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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Subsonic potential aerodynamics for complex configurations - A general theory

A general theory of subsonic potential aerodynamic flow around a lifting body having arbitrary shape and motion is presented. By using the Green function method, an integral representation for the velocity potential is obtained for both supersonic and subsonic flow. Under the small perturbation assumption, the potential at any point in the field depends only upon the values of the potential and its normal derivative on the surface of the body. On the surface of the body, this representation reduces to an integro-differential equation relating the potential and its normal derivative (which is known from the boundary conditions) on the surface. The theory is applied to finite-thickness wings in subsonic steady and oscillatory flows.

Morino, L.↗
DOE OSTI2020

Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations

A molecular level understanding of the structure and energetics of the monovalent and divalent metal ion complexes is of great importance for development of next-generation batteries. Here, Density Functional Theory (DFT) simulations at the ωb97xD/6-31 + G(d,p) level of theory are performed to investigate the interaction of metal ions (Li + , Na + , K + , Mg 2+ , Ca 2+ , Zn 2+ ) with 26 organic solvent molecules. The reduction energetics (electron affinity and reduction potential) and structural responses of the solvent molecules and the molecular complexes are discussed. The DFT calculations are carried out to investigate the structure, energetics and electron affinities of chelated complexes of water (H 2 O), tetrahydrofuran (THF) and di-methoxy ethane (DME) solvent molecules. Additionally, ab initio dynamic simulations (AIMD) at 298 K using atom centered density matrix propagation (ADMP) formalism are performed to understand the spontaneous structure formation upon electron attachment of the metal ion-solvent complexes. The ADMP simulations indicate the decomposition of Mg + -(DME) 3 complex via cleavage of C–O bond of one of the three DME molecules indicating irreversible decomposition of DME in the presence of the Mg + radical. We believe that the data collected as part of this investigation serves as a library of fundamental knowledge towards a deeper understanding of the electrode-electrolyte interfacial reactions.

25 ENERGY STORAGE↗
DOE OSTI2013

Kinetic theory of nonlinear transport phenomena in complex plasmas

In contrast to the prevalent use of the phenomenological theory of transport phenomena, a number of transport properties of complex plasmas have been evaluated by using appropriate expressions, available from the kinetic theory, which are based on Boltzmann's transfer equation; in particular, the energy dependence of the electron collision frequency has been taken into account. Following the recent trend, the number and energy balance of all the constituents of the complex plasma and the charge balance on the particles is accounted for; the Ohmic loss has also been included in the energy balance of the electrons. The charging kinetics for the complex plasma comprising of uniformly dispersed dust particles, characterized by (i) uniform size and (ii) the Mathis, Rumpl, and Nordsieck power law of size distribution has been developed. Using appropriate expressions for the transport parameters based on the kinetic theory, the system of equations has been solved to investigate the parametric dependence of the complex plasma transport properties on the applied electric field and other plasma parameters; the results are graphically illustrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Predicting Surface Energies and Particle Morphologies of Boehmite (y-AlOOH) from Density Functional Theory

Particle morphology is an important property affecting the reactivity of solid phases. The aluminum oxyhydroxide boehmite (?-AlOOH) is one example for which particle morphology has relevance to geochemistry, environmental management, and catalysis. Morphologies can be predicted from surface and attachment energies obtained from electronic structure calculations but the dependence of these predictions on the level of theory and complexity of the physics involved has been overlooked. Density functional theory calculations were therefore performed for a wide range of exchange-correlation (XC) functionals, including a hybrid functional, to calculate the energetics of the four main low-index surfaces of boehmite both in vacuum and with a water monolayer adsorbed. The approximation used for describing core electrons, the size of the plane-wave basis set, and the need for dispersion corrections were also investigated. The results highlight the critical need for converged plane-wave basis sets to obtain accurate surface energies as well as the strong influence the XC functional can have on surface energies and water adsorption energies. The predicted morphologies were compared to particle morphologies obtained from a variety of synthesis routes both carried out in this work and published in the literature. The comparison showed that, at basic pH, growth morphologies dominated at low temperatures and short time periods whereas equilibrium morphologies were achieved as the temperature and/or aging time increased, which could be explained by the slow stacking growth mode of boehmite along the [010] direction. Finally, calorimetry experiments are often used to derive surface energies, but excess water on hydrophilic surfaces can add significant uncertainty. An approach for correcting the surface energetics obtained by calorimetry using electronic structure calculations is presented.

Prange, Micah P.↗
DOE OSTI2011

On the Formation of "Hypercoordinated" Uranyl Complexes

Recent gas phase experimental studies suggest the presence of hypercoordinated uranyl complexes. Coordination of acetone (Ace) to uranyl to form hypercoordinated species is examined using density functional theory (DFT) with a range of functionals and second order perturbation theory (MP2). Complexes with up to eight acetones were studied. It is shown that no more than six acetones can bind directly to uranium and that the observed uranyl complexes are not hypercoordinated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Theory Modeling and Simulation [Slides]

Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Measurement and modeling of the multi-wavelength optical properties ofuncoated flame-generated soot

Abstract. Optical properties of flame-generated black carbon (BC) containing soot particles were quantified at multiple wavelengths for particles produced using two different flames, a methane diffusion flame and an ethylene premixed flame. Measurements were made for: (i) nascent soot particles, (ii) thermally denuded nascent particles, and (iii) particles that were coated then thermally denuded, leading to collapse of the initially lacy, fractal-like morphology. The measured mass absorption coefficients (MAC) depended on soot maturity and generation, but were similar between flames for similar conditions. For mature soot, here corresponding to particles with volume-equivalent diameters > ~ 160 nm, the MAC and absorption Angstrom exponent values were independent of particle collapse while the single scatter albedo increased. The MAC values for these larger particles were also size-independent. Effective, theory-specific complex refractive index ( RI ) values are derived from the observations with two widely-used methods: Lorenz-Mie theory and the Rayleigh-Debye-Gans (RDG) approximation. Mie theory systematically under-predicts the observed absorption cross-sections at all wavelengths for larger particles (with x > 0.9) independent of the complex RI used, while RDG provides good agreement. Importantly, this implies that the use of Mie theory within air quality and climate models, as is common, likely leads to under-predictions in the absorption by BC, with the extent of under-prediction depending on the assumed BC size distribution and complex RI used. We suggest that it is more appropriate to assume a constant, size-independent (but wavelength-specific) MAC to represent absorption by uncoated BC particles within models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

Loss of 'complexity' and aging. Potential applications of fractals and chaos theory to senescence

The concept of "complexity," derived from the field of nonlinear dynamics, can be adapted to measure the output of physiologic processes that generate highly variable fluctuations resembling "chaos." We review data suggesting that physiologic aging is associated with a generalized loss of such complexity in the dynamics of healthy organ system function and hypothesize that such loss of complexity leads to an impaired ability to adapt to physiologic stress. This hypothesis is supported by observations showing an age-related loss of complex variability in multiple physiologic processes including cardiovascular control, pulsatile hormone release, and electroencephalographic potentials. If further research supports this hypothesis, measures of complexity based on chaos theory and the related geometric concept of fractals may provide new ways to monitor senescence and test the efficacy of specific interventions to modify the age-related decline in adaptive capacity.

Non-NASA Center↗
DOE OSTI2018

Measurement and modeling of the multiwavelength optical properties of uncoated flame-generated soot

Optical properties of flame-generated black carbon (BC) containing soot particles were quantified at multiple wavelengths for particles produced using two different flames: a methane diffusion flame and an ethylene premixed flame. Measurements were made for (i) nascent soot particles,(ii) thermally denuded nascent particles, and (iii) particles that were coated and then thermally denuded, leading to the collapse of the initiallylacy, fractal-like morphology. The measured mass absorption coefficients(MACs) depended on soot maturity and generation but were similar between flames for similar conditions. For mature soot, here corresponding to particles with volume-equivalent diameters > ~ 160 nm, the MAC and absorption Ångström exponent (AAE) values were independent of particle collapse while the single-scatter albedo increased. The MAC values for these larger particles were also size-independent. The mean MAC value at 532 nm for larger particles was 9.1±1.1 m 2 g -1 , about 17 % higher than that recommended by Bond and Bergstrom (2006), and the AAE was close to unity. Effective, theory-specific complex refractive index(RI) values are derived from the observations with two widely used methods:Lorenz–Mie theory and the Rayleigh–Debye–Gans (RDG) approximation. Mietheory systematically underpredicts the observed absorption cross sections at all wavelengths for larger particles (with x >0.9 ) independent of the complex RI used, while RDG provides good agreement. (The dimensionless size parameter x = π d p / λ , where d p is particle diameter and λ is wavelength.) Importantly, this implies that the use of Mie theory within air quality and climate models, as is common, likely leads to under predictions in the absorption by BC, with the extent of underprediction depending on the assumed BC size distribution and complex RI used. We suggest that it is more appropriate to assume a constant,size-independent (but wavelength-specific) MAC to represent absorption by uncoated BC particles within models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

The spin-state energetics of six Fe(II) molecular complexes are computed using the linear-response Hubbard U approach within DFT. The adiabatic energy differences, ΔE H-L , between the high-spin (S = 2) and the low-spin (S = 0) states are computed and compared with accurate-coupled cluster-corrected CASPT2 results. We show that DFT+U fails in correctly capturing the ground state for strong-field ligands yielding ΔE H-L that are almost constant throughout the molecular series. This bias toward high spin together with the metal/ligand charge transfer upon U correction are here quantified and explained using molecular orbital diagrams involving both σ- and π-bonding interactions. Furthermore, with increasing ligand-field strengths this bias also increases owing to the stronger molecular character of the metal/ligand Kohn–Sham orbitals thus resulting in large deviations from the reference larger than 4 eV. Smaller values of U can be employed to mitigate this effect and recover the right energetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Coupled-oscillator theory of dispersion and Casimir-Polder interactions

We address the question of the applicability of the argument theorem (of complex variable theory) to the calculation of two distinct energies: (i) the first-order dispersion interaction energy of two separated oscillators, when one of the oscillators is excited initially and (ii) the Casimir-Polder interaction of a ground-state quantum oscillator near a perfectly conducting plane. We show that the argument theorem can be used to obtain the generally accepted equation for the first-order dispersion interaction energy, which is oscillatory and varies as the inverse power of the separation r of the oscillators for separations much greater than an optical wavelength. However, for such separations, the interaction energy cannot be transformed into an integral over the positive imaginary axis. If the argument theorem is used incorrectly to relate the interaction energy to an integral over the positive imaginary axis, the interaction energy is non-oscillatory and varies as r{sup −4}, a result found by several authors. Rather remarkably, this incorrect expression for the dispersion energy actually corresponds to the nonperturbative Casimir-Polder energy for a ground-state quantum oscillator near a perfectly conducting wall, as we show using the so-called “remarkable formula” for the free energy of an oscillator coupled to a heat bath [G. W. Ford, J. T. Lewis, and R. F. O’Connell, Phys. Rev. Lett. 55, 2273 (1985)]. A derivation of that formula from basic results of statistical mechanics and the independent oscillator model of a heat bath is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Taming supersymmetric defects in 3d–3d correspondence

Here, we study knots in 3d Chern-Simons theory with complex gauge group $SL(N,\mathbb{C})$, in the context of its relation with 3d $\mathcal{N}=2$ theory (the so-called 3d-3d correspondence). The defect has either co-dimension 2 or co-dimension 4 inside the 6d $(2,0)$ theory, which is compactified on a 3-manifold $\hat{M}$. We identify such defects in various corners of the 3d-3d correspondence, namely in 3d $SL(N,\mathbb{C})$ Chern-Simons theory, in 3d $\mathcal{N}=2$ theory, in 5d $\mathcal{N}=2$ super Yang-Mills theory, and in the M-theory holographic dual. We can make quantitative checks of the 3d-3d correspondence by computing partition functions at each of these theories. This Letter is a companion to a longer paper, which contains more details and more results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Removing spurious reflections from CFD solutions by using the Complex Cepstrum

The Complex Cepstrum is shown to remove spurious reflections from artificial boundaries in computational fluid dynamic (CFD) solutions. First, the Complex Cepstrum theory is presented. A model time sequence consisting of a direct signal and reflections is analyzed theoretically with the Complex Cepstrum, and it is shown that the direct signal uncontaminated by reflections may be recovered in the time domain. Next, the Complex Cepstrum is applied to one- and three-dimensional CFD solutions, and spurious reflections from the boundary conditions are removed. By eliminating spurious reflections introduced by artificial boundary conditions, the applicability of CFD methods to aeroacoustic problems is greatly enhanced.

Meadows, Kristine R.↗
DOE OSTI2018

Real homotopy theory and supersymmetric quantum mechanics

In the context of observing string backgrounds, much work has been devoted to the question of how similar a general quantum field theory (specifically, a two-dimensional superconformal field theory) is to a sigma model. Put differently, one would like to know how well or poorly one can understand the physics of string backgrounds in terms of concepts of classical geometry. Much attention has also been given of late to the question of how geometry can be encoded in a microscopic physical description that makes no explicit reference to space and time. We revisit the first question and review both well-known and less well-known results about geometry and sigma models from the perspective of dimensional reduction to supersymmetric quantum mechanics. The consequences of arising as the dimensional reduction of a d -dimensional theory for the resulting quantum mechanics are explored. In this context, we reinterpret the minimal models of rational (more precisely, complex) homotopy theory as certain supersymmetric Fock spaces, with unusual actions of the supercharges. The data of the Massey products appear naturally as supersymmetric vacuum states that are entangled between different degrees of freedom. This connection between entanglement and geometry is, as far as we know, not well known to physicists. In addition, we take note of an intriguing numerical coincidence in the context of string compactification on hyper-Kähler eight-manifolds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory combined with a density-functional theory description of the interacting molecules. The individual interaction energy decompositions revealed no particular change in the stabilisation pattern as compared to smaller dimer systems at equilibrium structures. This demonstrates that, to some extent, the qualitative description of the interaction of small dimer systems may be extrapolated to larger systems, a method that is widely used in force-fields in which the total interaction energy is decomposed into atom-atom contributions. A comparison of the binding energies with accurate experimental reference values from Grimme, the latter including thermodynamic corrections from semiempirical calculations, has shown a fairly good agreement to within the error range of the reference binding energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Application of transonic slender body theory to bodies of varying complexity

Transonic flows over several bodies of varying complexity including a simple wing-body combination and the Shuttle Orbiter have been modeled with the use of slender body theory. Flows with various angles of attack have been considered. Also some off-body flow calculations were conducted. For attached flows, the calculations predicted the pressure results with good accuracy.

Rajagopal, Karunamurthy↗