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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Theory of the intercluster medium

A set of computer models for the evolution of intercluster matter (ICM) in expanding cosmologies which includes processes of electron impact ionization/excitation, radiative and dielectronic recombination, thermal bremsstrahlung, Compton scattering, and photoionization is presented. The thermal, ionization, and excitation histories of major constituents were found as functions of time, and predictions of emission spectra, the possible distortions of the cosmic 3 K microwave background, and optical depths of absorption troughs in QSO continua at various redshifts were obtained. It is concluded that the present Friedmann cosmology can be dominated by hot intercluster matter which would contain H and He in their cosmic ratio and traces of heavier elements. For a narrow range of parameters it is possible to generate cosmologies with a closure density of ICM which do not exceed the diffuse X-ray measurements. In open cosmologies distortion of the 3 K microwave background occurs, while closed cases show negligible change from the unperturbed spectrum.

Sherman, R. D.↗
NASA NTRS1991

Bayesian classification theory

The task of inferring a set of classes and class descriptions most likely to explain a given data set can be placed on a firm theoretical foundation using Bayesian statistics. Within this framework and using various mathematical and algorithmic approximations, the AutoClass system searches for the most probable classifications, automatically choosing the number of classes and complexity of class descriptions. A simpler version of AutoClass has been applied to many large real data sets, has discovered new independently-verified phenomena, and has been released as a robust software package. Recent extensions allow attributes to be selectively correlated within particular classes, and allow classes to inherit or share model parameters though a class hierarchy. We summarize the mathematical foundations of AutoClass.

Hanson, Robin↗
NASA NTRS2018

Theory Validation - 2 Points of View

The task of validating any given theory against any given proprotor/propeller data set is of immense importance. Not just to the researchers who are developing a theory, but to the working engineers using the theory to design a proprotor/propeller. However, there is major difference in how the two groups see validation. This difference is that, most frequently, researchers see the validation in coefficient form as, for example, CP versus CT or Figure of Merit versus CT. In contrast, design engineers are always working in the dimensional world as, for example, horsepower required to hover versus aircraft weight. The objective of the design engineer is, of course, to release drawings and specifications to manufacturing so a VTOL aircraft will be built with reasonably high assurance that the aircraft will meet the primary specifications.

Harris, Franklin D.↗
NASA NTRS2011

Following Human Footsteps: Proposal of a Decision Theory Based on Human Behavior

Human behavior is a complex nature which depends on circumstances and decisions varying from time to time as well as place to place. The way a decision is made either directly or indirectly related to the availability of the options. These options though appear at random nature, have a solid directional way for decision making. In this paper, a decision theory is proposed which is based on human behavior. The theory is structured with model sets that will show the all possible combinations for making a decision, A virtual and simulated environment is considered to show the results of the proposed decision theory

Mahmud, Faisal↗
NASA NTRS1982

Application of Kubelka-Munk theory of diffuse reflectance to geologic problems - The role of scattering

An understanding of the reflectance spectra of scattering media is vital for the appropriate interpretation of the reflectance spectra of planetary surfaces. When the absorption coefficient (k) and the mean size of the scattering centers are small, the Kubelka-Munk (K-M) theory of diffuse reflectance is valid. Since small values of k are characteristic of a wide variety of geologically important materials over a significant range of wavelength, the K-M theory should be applicable to appropriate portions of the reflectance spectra of these media if the dimensions of the scattering centers are sufficiently small. To test the utility of the K-M theory, a comparison is conducted of a set of theoretically generated spectra with a set of independently measured experimental spectra. The similarities found in the behavior of the two sets of spectra demonstrate the applicability of the K-M theory to the understanding of physical phenomena. Aspects of wavelength-dependent scattering are investigated.

Morris, R. V.↗
DOE OSTI2024

Localized basis set for plutonium

The implementation of optimal strictly localized atomic orbitals basis for plutonium (Pu) using norm-conserving pseudopotential density-functional theory (DFT) is presented. The basis set was applied to the α, β, γ, δ, δ', and ε phases of Pu, δ-Pu surface, and δ-PuGa alloys. The computed properties of the Pu phases and δ-Pu surface were in good agreement with both available experimental data and prior DFT calculations based on plane-wave methodologies. Results for the δ-PuGa alloys were also in good agreement with experimental data. Finally, the reliability of the basis set was further demonstrated by using ab initio molecular dynamics to model the diffusion coefficient and activation barrier for atomic diffusion in a δ-PuGa alloy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Multi-instanton calculus in $c$ = 1 string theory

We formulate a strategy for computing the complete set of non-perturbative corrections to closed string scattering in c = 1 string theory from the worldsheet per spective. This requires taking into account the effect of multiple ZZ-instantons, including higher instantons constructed from ZZ boundary conditions of type (m, 1), with a careful treatment of the measure and contour in the integration over the instanton moduli space. The only a priori ambiguity in our prescription is a normalization constant $\mathcal{N}_m$ that ap pears in the integration measure for the (m, 1)-type ZZ instanton, at each positive integer m. We investigate leading corrections to the closed string reflection amplitude at the n instanton level, i.e. of order e -n/g s , and find striking agreement with our recent proposal on the non-perturbative completion of the dual matrix quantum mechanics, which in turn fixes $\mathcal{N}_m$ for all m.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1977

Evaluation of the Tensor Polynomial and Hoffman strength theories for composite materials

The Hoffman theory and the Tensor Polynomial (Tsai-Wu) theory with the stress interaction term set equal to zero have been found to be preferred alternatives to the general Tensor Polynomial theory for predicting strength of filamentary composite laminae. These theories were used to predict failure of off-axis boron/epoxy and E-glass/epoxy test specimens and gave excellent agreement with available experimental results. A numerical experiment was also performed to estimate the errors for ten different composite systems under six different loadings. The maximum error in predicted failure loads among all cases was below 10 percent. These results suggest that the Hoffman failure theory and the Tensor Polynomial theory with the stress interaction term equal to zero can predict failure of practical filamentary composite materials under general biaxial loading with sufficient accuracy for engineering applications.

Narayanaswami, R.↗
DOE OSTI2024

Measurements of inclusive and differential cross-sections of $t\overline{t}\gamma$ production in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

Inclusive and differential cross-sections are measured at particle level for the associated production of a top quark pair and a photon ($t\overline{t}\gamma$). The analysis is performed using an integrated luminosity of 140 fb -1 of proton-proton collisions at a centre-of-mass energy of 13 TeV collected by the ATLAS detector. The measurements are performed in the single-lepton and dilepton top quark pair decay channels focusing on ($t\overline{t}\gamma$) topologies where the photon is radiated from an initial-state parton or one of the top quarks. The absolute and normalised differential cross-sections are measured for several variables characterising the photon, lepton and jet kinematics as well as the angular separation between those objects. The observables are found to be in good agreement with the Monte Carlo predictions. The photon transverse momentum differential distribution is used to set limits on effective field theory parameters related to the electroweak dipole moments of the top quark. The combined limits using the photon and the Z boson transverse momentum measured in $t\overline{t}$ production in associations with a Z boson are also set.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2005

Information Theory - The Bridge Connecting Bounded Rational Game Theory and Statistical Physics

A long-running difficulty with conventional game theory has been how to modify it to accommodate the bounded rationality of all red-world players. A recurring issue in statistical physics is how best to approximate joint probability distributions with decoupled (and therefore far more tractable) distributions. This paper shows that the same information theoretic mathematical structure, known as Product Distribution (PD) theory, addresses both issues. In this, PD theory not only provides a principle formulation of bounded rationality and a set of new types of mean field theory in statistical physics; it also shows that those topics are fundamentally one and the same.

Wolpert, David H.↗
NASA NTRS2012

Analytic and Computational Perspectives of Multi-Scale Theory for Homogeneous, Laminated Composite, and Sandwich Beams and Plates

This paper reviews the theoretical foundation and computational mechanics aspects of the recently developed shear-deformation theory, called the Refined Zigzag Theory (RZT). The theory is based on a multi-scale formalism in which an equivalent single-layer plate theory is refined with a robust set of zigzag local layer displacements that are free of the usual deficiencies found in common plate theories with zigzag kinematics. In the RZT, first-order shear-deformation plate theory is used as the equivalent single-layer plate theory, which represents the overall response characteristics. Local piecewise-linear zigzag displacements are used to provide corrections to these overall response characteristics that are associated with the plate heterogeneity and the relative stiffnesses of the layers. The theory does not rely on shear correction factors and is equally accurate for homogeneous, laminated composite, and sandwich beams and plates. Regardless of the number of material layers, the theory maintains only seven kinematic unknowns that describe the membrane, bending, and transverse shear plate-deformation modes. Derived from the virtual work principle, RZT is well-suited for developing computationally efficient, C0-continuous finite elements; formulations of several RZT-based elements are highlighted. The theory and its finite elements provide a unified and reliable computational platform for the analysis and design of high-performance load-bearing aerospace structures.

Tessler, Alexander↗
NASA NTRS2012

Analytic and Computational Perspectives of Multi-Scale Theory for Homogeneous, Laminated Composite, and Sandwich Beams and Plates

This paper reviews the theoretical foundation and computational mechanics aspects of the recently developed shear-deformation theory, called the Refined Zigzag Theory (RZT). The theory is based on a multi-scale formalism in which an equivalent single-layer plate theory is refined with a robust set of zigzag local layer displacements that are free of the usual deficiencies found in common plate theories with zigzag kinematics. In the RZT, first-order shear-deformation plate theory is used as the equivalent single-layer plate theory, which represents the overall response characteristics. Local piecewise-linear zigzag displacements are used to provide corrections to these overall response characteristics that are associated with the plate heterogeneity and the relative stiffnesses of the layers. The theory does not rely on shear correction factors and is equally accurate for homogeneous, laminated composite, and sandwich beams and plates. Regardless of the number of material layers, the theory maintains only seven kinematic unknowns that describe the membrane, bending, and transverse shear plate-deformation modes. Derived from the virtual work principle, RZT is well-suited for developing computationally efficient, C(sup 0)-continuous finite elements; formulations of several RZT-based elements are highlighted. The theory and its finite element approximations thus provide a unified and reliable computational platform for the analysis and design of high-performance load-bearing aerospace structures.

Tessler, Alexander↗
DOE OSTI2022

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure “overcorrects” supramolecular interaction energies for the effects of basis-set superposition error. To the extent that this is true for correlated wave function methods, it is usually an artifact of low-quality basis sets. The question has not been considered systematically in the context of density functional theory, however, where basis-set convergence is generally less problematic. We present a systematic assessment of the CP procedure for a representative set of functionals and basis sets, considering both benchmark data sets of small dimers and larger supramolecular complexes. The latter include layered composite polymers with ~150 atoms and ligand–protein models with ~300 atoms. Provided that CP correction is used, we find that intermolecular interaction energies of nearly complete-basis quality can be obtained using only double-ζ basis sets. Furthermore, this is less expensive as compared to triple-ζ basis sets without CP correction. CP-corrected interaction energies are less sensitive to the presence of diffuse basis functions as compared to uncorrected energies, which is important because diffuse functions are expensive and often numerically problematic for large systems. Our results upend the conventional wisdom that CP “overcorrects” for basis-set incompleteness. In small basis sets, CP correction is mandatory in order to demonstrate that the results do not rest on error cancellation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Generic Construction of the Standard Model Gauge Group and Matter Representations in F-theory

In this work, we describe general classes of 6D and 4D F-theory models with gauge group (SU(3)×SU(2)×U(1))/Z 6 . For 6D F-theory models with no tensor multiplets, we prove that this set of constructions gives all possible consistent supergravity theories with this gauge group and the corresponding generic matter representations, which include those of the MSSM. We expect, though do not prove, that these models are similarly generic for 6D theories with tensor multiplets and for 4D N=1 supergravity theories. Finally, the models in the largest class of these constructions come from deforming an underlying geometry with SU(4)×SU(3)×SU(2), corresponding to Higgsing on three bifundamental fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Molecular NMR shieldings, J -couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Machine learning reveals factors that control ion mobility in anti-perovskite solid electrolytes

Solid-state batteries are projected to exhibit improved energy densities and safety compared to liquid-electrolyte-based systems. Consequently, the development of solid electrolytes that can conduct cations at rates comparable to that of liquid electrolytes is an active area of research. To facilitate this search it is desirable to understand the chemical and structural features that control ion transport through a crystalline lattice. Here, machine learning (ML) is used to identify features that influence ion mobility in solids, quantify the relative importance of those features, and demonstrate how the variation of individual features alters ion mobility. Adopting the anti-perovskite lattice as a model system, ML algorithms were trained to predict migration barriers from a data set containing hundreds of barriers calculated using density functional theory. In this study, more than 10 6 feature sets of non-redundant descriptors were evaluated for their ability to predict migration barriers. The present analysis correctly reiterates the importance of several features that are known to influence mobility – for example, anion polarizability – but also identifies others whose importance is not widely recognized. Lattice properties such as hopping distance and channel width exhibit the greatest influence on cation mobility. Individual conditional expectation analyses performed on these features shows that barriers decrease as hopping distance decreases and as channel width increases. The defect formation energy – which is commonly associated with the concentration of defects, but not with their mobility – is identified as an important feature for interstitial migration. In sum, this analysis aids in the design of optimal solid electrolytes by simplifying the multi-dimensional design space to a sub-set of properties that are the most important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Lunar electromagnetic scattering. IV - Transfer functions in the long-wavelength limit

The theory for asymmetric lunar magnetic induction in the long-wavelength limit, applicable to induction in the solar wind and magnetosheath plasmas at frequencies no higher than about 0.01 Hz, is presented. The lunar response to arbitrary ambient field orientations can be synthesized from the responses to field fluctuations parallel and perpendicular to the cavity axis. Radial and tangential transfer functions for a particular lunar electrical conductivity model are shown as functions of frequency and angular distance from the cavity axis for parallel and perpendicular field directions. Transfer functions based on asymmetric theory are significantly different from those based on symmetric approximations. Conductivity profiles from inversions of a given data set are strongly dependent on the theory incorporated in the inversions, the nature of the driving field, and the assumed location of the observer. Thus lunar conductivity models from surface and orbital magnetometer data, obtained either on the dayside or the nightside of the moon, must be determined using asymmetric theory.

Schwartz, K.↗
NASA NTRS2019

AladynPi – Adaptive Neural Network Molecular Dynamics Simulation Code with Physically Informed Potential: Computational Materials Mini-Application

This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗