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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Application of unsteady aerodynamic methods for transonic aeroelastic analysis

Aerodynamic methods for aeroelastic analysis are applied to various flow problems. These methods include those that solve the three dimensional transonic small disturbance (TSD) potential equation, the two dimensional (2-D) full potential (FP) equation, and the 2-D thin layer Navier-Stokes equations. Flutter analysis performed using TSD aerodynamics show that such methods can be used to analyze some aeroelastic phenomena. For thicker bodies and larger amplitude motions, a nonisentropic FP method is presented. The unsteady FP equation is modified to model the entropy jumps across shock waves. The conservative form of the modified equation is solved in generalized coordinates using an implicit, approximate factorization method. Pressures calculated on the NLR 7301 and NACA 64A010A airfoils using the nonisentropic FP method are presented. It is shown that modeling shock generated entropy extends the range of validity of the FP method. A Navier-Stokes code is correlated with pressures measured on a supercritical airfoil at transonic speeds. When corrections are made for wind tunnel wall effects, the calculations correlate well with the measured data.

Whitlow, Woodrow, Jr.↗
DOE OSTI2013

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Design of experiments to spectroscopically characterize radiation flow in stochastic media

Precise characterization of experimental radiation flow is required to validate the high energy density physics models, numerical methods, and codes that are used to simulate radiation-hydrodynamics phenomena such as thermal radiation transport in stochastic media. The Cassio code is used to simulate thermal radiation flow through inhomogeneous, stochastic-media-foam configurations containing optically thick clumps dispersed within an optically thin background aerogel. Cassio can model small inhomogeneous problems directly, but most problems require approximations to meet computer limitations on run-times and memory usage. Various examples of these approximations are methods that produce, in one calculation, an ensemble-averaged solution and associated standard deviation; reduced spatial dimensionality with approximate geometries; and full material homogenization with no geometric detail. Cassio simulations are used to design experiments at the OMEGA-60 Laser Facility that can measure the radiation flow using the spatially resolved COAX absorption spectroscopy diagnostic. The experimental platforms flow radiation through foam targets ranging from a background-only aerogel, to a single configuration of a specified stochastic medium, to a fully homogenized foam of the background and clump materials. Under constant total clump mass, larger clumps (here, larger than 10 μm diameter) will mix more slowly with the background such that the bulk radiation flow is faster than it would be in a fully homogenized material. The COAX platform can be used to infer temperature and density profiles in both the background material and clumps, simultaneously, and therefore to differentiate radiation flow in a range of stochastic and homogeneous media.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

An adaptive tau-leaping method for stochastic simulations of reaction-diffusion systems

Stochastic modelling is critical for studying many biochemical processes in a cell, in particular when some reacting species have low population numbers. For many such cellular processes the spatial distribution of the molecular species plays a key role. The evolution of spatially heterogeneous biochemical systems with some species in low amounts is accurately described by the mesoscopic model of the Reaction-Diffusion Master Equation. The Inhomogeneous Stochastic Simulation Algorithm provides an exact strategy to numerically solve this model, but it is computationally very expensive on realistic applications. We propose a novel adaptive time-stepping scheme for the tau-leaping method for approximating the solution of the Reaction-Diffusion Master Equation. This technique combines effective strategies for variable time-stepping with path preservation to reduce the computational cost, while maintaining the desired accuracy. The numerical tests on various examples arising in applications show the improved efficiency achieved by the new adaptive method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The arbitrary order mixed mimetic finite difference method for the diffusion equation

Here, we propose an arbitrary-order accurate mimetic finite difference (MFD) method for the approximation of diffusion problems in mixed form on unstructured polygonal and polyhedral meshes. As usual in the mimetic numerical technology, the method satisfies local consistency and stability conditions, which determines the accuracy and the well-posedness of the resulting approximation. The method also requires the definition of a high-order discrete divergence operator that is the discrete analog of the divergence operator and is acting on the degrees of freedom. The new family of mimetic methods is proved theoretically to be convergent and optimal error estimates for flux and scalar variable are derived from the convergence analysis. A numerical experiment confirms the high-order accuracy of the method in solving diffusion problems with variable diffusion tensor. It is worth mentioning that the approximation of the scalar variable presents a superconvergence effect.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Rapid iterative reanalysis for automated design

A method for iterative reanalysis in automated structural design is presented for a finite-element analysis using the direct stiffness approach. A basic feature of the method is that the generalized stiffness and inertia matrices are expressed as functions of structural design parameters, and these generalized matrices are expanded in Taylor series about the initial design. Only the linear terms are retained in the expansions. The method is approximate because it uses static condensation, modal reduction, and the linear Taylor series expansions. The exact linear representation of the expansions of the generalized matrices is also described and a basis for the present method is established. Results of applications of the present method to the recalculation of the natural frequencies of two simple platelike structural models are presented and compared with results obtained by using a commonly applied analysis procedure used as a reference. In general, the results are in good agreement. A comparison of the computer times required for the use of the present method and the reference method indicated that the present method required substantially less time for reanalysis. Although the results presented are for relatively small-order problems, the present method will become more efficient relative to the reference method as the problem size increases. An extension of the present method to static reanalysis is described, ana a basis for unifying the static and dynamic reanalysis procedures is presented.

Bhatia, K. G.↗
NASA NTRS1978

On approximating hereditary dynamics by systems of ordinary differential equations

The paper deals with methods of obtaining approximate solutions to linear retarded functional differential equations (hereditary systems). The basic notion is to project the infinite dimensional space of initial functions for the hereditary system onto a finite dimensional subspace. Within this framework, two particular schemes are discussed. The first uses well-known piecewise constant approximations, while the second is a new method based on piecewise linear approximating functions. Numerical results are given.

Cliff, E. M.↗
DOE OSTI2018

Light Scattering by Small Multilayer Particles: A Generalized Separation of Variables Method

A Rayleigh approximation is constructed for light scattering by small multilayer axisymmetric particles, in which their polarizability is determined by the generalized separation of variables method (SVM). In this method, scalar potentials, the gradients of which yield the electric-field strengths, are represented as expansions in spherical harmonics of the Laplace equation. Unknown coefficients of expansions are determined from the boundary conditions, which are reduced to infinite systems of linear algebraic equations (ISLAEs), since the separation of variables is incomplete. The T matrix of the electrostatic problem, principal element T{sub 11} of which is proportional to the particle polarizability, is determined. The necessary condition for the ISLAEs solvability for the SVM coincides with the condition of the correct application of the extended boundary conditions method (EBCM). However, numerical calculations in which finite-dimensional (i.e., reduced) systems are solved, yield different results in ranges of variation of parameters that are close to the boundary of the range of applicability. An analysis of the numerical calculations of the scattering and absorption cross sections for two-layer confocal spheroids, an exact solution for which can be obtained using spheroidal harmonics, shows that the SVM is preferable to the EBCM. It turned out that the proposed method yields workable results in a wider range of variation of parameters. Even outside the range of applicability, in which it should be regarded as a certain approximate solution, its use in a number of cases is quite acceptable. Additional calculations for three-layer nonconfocal spheroids, as well as for three-layer similar pseudospheroids and Pascal’s snails, which can be obtained from spheroids as a result of the inversion with respect to the coordinate origin and one of the foci, respectively, confirm these inferences. We note that, for certain values of the parameters, the shapes of the latter particles are nonconvex.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Ballistic-diffusive approximation for the thermal dynamics of metallic nanoparticles in nanocomposite materials

Based on ballistic-diffusive approximation, a method is presented to model heat transfer in nanocomposites containing metal nanoparticles. This method provides analytical expression for the temperature dynamics of metallic nanoparticles embedded in a dielectric medium. In this study, nanoparticles are considered as spherical shells, so that Boltzmann equation is solved using ballistic-diffusive approximation to calculate the electron and lattice thermal dynamics in gold nanoparticles, while thermal exchange between the particles is taken into account. The model was used to investigate the influence of particle size and metal concentration of the medium on the electron and lattice thermal dynamics. It is shown that these two parameters are crucial in determining the nanocomposite thermal behavior. Our results showed that the heat transfer rate from nanoparticles to the matrix decreases as the nanoparticle size increases. On the other hand, increasing the metal concentration of the medium can also decrease the heat transfer rate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Synthesis and Characterization of Tris-chelate Complexes for Understanding f -Orbital Bonding in Later Actinides

An isostructural family of f-element compounds (Ce, Nd, Sm, Gd; Am, Bk, Cf) of the redox-active dioxophenoxazine ligand (DOPOq; DOPO = 2,4,6,8-tetra-tert-butyl-1-oxo-1H-phenoxazin-9-olate) was prepared. This family, of the form M(DOPOq)3, represents the first nonaqueous isostructural series, including the later actinides berkelium and californium. The lanthanide derivatives were fully characterized using 1H NMR spectroscopy and SQUID magnetometry, while all species were structurally characterized by X-ray crystallography and electronic absorption spectroscopy. In order to probe the electronic structure of this new family, CASSCF calculations were performed and revealed these systems to be largely ionic in contrast to previous studies, where berkelium and californium typically have a small degree of covalent character. To validate the zeroth order regular approximation (ZORA) method, the same CASSCF analysis using experimental structures versus UDFT-ZORA optimized structures does not exhibit sizable changes in bonding patterns. This shows that UDFT-ZORA combined with CASSCF could be a useful first approximation to predict and investigate the structure and electronic properties of actinides and lanthanides that are difficult to synthesize or characterize.

Chemistry↗
DOE OSTI2025

Backpropagation-based learning with local derivative approximation and memory replay in biologically plausible neural systems

When learning, the brain modifies individual synaptic connections to reach a desired behavior. Animal and human brains have been shown to be incredibly capable of learning complex and varied functions across a wide variety of tasks. In recent years, artificial neural networks, inspired by human and animal brains, have shown great capabilities in learning a wide variety of difficult tasks. However, artificial neural networks primarily teach themselves through the use of backpropagation, a learning method which has no clear analogue within the brain. Additionally, Artificial Neural Networks primarily use continuous activation functions, which differ significantly from the spiking neuronal behavior present in the brain. In this paper, we discuss and demonstrate a biologically plausible learning method that approximates backpropagation through two techniques on Spiking Neural Networks. First, we show that the local temporal derivatives that are necessary for backpropagation can be approximately recovered through reconstruction using spike timings. Second, we show that through learning during a sleep phase, inspired by neuroscience research into memory replay, the localized parallel feedback path can learn to approximate the derivative through the forward path weight matrix, thus solving the weight transport problem. Lastly, we demonstrate that the combination of these two methods can approach or exceed the accuracy of backpropagation-based methods for a variety of neuromorphic vision tasks while maintaining biological plausibility.

42 ENGINEERING↗
DOE OSTI2025

Compactly‐Supported Nonstationary Kernels for Computing Exact Gaussian Processes on Big Data

The Gaussian process (GP) is a widely used method for analyzing large-scale data sets, including spatio-temporal measurements of nonlinear processes that are now commonplace in the environmental sciences. Traditional implementations of GPs involve stationary kernels (also termed covariance functions) that limit their flexibility, and exact methods for inference that prevent application to data sets with more than about 10,000 points. Modern approaches to address stationarity assumptions generally fail to accommodate large data sets, while all attempts to address scalability focus on approximating the Gaussian likelihood, which can involve subjectivity and lead to inaccuracies. In this work, we explicitly derive an alternative kernel that can discover and encode both sparsity and nonstationarity. We embed the kernel within a fully Bayesian GP model and leverage high-performance computing resources to enable the analysis of massive data sets. We demonstrate the favorable performance of our novel kernel relative to existing exact and approximate GP methods across a variety of synthetic data examples. Furthermore, we conduct space–time prediction based on more than 1 million measurements of daily maximum temperature and verify that our results outperform state-of-the-art methods in the Earth sciences. More broadly, having access to exact GPs that use ultra-scalable, sparsity-discovering, nonstationary kernels allows GP methods to truly compete with a wide variety of machine learning methods.

Gaussian processes↗
NASA NTRS1971

A fast algorithm for the calculation of junction capacitance and its application for impurity profile determination

A fast algorithm is described which calculates the space charge layer width and junction capacitance for an arbitrary impurity profile and for plane, cylindrical and spherical junctions. The algorithm is based on the abrupt space charge edge (ASCE) approximation. A method to use the algorithm for the determination of impurity profiles for two-sided junctions is presented. An expression is derived for the built-in voltage to be used for capacitance calculations with the ASCE approximation. Experimental evidence is given that the algorithm permits very accurate capacitance calculations and also predicts the exact temperature dependence of the junction capacitance.

Deman, H. J. J.↗
NASA NTRS1972

A fast algorithm for the calculation of junction capacitance and its application for impurity profile determination.

A fast algorithm is described which calculates the space charge layer width and junction capacitance for an arbitrary impurity profile and for plane, cylindrical and spherical junctions. The algorithm is based on the abrupt space charge edge (ASCE) approximation. A method to use the algorithm for the determination of impurity profiles for two-sided junctions is presented. An expression is derived for the built-in voltage to be used for capacitance calculations with the ASCE approximation. Experimental evidence is given that the algorithm permits very accurate capacitance calculations and also predicts the exact temperature dependence of the junction capacitance.

De Man, H. J. J.↗
NASA NTRS2015

In-Flight Microbial Monitor

Previous research has shown that potential human pathogens have been detected on the International Space Station (ISS). New microorganisms are introduced with every exchange of crew and cargo. Microorganisms introduced to the ISS are readily transferred between crew and subsystems (i.e., ECLSS, environmental control and life support systems). Current microbial characterization methods require a culture-based enrichment of microorganisms and at least a 48-hour incubation time. This increases the microbial load while detecting only a limited number of microorganisms. The culture-based method detects approximately 1-10% of the total organisms present and provides no identification. To identify and enumerate ISS samples requires that the microbes be returned to Earth for complete analysis. Therefore, a more expedient, low-cost, inflight method of microbial detection, identification, and enumeration is needed. The RAZOR EX, a ruggedized, commercial off the shelf, real-time PCR field instrument was tested for its ability to detect microorganisms at low concentrations within one hour. Escherichia coli, Salmonella enterica Typhimurium, and Pseudomonas aeruginosa were detected at low levels using real-time DNA amplification. Total heterotrophic counts could also be detected using a 16S gene marker that can identify up to 98% of all bacteria. To reflect viable cells found in the samples, RNA was also detectable using a modified, single-step reverse transcription reaction.

Technology Portfolio System↗
DOE OSTI2022

A new method for inferring city emissions and lifetimes of nitrogen oxides from high-resolution nitrogen dioxide observations: a model study

We present a new method to infer emissions and lifetimes of nitrogen oxides (NO x ) based on tropospheric nitrogen dioxide (NO 2 ) observations together with reanalysis wind fields for cities located in polluted backgrounds. Since the accuracy of the method is difficult to assess due to lack of “true values” that can be used as a benchmark, we apply the method to synthetic NO 2 observations derived from the NASA-Unified Weather Research and Forecasting (NU-WRF) model at a high horizontal spatial resolution of 4 km × 4 km for cities over the continental United States. We compare the inferred emissions and lifetimes with the values given by the NU-WRF model to evaluate the method. The method is applicable to 26 US cities. The derived results are generally in good agreement with the values given by the model, with the relative differences of 2 % ± 17 % (mean ± standard deviation) and 15 % ± 25 % for lifetimes and emissions, respectively. Our investigation suggests that the use of wind data prior to the satellite overpass time improves the performance of the method. The correlation coefficients between inferred and NU-WRF lifetimes increase from 0.56 to 0.79 and for emissions increase from 0.88 to 0.96 when comparing results based on wind fields sampled simultaneously with satellite observations and averaged over 9 h data prior to satellite observations, respectively. We estimate that uncertainties in NO x lifetime and emissions arising from the method are approximately 15 % and 20 %, respectively, for typical (US) cities. The total uncertainties reach up to 43% (lifetimes) and 45% (emissions) by considering the additional uncertainties associated with satellite NO 2 observations and wind data. We expect this new method to be applicable to NO 2 observations from the TROPOspheric Monitoring Instrument (TROPOMI) and geostationary satellites, such as Geostationary Environment Monitoring Spectrometer (GEMS) or the Tropospheric Emissions: Monitoring Pollution (TEMPO) instrument, to estimate urban NO x emissions and lifetimes globally.

54 ENVIRONMENTAL SCIENCES↗