiment based on limiter plasmas. In this work, we document results from the first divertor campaign on W7-X with a focus on error fields resonant with the edge island divertor structure. Measurements obtained using divertor thermocouples corroborate earlier limiter results that the error fields are small and correctable, requiring only 5% of the total rated current of the trim coil system. The effect of these error fields on magnetic geometry and topology are investigated using the flux surface measurement technique. The resulting divertor thermal load asymmetry is modeled via field line diffusion and compared to experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

RLScheduler: An Automated HPC Batch Job Scheduler Using Reinforcement Learning

Today’s high-performance computing (HPC) platforms are still dominated by batch jobs. Accordingly, effective batch job scheduling is crucial to obtain high system efficiency. Existing HPC batch job schedulers typically leverage heuristic priority functions to prioritize and schedule jobs. But, once configured and deployed by the experts, such priority functions can hardly adapt to the changes of job loads, optimization goals, or system settings, potentially leading to degraded system efficiency when changes occur. To address this fundamental issue, we present RLScheduler, an automated HPC batch job scheduler built on reinforcement learning. RLScheduler relies on minimal manual interventions or expert knowledge, but can learn high-quality scheduling policies via its own continuous ‘trial and error’. We introduce a new kernel-based neural network structure and trajectory filtering mechanism in RLScheduler to improve and stabilize the learning process. Through extensive evaluations, we confirm that RLScheduler can learn high-quality scheduling policies towards various workloads and various optimization goals with relatively low computation cost. Moreover, we show that the learned models perform stably even when applied to unseen workloads, making them practical for production use.

Zhang, Di↗
DOE OSTI2019

Screening Compounds for Fast Pyrolysis and Catalytic Biofuel Upgrading Using Artificial Neural Networks

Abstract There is significant interest among researchers in finding economically sustainable alternatives to fossil-derived drop-in fuels and fuel additives. Fast pyrolysis, a method for converting biomass into liquid hydrocarbons with the potential for use as fuels or fuel additives, is a promising technology that can be two to three times less expensive at scale when compared to alternative approaches such as gasification and fermentation. However, many bio-oils directly derived from fast pyrolysis have a high oxygen content and high acidity, indicating poor performance in diesel engines when used as fuels or fuel additives. Thus, a combination of selective fast pyrolysis and chemical catalysis could produce tuned bioblendstocks that perform optimally in diesel engines. The variance in performance for derived compounds introduces a feedback loop in researching acceptable fuels and fuel additives, as various combustion properties for these compounds must be determined after pyrolysis and catalytic upgrading occurs. The present work aims to reduce this feedback loop by utilizing artificial neural networks trained with quantitative structure-property relationship values to preemptively screen pure component compounds that will be produced from fast pyrolysis and catalytic upgrading. The quantitative structure-property relationship values selected as inputs for models are discussed, the cetane number and sooting propensity of compounds derived from the catalytic upgrading of phenol are predicted, and the viability of these compounds as fuels and fuel additives is analyzed. The model constructed to predict cetane number has a test set prediction root-mean-squared error of 9.874 cetane units, and the model constructed to predict yield sooting index has a test set prediction root-mean-squared error of 13.478 yield sooting index units (on the unified scale).

09 BIOMASS FUELS↗
NASA NTRS1979

An aperture synthesis study of Saturn and its rings at 3.71-cm wavelength

Aperture synthesis maps of Saturn and its ring system are presented. The maps are free from most of the assumptions about the brightness structure of Saturn that were used in a previous model-fitting analysis. Generally, the maps confirm the model-fitting results, with the exception that the brightness temperature of the planet determined by the models is greater than it needs to be in order to match the contours in the map. This discrepancy is attributed to random errors in the phase of the visibility function.

Schloerb, F. P.↗
NASA NTRS1986

Modeling and equalization of nonlinear bandlimited satellite channels

The problem of modeling and equalization of a nonlinear satellite channel is considered. The channel is assumed to be bandlimited and exhibits both amplitude and phase nonlinearities. A discrete time satellite link is modeled under both uplink and downlink white Gaussian noise. Under conditions of practical interest, a simple and computationally efficient design technique for the minimum mean square error linear equalizer is presented. The bit error probability and some numerical results for a binary phase shift keyed (BPSK) system demonstrate that the proposed equalization technique outperforms standard linear receiver structures.

Konstantinides, K.↗
NASA NTRS1987

Modelling the performance of the monogroove with screen heat pipe for use in the radiator of the solar dynamic power system of the NASA Space Station

A computer code to model the steady-state performance of a monogroove heat pipe for the NASA Space Station is presented, including the effects on heat pipe performance of a screen in the evaporator section which deals with transient surges in the heat input. Errors in a previous code have been corrected, and the new code adds additional loss terms in order to model several different working fluids. Good agreement with existing performance curves is obtained. From a preliminary evaluation of several of the radiator design parameters it is found that an optimum fin width could be achieved but that structural considerations limit the thickness of the fin to a value above optimum.

Evans, Austin Lewis↗
NASA NTRS1989

Performance effects of tie-truss modifications for a 70-meter centerline beam waveguide antenna

The elevation-axis tie truss of the 70-m antennas would have to be modified to accommodate a centerline beam waveguide. To accomplish this, the center section of the tie truss has to be altered, causing a change in the tie-truss compliance and affecting structural performance. Even with the center section completely removed, the worst-case rms pathlength error due to gravity load is increased from 0.025 to only 0.030 inches. Using a simple postprocessor technique, the effects of modifying the compliance can be predicted without resorting to multiple and costly re-analyses of large finite-element models on a mainframe computer.

Cucchissi, J. J.↗
NASA NTRS2005

Effects of High-frequency Wind Sampling on Simulated Mixed Layer Depth and Upper Ocean Temperature

Effects of high-frequency wind sampling on a near-global ocean model are studied by forcing the model with a 12 hourly averaged wind product and its 24 hourly subsamples in separate experiments. The differences in mixed layer depth and sea surface temperature resulting from these experiments are examined, and the underlying physical processes are investigated. The 24 hourly subsampling not only reduces the high-frequency variability of the wind but also affects the annual mean wind because of aliasing. While the former effect largely impacts mid- to high-latitude oceans, the latter primarily affects tropical and coastal oceans. At mid- to high-latitude regions the subsampled wind results in a shallower mixed layer and higher sea surface temperature because of reduced vertical mixing associated with weaker high-frequency wind. In tropical and coastal regions, however, the change in upper ocean structure due to the wind subsampling is primarily caused by the difference in advection resulting from aliased annual mean wind, which varies with the subsampling time. The results of the study indicate a need for more frequent sampling of satellite wind measurement and have implications for data assimilation in terms of identifying the nature of model errors.

mixed layered depth↗
NASA NTRS2021

Skin Friction Extracted from Surface Pressure in Incident Shock-Wave/Boundary-Layer Interaction

High-resolution skin-friction fields are extracted from pressure-sensitive paint (PSP) data obtained in shock-wave/boundary-layer interaction (SWBLI). The method of extracting skin friction from surface pressure is described, including the fundamental relation between skin friction and surface pressure, the variational method, error analysis, and an approximate iterative method. The proposed method is based on a coupling relation between skin friction and surface pressure, where the boundary enstrophy flux is suitably modeled or approximated. This method is applied to unsteady PSP data obtained in incident SWBLIs at Mach 2.5 for different Reynolds numbers, revealing the skin-friction structures of the flows: particularly, the separation bubble induced by the incident shock wave. The extracted results are in good agreement with the data obtained by the surface-stress-sensitive film.

skin friction↗
NASA NTRS2011

Radar and Lidar Radar DEM

Using radar and lidar data, the aim is to improve 3D rendering of terrain, including digital elevation models (DEM) and estimates of vegetation height and biomass in a variety of forest types and terrains. The 3D mapping of vegetation structure and the analysis are useful to determine the role of forest in climate change (carbon cycle), in providing habitat and as a provider of socio-economic services. This in turn will lead to potential for development of more effective land-use management. The first part of the project was to characterize the Shuttle Radar Topography Mission DEM error with respect to ICESat/GLAS point estimates of elevation. We investigated potential trends with latitude, canopy height, signal to noise ratio (SNR), number of LiDAR waveform peaks, and maximum peak width. Scatter plots were produced for each variable and were fitted with 1st and 2nd degree polynomials. Higher order trends were visually inspected through filtering with a mean and median filter. We also assessed trends in the DEM error variance. Finally, a map showing how DEM error was geographically distributed globally was created.

remote sensing↗
NASA NTRS2013

Modeling Non-homologous End Joining

Non-homologous end joining (NHEJ) is the dominant DNA double strand break (DSB) repair pathway and involves several NHEJ proteins such as Ku, DNA-PKcs, XRCC4, Ligase IV and so on. Once DSBs are generated, Ku is first recruited to the DNA end, followed by other NHEJ proteins for DNA end processing and ligation. Because of the direct ligation of break ends without the need for a homologous template, NHEJ turns out to be an error-prone but efficient repair pathway. Some mechanisms have been proposed of how the efficiency of NHEJ repair is affected. The type of DNA damage is an important factor of NHEJ repair. For instance, the length of DNA fragment may determine the recruitment efficiency of NHEJ protein such as Ku [1], or the complexity of the DNA breaks [2] is accounted for the choice of NHEJ proteins and subpathway of NHEJ repair. On the other hand, the chromatin structure also plays a role of the accessibility of NHEJ protein to the DNA damage site. In this talk, some mathematical models of NHEJ, that consist of series of biochemical reactions complying with the laws of chemical reaction (e.g. mass action, etc.), will be introduced. By mathematical and numerical analysis and parameter estimation, the models are able to capture the qualitative biological features and show good agreement with experimental data. As conclusions, from the viewpoint of modeling, how the NHEJ proteins are recruited will be first discussed for connection between the classical sequential model [4] and recently proposed two-phase model [5]. Then how the NHEJ repair pathway is affected, by the length of DNA fragment [6], the complexity of DNA damage [7] and the chromatin structure [8], will be addressed

Li, Yongfeng↗
DOE OSTI2021

Cosmology Intertwined III: $f \sigma_8$ and $S_8$

The standard $\Lambda$ Cold Dark Matter cosmological model provides a wonderful fit to current cosmological data, but a few tensions and anomalies became statistically significant with the latest data analyses. While these anomalies could be due to the presence of systematic errors in the experiments, they could also indicate the need for new physics beyond the standard model. In this Letter of Interest we focus on the tension of the Planck data with weak lensing measurements and redshift surveys, about the value of the matter energy density $\Omega_m$, and the amplitude or rate of the growth of structure ($\sigma_8,f\sigma_8$). We list a few interesting models for solving this tension, and we discuss the importance of trying to fit with a single model a full array of data and not just one parameter at a time.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗