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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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NASA NTRS1986

Thermal Analysis

The University of Georgia used NASTRAN, a COSMIC program that predicts how a design will stand up under stress, to develop a model for monitoring the transient cooling of vegetables. The winter use of passive solar heating for poultry houses is also under investigation by the Agricultural Engineering Dept. Another study involved thermal analysis of black and green nursery containers. The use of NASTRAN has encouraged student appreciation of sophisticated computer analysis.

Source record↗

NASA NTRS2007

Derivation of Formulations 1 and 1A of Farassat

Formulations 1 and 1A are the solutions of the Ffowcs Williams-Hawkings (FW-H) equation with surface sources only when the surface moves at subsonic speed. Both formulations have been successfully used for helicopter rotor and propeller noise prediction for many years although we now recommend using Formulation 1A for this purpose. Formulation 1 has an observer time derivative that is taken numerically, and thus, increasing execution time on a computer and reducing the accuracy of the results. After some discussion of the Green's function of the wave equation, we derive Formulation 1 which is the basis of deriving Formulation 1A. We will then show how to take this observer time derivative analytically to get Formulation 1A. We give here the most detailed derivation of these formulations. Once you see the whole derivation, you will ask yourself why you did not do it yourself!

Farassat, F.↗

DOE OSTI2023

Generalized dualities and supergroups

Abstract Using a recently developed formulation of double field theory in superspace, the graviton,B-field, gravitini, dilatini, and Ramond-Ramond bispinor are encoded in a single generalized supervielbein. Duality transformations are encoded as orthosymplectic transformations, extending the bosonic O(D,D) duality group, and these act on all constituents of the supervielbein in an easily computable way. We first review conventional non-abelian T-duality in the Green-Schwarz superstring and describe the dual geometries in the language of double superspace. Since dualities are related to super-Killing vectors, this includes as special cases both abelian and non-abelian fermionic T-duality. We then extend this approach to include Poisson-Lie T-duality and its generalizations, including the generalized coset construction recently discussed in [arXiv:1912.11036]. As an application, we construct the supergeometries associated with the integrableλandηdeformations of the AdS 5 × S 5 superstring. The deformation parametersλandηare identified with the possible one-parameter embeddings of the supergravity frame within the doubled supergeometry. In this framework, the Ramond-Ramond bispinors are directly computable purely from the algebraic data of the supergroup.

Physics↗

NASA NTRS2018

Integrated Computational-Experimental Development of Lithium-Air Batteries for Electric Aircraft

The primary obstacle to enable NASA's vision of Green Aviation is the extraordinary energy storage requirements for electric aircraft. Significant advances in high energy, rechargeable, safe batteries are required to enable electric aviation. Boeing's SUGAR and NASA studies have identified 400 Wh/kg as the threshold energy density for general aviation and 750 Wh/kg for commercial regional air service. State of the Art Lithium Ion Battery (LIB) technology currently has a density of 200 Wh/kg and is expected to plateau at 300 Wh/kg due to fundamental chemistry limitations making it unsuitable for future electric aircraft. Additional demanding requirements include high power, rechargeability, and high safety. Such battery technology does not currently exist. The recent considerable activity in battery research (DOE, Tesla Gigafactory, etc) overwhelmingly has been geared towards reducing cost and improving safety of LIB technology in order to promote the adoption of electric automobiles; and thus it is expected to have little impact on electric aviation development. New battery materials will be needed for the "Beyond Li Ion" (BLI) technologies required for high energy, safe electric aviation. Li-Air batteries have the highest known theoretical energy density (3400 Wh/kg) and therefore and if realized promises to transform the global transportation system. These high energy batteries have the potential to meet the energy storage challenges of current and future NASA aeronautics and space missions in addition to many terrestrial transportation applications as well. However, this technology requires significant components development and integration, as it is currently unable to achieve aircraft requirements. The objective of this project is to leverage modern computational materials methods combined with battery multiphysics tools to develop radically advanced compatible cathode and electrolyte materials, build several Li-Air cells, and flight-demonstrate the corresponding Li-Air battery packs. A significant problem for current Lithium-Air batteries is large scale decomposition of the battery electrolyte during operation leading to battery failure after a handful of charge/discharge cycles. Therefore, development of large scale, ultra-high energy, rechargeable, and safe Lithium-Air batteries require highly stable electrolytes that are resistant to decomposition under operating conditions. A NASA-based cross-organizational "dream team" of high-powered experts combined integrated supercomputer modeling, fundamental chemistry analysis, advanced material science, and battery cell development to tackle this very challenging, multidisciplinary problem. The ultimate goal for the team is to develop an integrated experimental/computational infrastructure to produce a reliable predictive capability for the selection of optimal components, their fabrication parameters, and "design rules" of novel cell components for advanced ultra-high energy batteries that can meet energy storage challenges of NASA missions and many terrestrial transportation applications.

Li-air battery↗

DOE OSTI2013

Fission matrix capability for MCNP, Part I - Theory

The theory underlying the fission matrix method is derived using a rigorous Green's function approach. The method is then used to investigate fundamental properties of the transport equation for a continuous-energy physics treatment. We provide evidence that an infinite set of discrete, real eigenvalues and eigenfunctions exist for the continuous-energy problem, and that the eigenvalue spectrum converges smoothly as the spatial mesh for the fission matrix is refined. We also derive equations for the adjoint solution. We show that if the mesh is sufficiently refined so that both forward and adjoint solutions are valid, then the adjoint fission matrix is identical to the transpose of the forward matrix. While the energy-dependent transport equation is strictly bi-orthogonal, we provide surprising results that the forward modes are very nearly self-adjoint for a variety of continuous-energy problems. A companion paper (Part II - Applications) describes the initial experience and results from implementing this fission matrix capability into the MCNP Monte Carlo code. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

A thorough analytical and numerical characterization of the whole perturbation series of one-particle many-body Green’s function (MBGF) theory is presented in a pedagogical manner. Three distinct but equivalent algebraic (first-quantized) recursive definitions of the perturbation series of the Green’s function are derived, which can be combined with the well-known recursion for the self-energy. Six general-order algorithms of MBGF are developed, each implementing one of the three recursions, the ΔMPn method (where n is the perturbation order) [S. Hirata et al., J. Chem. Theory Comput. 11, 1595 (2015)], the automatic generation and interpretation of diagrams, or the numerical differentiation of the exact Green’s function with a perturbation-scaled Hamiltonian. They all display the identical, nondivergent perturbation series except ΔMPn, which agrees with MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 but converges at the full-configuration-interaction (FCI) limit at n=∞ (unless it diverges). Numerical data of the perturbation series are presented for Koopmans and non-Koopmans states to quantify the rate of convergence towards the FCI limit and the impact of the diagonal, frequency-independent, or ΔMPn approximation. The diagrammatic linkedness and thus size-consistency of the one-particle Green’s function and self-energy are demonstrated at any perturbation order on the basis of the algebraic recursions in an entirely time-independent (frequency-domain) framework. The trimming of external lines in a one-particle Green’s function to expose a self-energy diagram and the removal of reducible diagrams are also justified mathematically using the factorization theorem of Frantz and Mills. Equivalence of ΔMPn and MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 is algebraically proven, also ascribing the differences at n = 4 to the so-called semi-reducible and linked-disconnected diagrams

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Finite-frequency Sensitivity Kernels in Spherical Geometry for Time–Distance Helioseismology

The inference of internal properties of the Sun from surface measurements of wave travel times is the goal of time–distance helioseismology. A critical step toward the accurate interpretation of shifts in travel time is the computation of sensitivity functions linking seismic measurements to internal structure. Here we calculate finite-frequency sensitivity kernels in spherical geometry for two-point measurements of travel time. We numerically build Green’s function by solving for it at each frequency and each degree of spherical harmonic and summing over all these pieces. These computations are performed in parallel (“embarrassingly”), thereby achieving significant speedup in wall-clock time. Kernels are calculated by invoking the first-order Born approximation connecting deviations in the wave field to perturbations in the operator. Validated flow kernels are shown to produce travel times within 0.47% of the true value for uniform flows up to 750 m s{sup −1}. We find that travel time can be obtained with errors of 1 ms or less for flows having magnitudes similar to meridional circulation. Alongside flows, we also compute and validate a sensitivity kernel for perturbations in sound speed. These accurate sensitivity kernels might improve the current inferences of subsurface flows significantly.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1989

The Father Christmas worm

Given here is an overview analysis of the Father Christmas Worm, a computer worm that was released onto the DECnet Internet three days before Christmas 1988. The purpose behind the worm was to send an electronic mail message to all users on the computer system running the worm. The message was a Christmas greeting and was signed 'Father Christmas'. From the investigation, it was determined that the worm was released from a computer (node number 20597::) at a university in Switzerland. The worm was designed to travel quickly. Estimates are that it was copied to over 6,000 computer nodes. However, it was believed to have executed on only a fraction of those computers. Within ten minutes after it was released, the worm was detected at the Space Physics Analysis Network (SPAN), NASA's largest space and Earth science network. Once the source program was captured, a procedural cure, using the existing functionality of the computer operating systems, was quickly devised and distributed. A combination of existing computer security measures, the quick and accurate procedures devised to stop copies of the worm from executing, and the network itself, were used to rapidly provide the cure. These were the main reasons why the worm executed on such a small percentage of nodes. This overview of the analysis of the events concerning the worm is based on an investigation made by the SPAN Security Team and provides some insight into future security measures that will be taken to handle computer worms and viruses that may hit similar networks.

Green, James L.↗

NASA NTRS1997

Digital Processing of Remotely Sensed Imaging

Digital images can be acquired from various devices. Image scanners on personal computers can generate digital images of hard copy material.

process imagery remote sensing deep space missions↗

NASA NTRS1990

The red and green lines of atomic oxygen in the nightglow of Venus

O(1D) and O(1S), the excited states that give rise to the atomic oxygen red and green lines, are produced in the Venus nightglow in dissociative recombination of O2(+). The emissions should also be excited by precipitation of soft electrons, the suggested source of the 'auroral' emission features of atomic oxygen at 1304 and 1356 A, which have been reported from observations of the Pioneer Venus Orbiter Ultraviolet Spectrometer. No emisison at 6300 or 5577 A was detected, however, by the visible spectrophotometers on the Soviet spacecraft Veneras 9 and 10; upper limits have been placed on the intensities of these features. The constraints placed on models for the auroral production mechanism by the Venera upper limits by modeling the intensities of the red and green lines in the nightglow are evaluated, combining a model for the vibrational distribution of O2(+) on the nightside of Venus with rate coefficients recently computed by Guberman for production of O(1S) and O(1D) in dissociative recombination of O2(+) from different vibrational levels. The integrated overhead intensities are 1 - 2 R for the green line and about 46 R for the red line.

Fox, J. L.↗

DOE OSTI2022

Iterative Workflow for Quantification and Minimization of Reduced Chemistry-Induced Uncertainties in Reacting Flow Simulation

Reduced chemistry models mitigate computational cost but introduce two sources of uncertainties in reacting flow simulation, including chemical information loss due to model reduction, and approximation errors due to non-optimal projection. We present an iterative workflow for quantification and minimization of reduced chemistry-induced uncertainties in reacting flow simulations.

chemistry↗

DOE OSTI2016

An O ( N ) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O ( N 2 ) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O ( N ) operations, with O ( N ) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. Lastly, the results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Single particle spectral function in iron pnictide superconductors within two band model

The newly discovered iron based superconductors have shown a great deal of interest in the condensed matter physics community around the world to explore the experimental and theoretical aspects of electronic properties of these materials to underline the technological potential. These materials have a layered tetragonal crystal structure and generally show small anisotropy. Based on ARPES data to understand the band structure of these systems, we present a theoretical tight binding model and numerical computation of the single particle spectral function within two orbital per site for iron pnictide superconductors. The two band tight binding model Hamiltonian containing various orbitals hopping energies, intra- and inter- band electronic correlations and Hund’s coupling energy in Fe 3d orbitals has been used. The expressions of single particle spectral function have been obtained by employing the Green’s function equation of motion approach within BCS-mean-field approximation. The spectral function is numerically computed at different k-points of Brillouin zone in extended s-wave paring symmetry. It is noticed that the behavior of electronic states is different at different k-points of Brillouin zone and highly influenced by onsite Coulomb interactions. Further, It is predicted that the presence of onsite coulomb correlation suppress the spectral weight close to Fermi level in iron pnictide systems. On the basis of numerical computation we have compared our theoretical results with recent angle resolved photoemission spectroscopic ARPES data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

New Dimensions in the Theory of Excited States and X-ray Spectra (Final Report)

This Final Technical Report briefly summarizes the achievements during the lifetime of our DOE BES grant DE-FG02-97ER45623. The long-term goal of this project has been the development of quantitative theories of the interaction between radiation and matter, with a focus on x-ray spectroscopies. X-ray spectra have long been among the most important probes of atomic-scale structure and properties of matter, ranging from atoms and molecular systems to condensed matter and exotic states. These spectroscopies are widely used in investigations at the major DOE synchrotron x-ray facilities and related centers world-wide. In addition to fundamental theory, a major goal of our project has been the development of computational software that implements the theory for calculations of x-ray spectra of various materials throughout the periodic table. Due to the complex nature of x-ray spectra, quantitative theory is essential for its interpretation. The theory is challenging since it involves excited state electronic structure and many-body correlation effects that go beyond independent particle approximations like DFT or Hartree-Fock. Moreover, the experimental investigations typically involve a broad range of energy, time, and temperature scales, from the UV-Vis to hard x-ray energies of order 10 4 eV, and temperatures T from ambient up to the warm-dense-matter regime where the Fermi energy kBTF is of order a few eV, i.e., temperatures of order 105 Kelvin. This broad range of experimental conditions has fostered many novel theoretical approaches and computational techniques, many of which we have developed systematically over the duration of the grant. In contrast to the traditional wave-function approach of quantum theory and electronic structure methods, our theoretical approach is based on modern Green's function techniques. This approach is better suited for aperiodic structures, excited states, and broad spectral ranges, since it avoids the computational bottlenecks of sum-over-states approaches, as in the Fermi golden rule. This theoretical framework has been incorporated into efficient, user-friendly x-ray spectroscopy software which is now used routinely worldwide to simulate and analyze spectra. These theoretical tools provide an essential complement to synchrotron and next-generation light sources, which are used to investigate complex materials with ever increasing precision. Moreover, the synergism between theory, computation and experiment contributed by our research enhances scientific understanding and creates opportunities for innovations in materials and energy science and in many fields. As documented in this Report, this research grant has been remarkably successful in achieving these goals. In particular, this grant has supported the development of the x-ray spectroscopy software suite known as FEFF (named for an effective scattering amplitude f eff in the theory). The FEFF codes have become one of the premier tools for quantitative simulations of x-ray spectra as documented by many thousands of citations in the Web of Science and Google-Scholar.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Hardening of A6111-T4 Aluminum Alloy at Large Strains and Its Effect on Sheet Forming Operations

In a number of sheet metal stamping and joining processes, the material undergoes large plastic deformation exceeding the range of plastic strain achievable in a standard tensile test prior to material plastic instability. In order to extend the range of effective strains, the multistep rolling process was employed which enabled prestraining of aluminum sheet above 2.0 of true strain. Tensile testing of rolled samples was used to identify the flow stress corresponding to the level of prestrain: By varying the prestrain level, several data points were obtained for the studied flow curve. The numerical simulation using Abaqus software for the cold rolling process of aluminum strips confirmed that majority of the strip is deformed in plane strain compression condition. Performed simulation of the LDH test determined that earlier fracture might occur if the curve obtained via rolling–tensile testing approach is used versus traditional power law approximation and Voce law approximation. The results of simulation for the multistep drawing of a cylindrical cup revealed possible wrinkling in the die entry area during redrawing stage of the process if the rolling–tensile testing flow curve is employed.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems

In this paper we present an efficient implementation for the analytical energy- dependent coupled cluster Green’s function with singles and doubles (GFCCSD) approach with our first practice being computing spectral functions of real molecular systems. Due to its algebraic structure, the presented method is highly scalable, and is capable of computing spectral function for a given molecular system in any energy region. Several typical examples have been given to demonstrate its capability of computing spectral functions not only in the valence band, but also in the core-level energy region. Satellite peaks have been observed in the inner valence band and core-level energy region where many-body effect becomes significant and single particle picture of ionization often breaks down. The accuracy test has been carried out by extensively comparing our GFCCSD results with experimental results as well as the theoretical results from other methods. It turns out GFCCSD method is able to provide qualitative or semi-quantitative level of description of ionization processes in both the core and valence regimes. To significantly improve the GFCCSD results for the main states, larger basis set can usually be employed, whereas the improvement of the GFCCSD results for the satellite states needs higher order many-body terms to be included in the GFCC implementation.

electronic structure theory↗

DOE OSTI2014

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

An ab initio study of multiple phonon scattering resonances in silicon germanium alloys

We have computed here phonon scattering rates and density of states in silicon germanium alloys using Green's function calculations and density functional theory. This method contrasts with the virtual crystal approximation (VCA) used in conjunction with Fermi's golden rule, which cannot capture resonance states occurring through the interaction of substitutional impurities with the host lattice. These resonances are demonstrated by density of states and scattering rate calculations in the dilute limit and show broadening as the concentration increases. Although these deviations become significant from the VCA at high frequencies, the relaxation times obtained for these phonon modes are small in both the full scattering theory and the VCA, resulting in their negligible contribution to thermal transport.

36 MATERIALS SCIENCE↗