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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

An Algorithm to Generate Deep-Layer Temperatures from Microwave Satellite Observations for the Purpose of Monitoring Climate Change

An algorithm for generating deep-layer mean temperatures from satellite-observed microwave observations is presented. Unlike traditional temperature retrieval methods, this algorithm does not require a first guess temperature of the ambient atmosphere. By eliminating the first guess a potentially systematic source of error has been removed. The algorithm is expected to yield long-term records that are suitable for detecting small changes in climate. The atmospheric contribution to the deep-layer mean temperature is given by the averaging kernel. The algorithm computes the coefficients that will best approximate a desired averaging kernel from a linear combination of the satellite radiometer's weighting functions. The coefficients are then applied to the measurements to yield the deep-layer mean temperature. Three constraints were used in deriving the algorithm: (1) the sum of the coefficients must be one, (2) the noise of the product is minimized, and (3) the shape of the approximated averaging kernel is well-behaved. Note that a trade-off between constraints 2 and 3 is unavoidable. The algorithm can also be used to combine measurements from a future sensor (i.e., the 20-channel Advanced Microwave Sounding Unit (AMSU)) to yield the same averaging kernel as that based on an earlier sensor (i.e., the 4-channel Microwave Sounding Unit (MSU)). This will allow a time series of deep-layer mean temperatures based on MSU measurements to be continued with AMSU measurements. The AMSU is expected to replace the MSU in 1996.

Goldberg, Mitchell D.↗
DOE OSTI2020

Capturing multireference excited states by constrained-density-functional theory

The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground state for a higher computational cost. In this work, we present a mean-field method that extends the previously proposed excited constrained-density-functional theory (XCDFT) from single Slater determinants to ensemble one-body reduced density matrices for computing low-lying excited states. The method still retains an associated computational complexity comparable to a semilocal density functional theory (DFT) calculation while at the same time it is capable of approaching states with multireference character. Further, we benchmark the quality of this method on well-established test sets, finding good descriptions of the electronic structure of multireference states and maintaining an overall accuracy for the predicted excitation energies comparable to semilocal time-dependent DFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Report on Aging and Irradiation Theoretical Model Development for Alloy 690 in Grizzly

This report describes the current efforts to implement a model to predict the engineering scale behavior of irradiated and aged Ni 2 Cr model alloy and Alloy 690 into the Grizzly software. Grizzly is a multiphysics simulation code under development at Idaho National Laboratory to simulate aging mechanisms and their effects on the integrity of critical LWR components. Engineering scale behavior of materials are strongly impacted by the underlying microstructure: the distribution and interaction of dislocations and defects within the individual grains dictates how the material will respond to loading. The evolution of these dislocations and defects determines how the engineering scale material will perform under different loading and environmental conditions. Mesoscale models can function as a bridge to connect microstructure evolution models to engineering models of the ductile-brittle transition temperature (DBTT) curve and fracture. The toughness of a material, which governs the engineering scale fracture behavior, is a function of both elastic deformation and plastic deformation. While the yield stress measurements capture the elastic contribution to a material’s toughness, information about the dislocation movement is required to understand the plastic component of toughness. Crystal plasticity models predict dislocation density evolution and thereby connect microstructure evolution to engineering scale behavior predictions. These models calculate the plastic strain within a metal as a function of dislocations and other crystal defects, including precipitates and interstitial loops, among others, by tracking dislocation movement and the interaction of these dislocations with the crystal defects. Within NiCr alloys, long-range ordered (LRO) precipitates form under aging conditions. These precipitates act as barriers to dislocation motion and are either sheared by dislocations or pin dislocations. Additional defects, such as stacking fault tetrahedra (SFTs) from irradiation damage, also impede dislocation motion in these alloys. A crystal plasticity mode for Ni 2 Cr model alloy and Alloy 690 is being currently implemented in the Grizzly code at INL. This report includes a description of the theoretical models incorporated into the Grizzly crystal plasticity code. These theoretical models include mechanisms for dislocation glade and twinning as well as dislocation-defect interaction relationship for both LRO precipitates and SFTs. We have selected these dislocation models based on the deformation mechanisms observed in experimental micropillar compression tests conducted on the Ni 2 Cr model alloy. The models are then extended to Alloy 690 with ongoing parameter fitting.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Combustion of solid carbon rods in zero and normal gravity

In order to investigate the mechanism of carbon combustion and to assess the importance of gravitational induced convection on the process, zero and normal gravity experiments were conducted in which spectroscopic carbon rods were resistance ignitied and burned in dry oxygen environments. In the zero-gravity drop tower tests, a blue flame surrounded the rod, showing that a gas phase reaction in which carbon monoxide was oxidized to carbon dioxide was taking place. The ratio of flame diameter to rod diameter was obtained as a function of time. It was found that this ratio was inversely proportional to both the oxygen pressure and the rod diameter. In the normal gravity tests, direct mass spectrometric sampling was used to measure gas phase concentrations. The gas sampling probe was positioned near the circumference of a horizontally mounted 0.615 cm diameter carbon rod, either at the top or at angles of 45 deg to 90 deg from the top, and yielded concentration profiles of CO2, CO, and O2 as a function of distance from the surface. The mechanism controlling the combustion process was found to change from chemical process control at the 90 deg and 45 deg probe positions to mass transfer control at the 0 deg probe position at the top of the rod. Under the experimental conditions used, carbon combustion was characterized by two surface reactions, 2C + O2 yields 2CO and CO2 + C yields 2CO, and a gas phase reaction, 2CO + O2 yields 2CO2.

Spuckler, C. M.↗
NASA NTRS1984

Thermal shock in a circumferentially cracked hollow cylinder with cladding

An theoretical analysis is presented which demonstrates the effect of cladding on the thermal resistance of a circumferentially cracked hollow cylinder. The cladding is assumed to be bonded to the inner wall of the hollow cylinder. The axisymmetric circumferential crack may be either embedded in the cylinder wall or may be an edge crack which passes through the clad and opens into the inner wall of the hollow cylinder. The problem is formulated mathematically and a solution is found which is in the form of a single integral equation. The integral equation is solved numerically and yields estimates of transient temperature distributions, thermal stresses in the uncracked cylinder, and stress intensity factors as a function of time for various cladding thickness to cylinder wall thickness ratios. It is shown that yielding of the clad under certain conditions can result in a reduction in the magnitude of the stress intensity factor for the crack tip in the elastic base material.

Nied, H. F.↗
DOE OSTI2017

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2016

Simple Test Functions in Meshless Local Petrov-Galerkin Methods

Two meshless local Petrov-Galerkin (MLPG) methods based on two different trial functions but that use a simple linear test function were developed for beam and column problems. These methods used generalized moving least squares (GMLS) and radial basis (RB) interpolation functions as trial functions. These two methods were tested on various patch test problems. Both methods passed the patch tests successfully. Then the methods were applied to various beam vibration problems and problems involving Euler and Beck's columns. Both methods yielded accurate solutions for all problems studied. The simple linear test function offers considerable savings in computing efforts as the domain integrals involved in the weak form are avoided. The two methods based on this simple linear test function method produced accurate results for frequencies and buckling loads. Of the two methods studied, the method with radial basis trial functions is very attractive as the method is simple, accurate, and robust.

Raju, Ivatury S.↗
DOE OSTI2017

Exciting H 2 Molecules for Graphene Functionalization

Hydrogen functionalization of graphene by exposure to vibrationally excited H 2 molecules is investigated by combined scanning tunneling microscopy, high-resolution electron energy loss spectroscopy, X-ray photoelectron spectroscopy measurements, and density functional theory calculations. The measurements reveal that vibrationally excited H 2 molecules dissociatively adsorb on graphene on Ir(111) resulting in nanopatterned hydrogen functionalization structures. Calculations demonstrate that the presence of the Ir surface below the graphene lowers the H 2 dissociative adsorption barrier and allows for the adsorption reaction at energies well below the dissociation threshold of the H–H bond. The first reacting H 2 molecule must contain considerable vibrational energy to overcome the dissociative adsorption barrier. However, this initial adsorption further activates the surface resulting in reduced barriers for dissociative adsorption of subsequent H 2 molecules. This enables functionalization by H 2 molecules with lower vibrational energy, yielding an avalanche effect for the hydrogenation reaction. These results provide an example of a catalytically active graphene-coated surface and additionally set the stage for a re-interpretation of previous experimental work involving elevated H 2 background gas pressures in the presence of hot filaments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Assembly and analysis of fragmentation data for liquid propellant vessels

Fragmentation data was assembled and analyzed for exploding liquid propellant vessels. These data were to be retrieved from reports of tests and accidents, including measurements or estimates of blast yield, etc. A significant amount of data was retrieved from a series of tests conducted for measurement of blast and fireball effects of liquid propellant explosions (Project PYRO), a few well-documented accident reports, and a series of tests to determine auto-ignition properties of mixing liquid propellants. The data were reduced and fitted to various statistical functions. Comparisons were made with methods of prediction for blast yield, initial fragment velocities, and fragment range. Reasonably good correlation was achieved. Methods presented in the report allow prediction of fragment patterns, given type and quantity of propellant, type of accident, and time of propellant mixing.

Baker, W. E.↗
DOE OSTI2017

Statistical measures of Planck scale signal correlations in interferometers

Here, a model-independent statistical framework is presented to interpret data from systems where the mean time derivative of positional cross correlation between world lines, a measure of spreading in a quantum geometrical wave function, is measured with a precision smaller than the Planck time. The framework provides a general way to constrain possible departures from perfect independence of classical world lines, associated with Planck scale bounds on positional information. A parametrized candidate set of possible correlation functions is shown to be consistent with the known causal structure of the classical geometry measured by an apparatus, and the holographic scaling of information suggested by gravity. Frequency-domain power spectra are derived that can be compared with interferometer data. As a result, simple projections of sensitivity for specific experimental set-ups suggests that measurements will directly yield constraints on a universal time derivative of the correlation function, and thereby confirm or rule out a class of Planck scale departures from classical geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Explosive Yield Estimation Using Regional Seismic Moment Tensors

Here, we use the Pasyanos and Chiang (2022) data set to calculate the seismic moment M 0 for each explosion and use the measured explosive yield W to validate the W~M 0 relationship in Denny and Johnson (1991; hereafter, DJ91). The M 0 is corrected by transforming to a potency tensor and applying more appropriate near-source geophysical parameter values in the moment estimate. The mean residual between observed and predicted yield is near zero; however, the standard deviation of the residuals results in an F-value (a 95% confidence factor) of about 5. We re-estimate the coefficients in the DJ91 model and find similar values and only a slight improvement in the F-value. Next, we embark on a similar model selection process as DJ91, allowing for non-cube-root yield scaling and other plausible near-source elastic moduli. As was found by DJ91, the yield dependence is not significantly different from unity, and a cube root assumption is valid. Therefore, we yield scale the seismic moment and test the significance of all plausible explanatory variables. Isotropic moment performs better in the response variable than total moment. The preference for isotropic moment could be due to its relationship to volume change, which would be more directly affected by explosive yield. Surprisingly, we find that the overburden pressure, which is a function of depth, is not a significant parameter in the model. We hypothesize that this is due to the competing depth effects on source asymmetry and the incorporation of depth in the Green’s functions used to calculate the seismic moment tensors. Importantly, this emphasizes that only seismic moment tensor-derived moments should be used in these models. After removing insignificant model parameters, we are left with a simple model to predict explosive yield $\widehat{W}$ in kt from isotropic moment M I in N·m, $\widehat{W}$=κ –1.4132 10 0.035626GP M I , in which κ and GP are the near-source bulk modulus and gas porosity in Pa and %, respectively. The F-value for this model is approximately 3.

58 GEOSCIENCES↗
DOE OSTI2017

Characteristics of Solar Energetic Ions as a Function of Longitude

Since the 2006 launch of STEREO , multi-spacecraft studies have yielded several surprising results regarding the spread of solar energetic particles (SEPs) within the inner heliosphere. We have investigated the role of energy and ridigity, using ACE and STEREO 10 MeV n{sup −1} oxygen data to identify 41 large SEP events observed by two or three spacecraft. We calculated fluence spectra from ∼0.1 to >10 MeV n{sup −1} for H, He, O, and Fe for each event at the observing spacecraft (including SOHO and GOES ). The particle fluences at 0.3, 1, and 10 MeV n{sup −1} were examined as a function of the distance between the associated solar flare longitude and the spacecraft magnetic footpoints at the Sun to determine the longitudinal spread of particles and study how the distribution centers and widths depend on energy and charge-to-mass (Q/M) for the first time. On average, the three-spacecraft event distributions were centered at 22 ± 4° west of the flare site and were 43 ± 1° wide, though there was substantial variability, while the fit to the aggregate of the two-spacecraft event fluences yielded significantly wider distributions at 0.3 and 1 MeV n{sup −1}. The widths derived from both the three- and two-spacecraft events show an energy dependence with distributions narrowing with increasing energy, consistent with lower energy ions experiencing more field line co-rotation, or being accelerated over a larger portion of the CME-driven shock or for longer times as the shock expands. Surprisingly, no clear evidence was found for a Q/M dependence to the widths or centers suggesting that rigidity-related processes are not the dominant means of spreading particles in longitude.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

CYP76BK1 orthologs catalyze furan and lactone ring formation in clerodane diterpenoids across the mint family

The Lamiaceae (mint family) is the largest known source of furanoclerodanes, a subset of clerodane diterpenoids with broad bioactivities including insect antifeedant properties. The Ajugoideae subfamily, in particular, accumulates significant numbers of structurally related furanoclerodanes. The biosynthetic capacity for formation of these diterpenoids is retained across most Lamiaceae subfamilies, including the early-diverging Callicarpoideae which forms a sister clade to the rest of Lamiaceae. VacCYP76BK1, a cytochrome P450 monooxygenase from Vitex agnus-castus, was previously found to catalyze the formation of the proposed precursor to furan and lactone-containing labdane diterpenoids. Through transcriptome-guided pathway exploration, we identified orthologs of VacCYP76BK1 in Ajuga reptans and Callicarpa americana. Functional characterization demonstrated that both could catalyze the oxidative cyclization of clerodane backbones to yield a furan ring. Subsequent investigation revealed a total of 10 CYP76BK1 orthologs across six Lamiaceae subfamilies. Through analysis of available chromosome-scale genomes, we identified four CYP76BK1 members as syntelogs within a conserved syntenic block across divergent subfamilies. This suggests an evolutionary lineage that predates the speciation of the Lamiaceae. Functional characterization of the CYP76BK1 orthologs affirmed conservation of function, as all catalyzed furan ring formation. Additionally, some orthologs yielded two novel lactone ring moieties. The presence of the CYP76BK1 orthologs across Lamiaceae subfamilies closely overlaps with the distribution of reported furanoclerodanes. Together, the activities and distribution of the CYP76BK1 orthologs identified here support their central role in furanoclerodane biosynthesis within the Lamiaceae family. Our findings lay the groundwork for biotechnological applications to harness the economic potential of this promising class of compounds.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Discontinuous Galerkin and Related Methods for ODE

A defining feature of the discontinuous Galerkin (DG) method for ODE is that the piecewise polynomial solution can have a jump discontinuity at the beginning of each step. Starting from the standard integral formulation, the DG method is derived here in differential form. The key ingredient is a polynomial called the correction function, which helps ‘correct’ the discontinuous solution by approximating the jump and yields a continuous one. Under the right Radau quadrature, this continuous solution is identical to the solutions by the right Radau collocation and the continuous Galerkin (CG) methods. Next, the correction function facilitates the construction of the associated implicit Runge-Kutta schemes (IRK-DG). Different quadratures for DG result in different IRK-DG methods: left Radau quadrature in Radau IA, right Radau quadrature in Radau IIA or right Radau collocation, and Gauss quadrature in a method called DG-Gauss. The construction of IRK-DG clarifies the meaning and facilitates the proofs of various 𝐵(𝑝), 𝐶(𝜂), and 𝐷(𝜁) conditions for accuracy. The two consequences of these conditions are that all 𝑠-stage IRK-DG methods are accurate to order 2𝑠 − 1, and the IRK-DG methods of Radau type are unique. Numerical examples showing the behavior of the DG solutions are provided. In all, the correction function plays a key role and helps establish the relations among the DG, IRK-DG, collocation, and CG schemes.

numerical methods↗
NASA NTRSDate not supplied

Discontinuous Galerkin and Related Methods for ODE

Starting from the standard integral formulation, the DG method is derived here in differential form. The key ingredient is a polynomial called the correction function, which helps ‘correct’ the discontinuous solution by approximating the jump and yields a continuous one. Under the right Radau quadrature, this continuous solution is identical to the solutions by the right Radau collocation and the continuous Galerkin (CG) methods. Next, the correction function facilitates the construction of the associated implicit Runge-Kutta schemes (IRK-DG). Different quadratures for DG result in different IRK-DG methods: left Radau quadrature in Radau IA, right Radau quadrature in Radau IIA or right Radau collocation, and Gauss quadrature in a method called DG-Gauss. The construction of IRK-DG clarifies the meaning and facilitates the proofs of various 𝐵(𝑝), 𝐶(𝜂), and 𝐷(𝜁) conditions for accuracy. The two consequences of these conditions are that all 𝑠-stage IRK-DG methods are accurate to order 2𝑠− 1, and the IRK-DG methods of Radau type are unique. Numerical examples showing the behavior of the DG solutions are provided. In all, the correction function plays a key role and helps establish the relations among the DG, IRK DG, collocation, and CG methods.

Numerical Methods for Ordinary Differential Equati↗
NASA NTRS1994

An Ab Initio Study of CuCO

Modified coupled-pair functional (MCPF) calculations and coupled cluster singles and doubles calculations, which include a perturbational estimate of the connected triples [CCSD(T)], yield a bent structure for CuCO, thus, supporting the prediction of a nonlinear structure based on density functional (DF) calculations. Our best estimate for the binding energy is 4.9 +/- 1.4 kcal/mol; this is in better agreement with experiment (6.0 +/- 1.2 kcal/mol) than the DF approach which yields a value (19.6 kcal/mol) significantly larger than experiment.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2017

Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data

Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the underlying electronic density functionals. This shortcoming is often addressed by added empirical corrections and/or increasing the simulation temperature. We present here a maximum-entropy approach to directly incorporate limited experimental data via a minimal bias. Biased AIMD simulations of water and an excess proton in water are shown to give significantly improved properties both for observables which were biased to match experimental data and for unbiased observables. Here, this approach also yields new physical insight into inaccuracies in the underlying density functional theory as utilized in the unbiased AIMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Optical and radio variability in blazars

An analysis is presented of the optical (0.44 micron) and radio flux density variations (4.8, 8.0, and 14.5 GHz) of the five best observed variable AGN, of which three are BL Lac objects and two are optically violent variable (OVV) quasars. For each object the nature of the variability at individual wavelengths is determined by using a structure function analysis and the autocorrelation function as calculated from the discrete correlation technique. Both techniques yield similar results, showing that the optical variations are similar for all objects and are a combination of flicker and shot noise. The radio variability is distinct, being described by shot noise (less variation at short times), with the two OVVs exhibiting the most extreme behavior. The time lag between the variations at the three radio frequencies and the optical flux is studied with the discrete cross-correlation function and the mean variance methods. It is concluded that the optical and radio emitting regions are physically related, exist on distinct time scales, and excite their synchrotron emitting plasmas differently.

Hufnagel, Beth R.↗