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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Verification of an Analytical Method for Measuring Crystal Nucleation Rates in Glasses from DTA Data

A recently proposed analytical (DTA) method for estimating the nucleation rates in glasses has been evaluated by comparing experimental data with numerically computed nucleation rates for a model lithium disilicate glass. The time and temperature dependent nucleation rates were predicted using the model and compared with those values from an analysis of numerically calculated DTA curves. The validity of the numerical approach was demonstrated earlier by a comparison with experimental data. The excellent agreement between the nucleation rates from the model calculations and fiom the computer generated DTA data demonstrates the validity of the proposed analytical DTA method.

Ranasinghe, K. S.↗
NASA NTRS2016

Reconnection Guide Field and Quadrupolar Structure Observed by MMS on 16 October 2015 at 1307 UT

We estimate the guide field near the X point, B(sub M0), for a magnetopause crossing by the Magnetospheric Multiscale (MMS) spacecraft at 1307 UT on 16 October 2015 that showed features of electron-scale reconnection. This component of the magnetic field is normal to the reconnection plane L-N containing the reconnection magnetic field, B(sub L), and the direction e(sub N) normal to the current sheet. The B(sub M) field component appears to approximately have quadrupolar structure close to the X point. Using several different methods to estimate values of the guide field near the X point, some of which use an assumed quadrupolar symmetry, we find values ranging between -3.1 nT and -1.2 nT, with a nominal value of about -2.5 nT. The rough consistency of these values is evidence that the quadrupolar structure exists.

Denton, R. E.↗
DOE OSTI2018

Estimating Ultraviolet Radiation From Global Horizontal Irradiance

Terrestrial ultraviolet radiation (UV) radiation is a primary factor contributing to the degradation of photovoltaic (PV) modules' efficiency and reliability over time. Therefore, accurate knowledge of terrestrial UV incident on the surface of the PV materials is essential to understand the degradation of PV modules and provide reliable assessment of their service life. As PV is deployed in various climate zones, it is crucial that terrestrial UV information is available at various locations. However, the availability of terrestrial UV data - measured or modeled - is extremely limited. On the other hand, total solar irradiance (TS) datasets are relatively abundant. In this study, the National Renewable Energy Laboratory, its industry partners, and ASTM's International Subcommittee on Radiometry and Service Life Prediction are developing a simple method to estimate the clear-sky terrestrial UV irradiance (280-400 nm, 295-400 nm, 285-385 nm, or 295-385 nm) from total irradiance data (280-4000 nm). The goal is to provide reliable estimates of the UV received by samples as a function of location, orientation, tilt, and airmass, thus encompassing a variety of conditions. Here, the Simple Model of the Atmospheric Radiative Transfer of Sunshine (SMARTS) model is used to estimate the UV:TS ratio under various scenarios, and examines the influences of atmospheric constituents, such as aerosols, precipitable water vapor or ozone, and of the local surface characteristics (albedo), on the predicted UV.

14 SOLAR ENERGY↗
DOE OSTI2020

Genarris 2.0: A Random Structure Generator for Molecular Crystals

Genarris is an open source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and training machine learning models. Here we present a new version of the code, containing several major improvements. A MPI-based parallelization scheme has been implemented, which facilitates the seamless sequential execution of user-defined workflows. A new method for estimating the unit cell volume based on the single molecule structure has been developed using a machine-learned model trained on experimental structures. A new algorithm has been implemented for generating crystal structures with molecules occupying special Wyckoff positions. A new hierarchical structure check procedure has been developed to detect unphysical close contacts efficiently and accurately. New intermolecular distance settings have been implemented for strong hydrogen bonds. To demonstrate these new features, we study two specific cases: benzene and glycine. Genarris finds the experimental structures of the two polymorphs of benzene and the three polymorphs of glycine. Program summary Program Title: Genarris 2.0 Program Files doi: http://dx.doi.org/10.17632/grx6mz4pjn.1 Licensing provisions: BSD-3 Clause Programming language: Python, C External routines/libraries: Spglib, ASE, pymatgen, SciPy, mpi4py, scikit-learn, PyTorch, FHI-aims. Nature of problem: Molecular crystal structure prediction. Solution method: Genarris 2.0 generates molecular crystal structures over the 230 space groups, on general and special Wyckoff positions, using physical constraints. Down-sampling of the generated structures may be performed subsequently, based on molecular crystal packing descriptors and an unsupervised machine learning algorithm. Lastly, ab initio structure relaxation may be performed for the final pool. Depending on the user-defined workflow implemented, Genarris may be used to generate diverse molecular crystal datasets to seed evolutionary algorithms or to train machine learning algorithms or as a standalone crystal structure prediction method. Restrictions: For crystal structure generation, the molecule of interest must be semi-rigid with no bond rotational degrees of freedom. Unusual features: Genarris 2.0 is a highly distributed program, making use of MPI for Python parallelization. The user has the ability to design and implement workflows by executing a user-defined list of procedures. Genarris 2.0 offers new features including a machine learning model for estimating the molecular volume in the solid state from the single molecule structure, structure generation in special Wyckoff positions of space groups, hierarchical structure checks including rigorous treatment of non-orthogonal structures, and clustering and down-selection workflows combining first principles simulations with machine learning. (C) 2020 Elsevier B.V. All rights reserved.

Crystal structure prediction↗
NASA NTRS2016

Near Real-Time Flood Monitoring and Impact Assessment Systems

Floods are the costliest natural disaster (United Nations 2004), causing approximately6.8 million deaths in the twentieth century alone (Doocy et al. 2013).Worldwide economic flood damage estimates in 2012 exceed $19 Billion USD(Munich Re 2013). Extended duration floods also pose longer term threats to food security, water, sanitation, hygiene, and community livelihoods, particularly in developing countries (Davies et al. 2014).Projections by the Intergovernmental Panel on Climate Change (IPCC) suggest that precipitation extremes, rainfall intensity, storm intensity, and variability are increasing due to climate change (IPCC 2007). Increasing hydrologic uncertainty will likely lead to unprecedented extreme flood events. As such, there is a vital need to enhance and further develop traditional techniques used to rapidly assessflooding and extend analytical methods to estimate impacted population and infrastructure.

flood↗
DOE OSTI2022

Quantifying Errors in Effective Cluster Interactions of Lattice Gas Cluster Expansions

The promise of lattice gas (LG) cluster expansions (CEs) is that they can describe a given system property to any level of accuracy since the orthogonal “cluster basis functions” span the complete space of available configurations. Such an approach can be constructed to an arbitrarily large surface of a finite number of distinct adsorption sites. Unfortunately, this is only true for the case of an ideal, fixed lattice decorated with components at precise lattice points (the lattice “sites”) with no distortions or relaxations subsequently allowed. Since most systems, and surfaces specifically, do not conform to such an ideal set of constraints, errors in LG CEs must be expected or CE convergence severely hampered. Beyond this, numerical errors in the provided data can complicate the proper construction of a truly predictive and/or physically significant CE. In this work, we show here how reliance on typical statistical tools like confidence intervals cannot be expected to provide an accurate representation of the uncertainty of effective cluster interactions (ECIs) in the CE due to the nature of the target ab initio data and the nature of CEs themselves. We develop a method for estimating these errors that does not rely on statistical assumptions about the model or data. We then use these ECI errors to quantify fundamental consequences on the uncertainty of ECIs in CEs built from O/Fe(100) data whose surface and adsorbates have been allowed to relax in a typical manner and from O/Fe(100) data whose surface and adsorbates are fixed in ideal lattice positions. We also quantify the effect of using a different density functional theory exchange–correlation functional, using these ECI errors to assess the significance in any deviations. In both cases, our method is shown to have remarkable utility in the quantification of errors in the ECIs of CEs. While we stick to the lattice gas convention in this work, the method is equally applicable to the Ising convention or, in principle, any linear model of sufficient complexity.

08 HYDROGEN↗
DOE OSTI2021

Isotope ratio-based quantification of carbon assimilation highlights the role of plastidial isoprenoid precursor availability in photosynthesis

Abstract Background We report a method to estimate carbon assimilation based on isotope ratio-mass spectrometry (IRMS) of 13 CO 2 labeled plant tissue. Photosynthetic carbon assimilation is the principal experimental observable which integrates important aspects of primary plant metabolism. It is traditionally measured through gas exchange. Despite its centrality in plant research, gas exchange performs poorly with rosette growth habits typical of Arabidopsis thaliana , mutant lines with limited biomass, and accounts poorly for leaf shading. Results IRMS-based carbon assimilation values from plants labeled at different light intensities were compared to those obtained by gas exchange, and the two methods yielded similar values. Using this method, we observed a strong correlation between 13 C content and labeling time (R 2 = 0.999) for 158 wild-type plants labeled for 6 to 42 min. Plants cultivated under different light regimes showed a linear response with respect to carbon assimilation, varying from 7.38 nmol 13 C mg −1 leaf tissue min −1 at 80 PAR to 19.27 nmol 13 C mg −1 leaf tissue min −1 at 500 PAR. We applied this method to examine the link between inhibition of the 2 C -methyl- d -erythritol-4-phosphate (MEP) pathway and suppression of photosynthesis. A significant decrease in carbon assimilation was observed when metabolic activity in the MEP pathway was compromised by mutation or herbicides targeting the MEP pathway. Mutants affected in MEP pathway genes 1-DEOXY- d -XYLULOSE 5-PHOSPHATE SYNTHASE (DXS) or 1-HYDROXY-2-METHYL-2-(E)-BUTENYL 4-DIPHOSPHATE SYNTHASE (HDS) showed assimilation rates 36% and 61% lower than wild type. Similarly, wild type plants treated with the MEP pathway inhibitors clomazone or fosmidomycin showed reductions of 52% and 43%, respectively, while inhibition of the analogous mevalonic acid pathway, which supplies the same isoprenoid intermediates in the cytosol, did not, suggesting inhibition of photosynthesis was specific to disruption of the MEP pathway. Conclusions This method provides an alternative to gas exchange that offers several advantages: resilience to differences in leaf overlap, measurements based on tissue mass rather than leaf surface area, and compatibility with mutant Arabidopsis lines which are not amenable to gas exchange measurements due to low biomass and limited leaf surface area. It is suitable for screening large numbers of replicates simultaneously as well as post-hoc analysis of previously labeled plant tissue and is complementary to downstream detection of isotopic label in targeted metabolite pools.

2C‑methyl‑d‑erythritol 4‑phosphate pathway↗
DOE OSTI2020

Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging

When layers of van der Waals materials are deposited via exfoliation or viscoelastic stamping, nanobubbles are sometimes created from aggregated trapped fluids. Though they can be considered a nuisance, nanobubbles have attracted scientific interest in their own right owing to their ability to generate large in-plane strain gradients that lead to rich optoelectronic phenomena, especially in the semiconducting transition metal dichalcogenides. Determination of the strain within the nanobubbles, which is crucial to understanding these effects, can be approximated using elasticity theory. However, the Föppl–von Kármán equations that describe strain in a distorted thin plate are highly nonlinear and often necessitate assuming circular symmetry to achieve an analytical solution. Here, we present an easily implemented numerical method to solve for strain tensors of nanobubbles with arbitrary symmetry in 2D crystals. The method only requires topographic information from atomic force microscopy and the Poisson ratio of the 2D material. We verify that this method reproduces the strain for circularly symmetric nanobubbles that have known analytical solutions. Finally, we use the method to reproduce the Grüneisen parameter of the E' mode for 1L-WS2 nanobubbles on template-stripped Au by comparing the derived strain with measured Raman shifts from tip-enhanced Raman spectroscopy, demonstrating the utility of our method for estimating localized strain in 2D crystals.

2D materials↗
NASA NTRS2020

Improved LOLA Elevation Maps for South Pole Landing Sites: Error Estimates and Their Impact on Illumination Conditions

We present new high-resolution topographic models of 4 high-priority lunar south pole landing sites based exclusively on the laser altimetry data acquired by the Lunar Orbiter Laser Altimeter (LOLA) onboard the Lunar Reconnaissance Orbiter. By iteratively adjusting the LOLA tracks to the LOLA-based digital elevation model (LDEM) in a self-consistent fashion, we reduce the orbital geolocation errors by over a factor of 10 such that the new ground track geolocation uncertainty is ~10–20 ​cm horizontally and ~2–4 ​cm vertically over each 16 ​× ​16 km region. These new and improved 5 ​m/pix LDEMs will be useful to constrain higher-resolution topographic models derived from imagery, which are not as well controlled geodetically and which can be hindered by shadows. We developed a method to estimate surface height uncertainty in the new LDEMs, which accounts for the reduced orbital errors and interpolation errors by assuming a fractal behavior for the short-scale topography. The LDEM surface height and slope uncertainties have typical RMS values of ~0.30–0.50 ​m and ~1.5–2.5°, respectively. Finally, we examine how height uncertainties propagate to variations in horizon elevation and thus the predicted illumination conditions at these polar latitudes, and we show how this error characterization can inform landing site studies.

Michael K Barker↗
NASA NTRS1934

The torsional stiffness of thin duralumin shells subjected to large torques

This report gives a simple method of estimating the torsional stiffness of thin shells, such as box beams or stressed-skin wings under large torque loads. A general efficiency chart for shells in torsion is established, based on the assumption that the efficiency of the web sheet in resisting deformation decreases linearly with the average stress. The chart is used to calculate the torsional deflections of eight box beams, a test wing panel, and a complete wing; the results of the calculations are shown in comparison with the test results. The agreement is probably as good as might be expected considering the empirical nature of the method and the well-known dispersion between results of tests on thin sheet-metal structures.

Kuhn, Paul↗
DOE OSTI2023

The PSZ-MCMF catalogue of Planck clusters over the DES region

ABSTRACT We present the first systematic follow-up of Planck Sunyaev–Zeldovich effect (SZE) selected candidates down to signal-to-noise (S/N) of 3 over the 5000 deg2 covered by the Dark Energy Survey. Using the MCMF cluster confirmation algorithm, we identify optical counterparts, determine photometric redshifts, and richnesses and assign a parameter, fcont, that reflects the probability that each SZE-optical pairing represents a random superposition of physically unassociated systems rather than a real cluster. The new PSZ-MCMF cluster catalogue consists of 853 MCMF confirmed clusters and has a purity of 90 per cent. We present the properties of subsamples of the PSZ-MCMF catalogue that have purities ranging from 90 per cent to 97.5 per cent, depending on the adopted fcont threshold. Halo mass estimates M500, redshifts, richnesses, and optical centres are presented for all PSZ-MCMF clusters. The PSZ-MCMF catalogue adds 589 previously unknown Planck identified clusters over the DES footprint and provides redshifts for an additional 50 previously published Planck-selected clusters with S/N>4.5. Using the subsample with spectroscopic redshifts, we demonstrate excellent cluster photo-z performance with an RMS scatter in Δz/(1 + z) of 0.47 per cent. Our MCMF based analysis allows us to infer the contamination fraction of the initial S/N>3 Planck-selected candidate list, which is ∼50 per cent. We present a method of estimating the completeness of the PSZ-MCMF cluster sample. In comparison to the previously published Planck cluster catalogues, this new S/N>3 MCMF confirmed cluster catalogue populates the lower mass regime at all redshifts and includes clusters up to z∼1.3.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2013

Assessment of the Performance of a Dual-Frequency Surface Reference Technique

The high correlation of the rain-free surface cross sections at two frequencies implies that the estimate of differential path integrated attenuation (PIA) caused by precipitation along the radar beam can be obtained to a higher degree of accuracy than the path-attenuation at either frequency. We explore this finding first analytically and then by examining data from the JPL dual-frequency airborne radar using measurements from the TC4 experiment obtained during July-August 2007. Despite this improvement in the accuracy of the differential path attenuation, solving the constrained dual-wavelength radar equations for parameters of the particle size distribution requires not only this quantity but the single-wavelength path attenuation as well. We investigate a simple method of estimating the single-frequency path attenuation from the differential attenuation and compare this with the estimate derived directly from the surface return.

precipitation↗
DOE OSTI2019

Precision measurement of relative permittivity of aluminum oxide for a high power resonant waveguide window with low return loss

An iterative method of estimating permittivity and window thickness with high precision is developed for half wavelength resonant waveguide windows for use in a lower hybrid launcher for DIII-D. The high Q factor of half-wavelength windows results in extreme sensitivity of return loss on small deviations in permittivity. Permittivity and loss tangent measurements of Morgan AL-995 99.5% aluminum oxide ceramic using a waveguide resonant cavity per ASTM D2520-13 determine variation of permittivity with frequency. Measurement of window resonant frequency in conjunction with the slope of permittivity from waveguide cavity measurements determine required thickness of a resonant window within 5 MHz of the desired resonant frequency. Methods to improve measurement accuracy of resonant peaks on a vector network analyzer are discussed. A sensitivity study to dimensional variations in window or sample rod geometry, and shift in resonant frequency due to RF heating of the window material is conducted.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, for example, the computational screening of thousands of microporous structures to assess their performance for the adsorption of polar molecules. Recently, different variants of the original Qeq scheme were proposed to improve the quality of the computed point charges. One focus of this research was to improve the gas adsorption predictions in metal-organic frameworks (MOFs), for which many different structures are available. In this work, we review the evolution of the method from the original Qeq scheme, understanding the role of the different modifications on the final output. We evaluated the result of combining different protocols and set of parameters, by comparing the Qeq charges with high quality DFT-derived DDEC charges for 2338 MOF structures. We focused on the systematic errors that are attributable to specific atom types to quantify the final precision that one can expect from Qeq methods in the context of gas adsorption where the electrostatic potential plays a significant role, namely, CO 2 and H 2 S adsorption. In conclusion, both the type of algorithm and the input parameters have a large impact on the resulting charges, and we draw some guidelines to help the user to choose the proper combination of the two for obtaining a meaningful set of charges. We show that, considering this set of MOFs, the accuracy of the original Qeq scheme is often still comparable with the most recent variants, even if it clearly fails in the presence of certain atom types, such as alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The Diurnal Dynamics of Gross Primary Productivity Using Observations From the Advanced Baseline Imager on the Geostationary Operational Environmental Satellite‐R Series at an Oak Savanna Ecosystem

Gross primary productivity (GPP) is the largest flux in the global carbon cycle and satellite-based GPP estimates have long been used to study the trends and interannual variability of GPP. With recent updates to geostationary satellites, we can now explore the diurnal variability of GPP at a comparable spatial resolution to polar-orbiting satellites and at temporal frequencies comparable to eddy covariance (EC) tower sites. We used observations from the Advanced Baseline Imager on the Geostationary Operational Environmental Satellite-R series (GOES-R) to test the ability of subdaily satellite data to capture the shifts in the diurnal course of GPP at an oak savanna EC site in California, USA that is subject to seasonal soil moisture declines. We compared three methods to estimate GPP: (a) a light-use efficiency model, (b) a linear relationship between the product of near-infrared reflectance of vegetation and photosynthetically active radiation (LIN-NIR v P) and EC tower GPP, and (c) a light response curve (LRC-NIR v P) between NIR v P and EC GPP. The LRC-NIR v P achieved the lowest mean absolute error for winter (2 µmol CO 2 m –2 s –1 ), spring (2.51 µmol CO 2 m –2 s –1 ), summer (1.43 µmol CO 2 m –2 s –1 ), and fall (1.35 µmol CO 2 m –2 s –1 ). The ecosystem experienced the largest shift in daily peak GPP in relation to the peak of incoming solar radiation toward the morning hours during the dry summers. The LRC-NIRvP and the light-use efficiency model were in agreement with these patterns of a shift in peak daily GPP toward the morning hours during summer. Our results can help develop diurnal estimates of GPP from geostationary satellites that are sensitive to fluctuating environmental conditions during the day.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1939

The Effects of Some Surface Irregularities on Wing Drag

The N.A.C.A. has conducted tests to provide more complete data than were previously available for estimating the effects of common surface irregularities on wing drag. The irregularities investigated included: brazier-head and countersunk rivets, spot welds, several types of sheet-metal joints, and surface roughness. Tests were also conducted to determine the over-all effect of manufacturing irregularities incidental to riveted aluminum alloy and to spot-welded stainless-steel construction. The tests were made in the 8-foot high speed wind tunnel at Reynolds Numbers up to 18,000,000. The results show that any of the surface irregularities investigated may increase wing drag enough to have important adverse effects on high-speed performance and economy. A method of estimating increases in wing drag caused by brazier-head rivets and lapped joints under conditions outside the range of the tests is suggested. Estimated drag increases due to rivets and lapped joints under conditions outside the range of the tests is suggested. Estimated drag increases due to rivets and lapped joints on a wing of 20-foot chord flying at 250 miles per hour are shown.

Drag, Manley↗
NASA NTRS2016

Characterizing Epistemic Uncertainty for Launch Vehicle Designs

NASA Probabilistic Risk Assessment (PRA) has the task of estimating the aleatory (randomness) and epistemic (lack of knowledge) uncertainty of launch vehicle loss of mission and crew risk, and communicating the results. Launch vehicles are complex engineered systems designed with sophisticated subsystems that are built to work together to accomplish mission success. Some of these systems or subsystems are in the form of heritage equipment, while some have never been previously launched. For these cases, characterizing the epistemic uncertainty is of foremost importance, and it is anticipated that the epistemic uncertainty of a modified launch vehicle design versus a design of well understood heritage equipment would be greater. For reasons that will be discussed, standard uncertainty propagation methods using Monte Carlo simulation produce counter intuitive results, and significantly underestimate epistemic uncertainty for launch vehicle models. Furthermore, standard PRA methods, such as Uncertainty-Importance analyses used to identify components that are significant contributors to uncertainty, are rendered obsolete, since sensitivity to uncertainty changes are not reflected in propagation of uncertainty using Monte Carlo methods. This paper provides a basis of the uncertainty underestimation for complex systems and especially, due to nuances of launch vehicle logic, for launch vehicles. It then suggests several alternative methods for estimating uncertainty and provides examples of estimation results. Lastly, the paper describes how to implement an Uncertainty-Importance analysis using one alternative approach, describes the results, and suggests ways to reduce epistemic uncertainty by focusing on additional data or testing of selected components.

Novack, Steven D.↗
NASA NTRS2016

Characterizing Epistemic Uncertainty for Launch Vehicle Designs

NASA Probabilistic Risk Assessment (PRA) has the task of estimating the aleatory (randomness) and epistemic (lack of knowledge) uncertainty of launch vehicle loss of mission and crew risk and communicating the results. Launch vehicles are complex engineered systems designed with sophisticated subsystems that are built to work together to accomplish mission success. Some of these systems or subsystems are in the form of heritage equipment, while some have never been previously launched. For these cases, characterizing the epistemic uncertainty is of foremost importance, and it is anticipated that the epistemic uncertainty of a modified launch vehicle design versus a design of well understood heritage equipment would be greater. For reasons that will be discussed, standard uncertainty propagation methods using Monte Carlo simulation produce counter intuitive results and significantly underestimate epistemic uncertainty for launch vehicle models. Furthermore, standard PRA methods such as Uncertainty-Importance analyses used to identify components that are significant contributors to uncertainty are rendered obsolete since sensitivity to uncertainty changes are not reflected in propagation of uncertainty using Monte Carlo methods.This paper provides a basis of the uncertainty underestimation for complex systems and especially, due to nuances of launch vehicle logic, for launch vehicles. It then suggests several alternative methods for estimating uncertainty and provides examples of estimation results. Lastly, the paper shows how to implement an Uncertainty-Importance analysis using one alternative approach, describes the results, and suggests ways to reduce epistemic uncertainty by focusing on additional data or testing of selected components.

Novack, Steven D.↗