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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach

Thermodynamic properties of the interacting homogeneous electron gas are calculated using a finite-temperature cumulant Green's function approach over a broad range of densities and temperatures up to the warm dense matter regime $T ~ T_F$, where $T_F$ is the Fermi degeneracy temperature. These properties can be separated into independent particle and exchange-correlation contributions, and our focus here is on the latter. In this work our approach is based on the Galitskii-Migdal-Koltun and electron number sum rules from the finite temperature many-body Green's function formalism, together with an extension of the cumulant Green's function to finite temperature. Previously this approach yielded exchange-correlation energies and potentials in good agreement with quantum Monte-Carlo calculations. Here the method is extended for various thermodynamic quantities including the chemical potential, total energy, Helmholtz free-energy, electronic equation of state, specific heat, and isothermal compressibility, which optionally include spin dependence. We find that the exchange-correlation contributions are weakly varying at low temperature but exhibit significant temperature dependence in the WDM regime, as well as a crossover from exchange- to correlation-dominated behavior. In contrast to the $T = 0^+$ limit, we also find that renormalization effects are largely but not completely suppressed at finite temperature. Comparisons with other approaches at various levels of approximation are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Finite-temperature calculations of the Compton profile of Be, Li, and Si

High resolution inelastic x-ray scattering experiments are widely used to study the electronic and chemical properties of materials under a range of conditions, from ambient temperature to the warm dense matter regime. Here, we use the real-space multiple scattering (RSMS) Green's function formalism coupled with density functional theory molecular dynamics (DFT-MD) to study thermal effects on the Compton profile (CP) of disordered systems. The RSMS method is advantageous for calculations of highly disordered, aperiodic systems because it places no restriction on symmetry. As a test, we apply our approach to thermally disordered Be, Li, and Si in both liquid and solid phases. We find good agreement with experimental and other theoretical results, showing that the real-space multiple scattering approach coupled with DFT-MD is an efficient and reliable method for calculating the CP of disordered systems at finite temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Useful extremum principle for the variational calculation of matrix elements

Variational principles are considered for the approximate evaluation of the diagonal matrix elements of an arbitrary known linear Hermitian operator. A method is derived that is immediately applicable to the variational determination of both the off-diagonal and diagonal matrix elements of normal and modified Green's functions.

Gerjuoy, E.↗
NASA NTRS1976

Evidence of the beam pattern concept of subsonic jet noise emission

The methods and results are described of an approach toward positively identifying the apparent location and strength of the sound source in a subsonic jet. The Green's function technique is applied to regenerate the three-dimensional distribution of the acoustic far field from measured data on a two-dimensional plane. The apparent sound-source location is also determined by using geometrical ray acoustics. The results revealed a number of features of the subsonic jet noise mechanisms; they show that the apparent sound source is highly localized within the jet flow and that the spontaneous noise emission from such a compact source volume is in the fashion of a narrow beam with random directions. These observable properties of the sound field offer the basis for a beam pattern concept of subsonic jet noise radiation. A powerful and accurate technique of aerodynamic noise measurement is verified. This technique is expected to have important applications in the development of jet noise reduction technology.

Pao, S. P.↗
NASA NTRS1982

Input impedance and mutual coupling of rectangular microstrip antennas

A moment method solution to the problem of input impedance and mutual coupling of rectangular microstrip antenna elements is presented. The formulation uses the grounded dielectric slab Green's function to account rigorously for the presence of the substrate and surface waves. Both entire basis (EB) and piecewise sinusoidal (PWS) expansion modes are used, and their relative advantages are noted. Calculations of input impedance and mutual coupling are compared with measured data and other calculations.

Pozar, D. M.↗
NASA NTRS1993

Radiation and scattering by cavity-backed antennas on a circular cylinder

Conformal arrays are popular antennas for aircraft and missile platforms due to their inherent low weight and drag properties. However, to date there has been a dearth of rigorous analytical or numerical solutions to aid the designer. In fact, it has been common practice to use limited measurements and planar approximations in designing such non-planar antennas. The finite element-boundary integral method is extended to scattering and radiation by cavity-backed structures in an infinite, metallic cylinder. In particular, the formulation specifics such as weight functions, dyadic Green's function, implementation details, and particular difficulties inherent to cylindrical structures are discussed. Special care is taken to ensure that the resulting computer program has low memory demand and minimal computational requirements. Both scattering and radiation parameters are computed and validated as much as possible.

Kempel, Leo C.↗
DOE OSTI2023

A New Approach to Monitoring Solvent Extraction Processes for the Nuclear Industry

As part of an initiative to steward research, development, and innovation into the nuclear fuel cycle, Idaho National Laboratory is building the Beartooth testbed. Beartooth will include a cascade of centrifugal contactors, glove box lines, solidification, and dissolution equipment to aid in the progression of novel separation techniques and provide hands-on opportunities to early-career separation scientists. Beartooth will incorporate novel monitoring techniques using sensors and machine learning algorithms to inform a process operator of separation conditions. This research is examining monitoring technologies not typically used in nuclear separation processes such as acoustic microphones, accelerometers, infrared cameras, red-green-blue color sensors, among others. These sensors are being examined for their functionality within a separation process and their ability to detect applicable signals. Machine learning methods are being developed to determine their utility in detecting faults and alerting operators of expected and unexpected events. These methods have the potential to impact Safeguards by Design efforts and real-time decision making. This overview will detail preliminary results from acoustic, vibration, and color sensors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1982

Subsonic aerodynamic and flutter characteristics of several wings calculated by the SOUSSA P1.1 panel method

Several applications of the steady, oscillatory, and unsteady subsonic and supersonic aerodynamics (SOUSSA) computer program to wings with steady and oscillatory motion, including flutter, are discussed. The program employs a generalized Green's function to the full, time-dependent potential-flow equation to obtain an integral equation for the velocity potential at any point in a flow, even points on a body or whole bodies in a flow. Aerodynamic calculations are provided for two rectangular wings, a clipped-tip delta wing, and two swept wings with and without a fuselage. The number and distribution of the finite element panels are varied in order to demonstrate the convergence of the results. The results are shown to be close to those of lifting-surface theory, and further applications with bodies having deformities, arbitrary shapes, motions, and deformations are indicated.

Yates, E. C., Jr.↗
DOE OSTI2015

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using a numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2 , Be, N 2 , H 2 O, and C 2 H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

A Fast Method of Deriving the Kirchhoff Formula for Moving Surfaces

The Kirchhoff formula for a moving surface is very useful in many wave propagation problems, particularly in the prediction of noise from rotating machinery. Several publications in the last two decades have presented derivations of the Kirchhoff formula for moving surfaces in both time and frequency domains. Here we present a method originally developed by Farassat and Myers in time domain that is both simple and direct. It is based on generalized function theory and the useful concept of imbedding the problem in the unbounded three-dimensional space. We derive an inhomogeneous wave equation with the source terms that involve Dirac delta functions with their supports on the moving data surface. This wave equation is then solved using the simple free space Green's function of the wave equation resulting in the Kirchhoff formula. The algebraic manipulations are minimal and simple. We do not need the Green's theorem in four dimensions and there is no ambiguity in the interpretation of any terms in the final formulas. Furthermore, this method also gives the simplest derivation of the classical Kirchhoff formula which has a fairly lengthy derivation in physics and applied mathematics books. The Farassat-Myers method can be used easily in frequency domain.

Farassat, F.↗
DOE OSTI2019

Restricted spin-range correction in the Oslo method: The example of nuclear level density and γ -ray strength function from Pu 239 ( d , p γ ) Pu 240

The Oslo method has been applied to particle- γ coincidences following the Pu 239 ( d , p ) reaction to obtain the nuclear level density (NLD) and γ -ray strength function ( γ SF ) of Pu 240 . Thus, the experiment was conducted with a 12 MeV deuteron beam at the Oslo Cyclotron Laboratory. The low spin transfer of this reaction leads to a spin-parity mismatch between populated and intrinsic levels. This is a concern for the Oslo method as it can have a significant impact on the extracted NLD and γ SF . We have developed an iterative approach to ensure consistent results even for cases with a large spin-parity mismatch, in which we couple Green's function transfer calculations of the spin-parity dependent population cross-section to the nuclear decay code rainier . The resulting γ SF shows a pronounced enhancement between 2–4 MeV that is consistent with the location of the low-energy orbital M 1 scissors mode.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Direct selection of functional fluorescent-protein antibody fusions by yeast display

Antibodies are important reagents for research, diagnostics, and therapeutics. Many examples of chimeric proteins combining the specific target recognition of antibodies with complementing functionalities such as fluorescence, toxicity or enzymatic activity have been described. However, antibodies selected solely on the basis of their binding specificities are not necessarily ideal candidates for the construction of chimeras. Here, we describe a high throughput method based on yeast display to directly select antibodies most suitable for conversion to fluorescent chimera. A library of scFv binders was converted to a fluorescent chimeric form, by cloning thermal green protein into the linker between VH and VL, and directly selecting for both binding and fluorescent functionality. This allowed us to directly identify antibodies functional in the single chain TGP format, that manifest higher protein expression, easier protein purification, and one-step binding assays.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Using Green's Functions to Compute 3 Dimensional Neutron Flux Maps - 16016

The knowledge of the radionuclide content of radioactive waste is of utmost importance for safety and waste management reasons. Numerical simulations are used by EDF-DP2D to anticipate dismantling and radioactive waste management. The main numerical activation schemes include the computing of a 3 dimensional neutron flux map, obtained on the basis of a neutron propagation calculation. The codes used solve the transport equation called the Boltzmann equation without simplification. The Monte Carlo method is used to solve the Boltzmann equation. Random series of numbers are used to simulate the lives of millions of neutrons. The codes follow each neutron individually, from its birth to its disappearance by leakage, absorption, or fission, and then the neutron flux map is calculated at the nominal power rating conditions. The main drawback of the Monte Carlo codes is the large computing time needed to converge within acceptable statistical criteria. This extended time period is incompatible with the multiple fuel managements used by EDF to operate its NPPs because it is necessary to make a Monte Carlo calculation for each fuel loading pattern. The solution developed by EDF-DP2D is to use the importance factors of Green's Functions to simplify the computing of the 3 dimensional neutron flux maps. Physicists talk about Green's Functions where mathematicians talk about elementary solutions of linear equations with constant coefficients. With an activation scheme based on the Green's Functions approach the 3D neutron flux is obtained on the basis of the convolution of the normalized source contributions (i.e. normalized response matrices) with the neutrons emitted by the fuel assemblies. The response matrices to unitary sources are computed with the Monte Carlo code MCNP for different tallies of interest and the neutron sources emitted by the fuel are computed with a core code for different fuel loading patterns. The principal interest of this approach is the calculation of the response matrices to unitary sources that can be used for all power distributions, thus limiting the Monte Carlo computing time. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Atomistic simulation of electron and phonon transport in nano-devices

In this paper, the electrical, thermal, and coupled electro-thermal properties of silicon nanowire field-effect transistors (NWFETs) are investigated through advanced numerical simulations. An atomistic quantum transport solver based on the Non-equilibrium Green's Function (NEGF) formalism is utilized as modeling tool. The electron characteristics are treated within an empirical tight-binding basis, while a modified valence-force-field method is used to describe phonons. Device simulations going beyond the ballistic limit of transport are performed: electron-phonon interactions with an equilibrium and out-of-equilibrium phonon population are considered as well as an-harmonic phonon-phonon scattering. It is found that ultrascaled Si NWFETs with a gate length of 15 nm operate at about 50% of their ballistic limit. This poor performance can be explained by large self-heating effects that drastically increase the lattice temperature and thus reduce the drain current.

Luisier, Mathieu↗
NASA NTRS1983

Impedance properties of circular microstrip antenna

A moment method solution to the input impedance of a circular microstrip antenna excited by either a microstrip feed or a coaxial probe is presented. Using the exact dyadic Green's function and the Fourier transform the problem is formulated in terms of Richmond's reaction integral equation from which the unknown patch current can be solved for. The patch current is expanded in terms of regular surface patch modes and an attachment mode (for probe excited case) which insures continuity of the current at probe/patch junction, proper polarization and p-dependance of patch current in the vicinity of the probe. The input impedance of a circular microstrip antenna is computed and compared with earlier results. Effect of attachment mode on the input impedance is also discussed.

Deshpande, M. D.↗
DOE OSTI2019

Influence of Deformation on the Energy and Optical Absorption Spectra of Fullerene C{sub 20} within the Hubbard Model

Abstract—Anticommutator Green’s functions and energy spectra of fullerene C{sub 20} with the I{sub h}, D{sub 5d}, and D{sub 3d} symmetry groups have been obtained in an analytical form within the Hubbard model and static fluctuation approximation. The energy states have been classified using the methods of group theory, and the allowed transitions in the energy spectra of fullerene C{sub 20} with the I{sub h}, D{sub 5d}, and D{sub 3d} symmetry groups have been determined. It is also shown how the energy levels of fullerene C{sub 20} with the I{sub h} symmetry group are split with the symmetry reduction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

Origin and evolution of osmoregulatory mechanisms in blue-green algae (cyanobacteria) as a function of metabolic and structural complexity: Reflections of Precambrian paleobiology

Major accomplishments underlying the basic understanding of cyanobacterial resistance to salt tolerance and osmotic stress were made. The methodology proposed included: the tracing of the pathways of formation of osmoregulatory solutes by traditional methods involving C-14 labelled substrates; gas chromatography; amino acid analysis; X-ray analysis using scanning transmission electron microscopy; and most importantly, C-13 labelled substrates, followed by Nuclear Magnetic Resonance (NMR) spectroscopy. It was found that the cyanobacteria employ a diversity of organic, osmoregulatory solutes. Osmoregulatory solutes were found to serve four functions: adjustment of water activity, noninhibition of enzymes; lowering of K sub m of enzymes to allow functioning at normal levels when the intracellular salt accumulates, and extending the pH optimum of enzymes as intracellular pH rises due to proton-potassium ion pump action during osmoregulation. Differences in osmoregulatory solutes may, but are not always, be attributed to differences in nutritional capabilities. The mechanism of osmoregulation and concomitant salt tolerance in halophilic cyanobacteria was elucidated. The activities of betaine and S-Adenosylhomocysteine hydrolase are discussed.

Yopp, John H.↗
NASA NTRS1974

Elementary solutions of coupled model equations in the kinetic theory of gases

The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.

Kriese, J. T.↗