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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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Premature saturation in strongly magnetic systems explained by model with nonuniform magnon modes, applying time dependent Green functions
Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.
Problem of collisionless, fully ionized single component plasma treated by means of Green function
We present preliminary work on propagating model uncertainty into the estimation of the time domain source time functions of the seismic source. Our method is based on an estimated model covariance function, which we estimate from the data. The model covariance function is then used to construct a suite of surrogate Greens functions which we use in a Monte Carlo type inversion scheme. The result is a probability density function of the six independent source time functions, each of which corresponds to an individual component of the seismic moment tensor. We compare the results of our method with those obtained using a computationally expensive finite difference Monte Carlo method and find that our new method produces results that are deficient in low frequencies. The advantage of our new method, which we term the Karhunen-Loeve Monte Carlo (KLMC) method, is that is several orders of magnitude faster than our current method, which uses a finite difference scheme to produce the suite of forward models.
The spectral methods of vegetation analysis not only measure herbage biomass on a nondestructive basis but also can be adapted to aircraft and satellite devices to map the spatial distribution over an area in an efficient and economical fashion. This study reviews the ground-based in situ field spectrometry in the 0.350-0.800 micron region of the spectrum. A statistical analysis of in situ spectroreflectance data from sample plots of the shortgrass prairie shows that green biomass, chlorophyll concentration, and leaf water content are directly interrelated to that composite property of the plot which is called functioning green biomass. Spectrocorrelation data indicate the spectral regions of optimum sensitivity for a remote estimation of the green biomass, chlorophyll, and leaf water content. The near-infrared region of the spectrum shows a high positive spectrocorrelation to these three sample parameters, regardless of the amount of standing dead vegetation.
The Hartree-Fock generalized Kadanoff-Baym ansatz (HF-GKBA) offers an approximate numerical procedure for propagating the two-time nonequilibrium Green's function (NEGF). Here, using the GW self-energy, we compare the HF-GKBA to exact results for a variety of systems with long- and short-range interactions, different two-body interaction strengths, and various nonequilibrium preparations. We find excellent agreement between the HF-GKBA and exact time evolution in models when more realistic long-range exponentially decaying interactions are considered. Furthermore, this agreement persists for long times and for intermediate to strong interaction strengths. In large systems, HF-GKBA becomes prohibitively expensive for long-time evolutions. For this reason, we look at the use of dynamical mode decomposition (DMD) to reconstruct long-time NEGF trajectories from a sample of the initial trajectory. Using no more than 16% of the total time evolution, we reconstruct the total trajectory with high fidelity. Our results show the potential for DMD to be used in conjunction with HF-GKBA to calculate long-time trajectories in large-scale systems.
Ffowcs Williams and Hawkings (1969) based their derivation of the fundamental equation of the sound generated by arbitrarily moving aerodynamic surfaces on the study of mass and momentum balance of a control volume imbedding a mathematical surface(s) exactly corresponding to real surface(s). These investigators also sketched an alternative method, employing generalized functions, for its derivation. This latter method, which was later developed by Farassat (1975), is purely mathematical and formal. Goldstein (1976) used the free-space Green function to produce an implicit derivation of the Ffowcs Williams and Hawkings equation. In the study presented here, Lowson's (1965) concept of moving point singularities is generalized to moving surface singularities, and a new derivation is given of the fundamental equation. The derivation is based on topological considerations of the underlying space, the fluid medium, and the integral properties of the Dirac delta function.
An analytical evaluation of the perturbations to mesoscale atmospheric flows induced by thermal inhomogeneities in the convective boundary layer is presented. The time evolution of these perturbations as a function of the intensity and of the horizontal and vertical scales of the diabatic forcing is studied. The problem is approached using Laplace transform theory for the time behavior and Green function theory for the spatial structure. Results show that the growth of the atmospheric perturbations closely follows the growth of the convective boundary layer; the transient being characterized by a number of inertia-gravity oscillations of decreasing intensity. The vertical scale is determined by the depth of the convective boundary layer; and the horizontal scale is determined by the local Rossby deformation radius. Sinusoidally periodic thermal forcing induce periodic atmospheric cells of the same horizontal scale. The intensity of mesoscale cells increases for increasing values of the wave number, reaches its maximum value when the wavelength of the forcing is of the order of the local Rossby radius, and then decreases as the wavelength of the forcing decreases.
A low-cost approach for stochastically sampling static exchange during time-dependent Hartree–Fock-type propagation is presented. This enables the use of an excellent hybrid density functional theory (DFT) starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn–Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations.
The theoretical and applied aspects of successive approximation techniques are considered for the determination of controls for nonlinear dynamical systems. Particular emphasis is placed upon the methods of contraction mappings and modified contraction mappings. It is shown that application of the Pontryagin principle to the optimal nonlinear regulator problem results in necessary conditions for optimality in the form of a two point boundary value problem (TPBVP). The TPBVP is represented by an operator equation and functional analytic results on the iterative solution of operator equations are applied. The general convergence theorems are translated and applied to those operators arising from the optimal regulation of nonlinear systems. It is shown that simply structured matrices and similarity transformations may be used to facilitate the calculation of the matrix Green functions and the evaluation of the convergence criteria. A controllability theory based on the integral representation of TPBVP's, the implicit function theorem, and contraction mappings is developed for nonlinear dynamical systems. Contraction mappings are theoretically and practically applied to a nonlinear control problem with bounded input control and the Lipschitz norm is used to prove convergence for the nondifferentiable operator. A dynamic model representing community drug usage is developed and the contraction mappings method is used to study the optimal regulation of the nonlinear system.
The interaction of the solar illumination angle and row azimuth angle of the measured reflectance factor (RF) of soybean canopies was investigated. Diurnal changes of nearly 140% were observed in the red wavelength region when canopies covered 64% of the soil. The amount of shadow observed was a function of the plant geometry and row width. As soil cover approached 100%, the diurnal changes diminished. A function tht describes the solar illumination angle with respect to the row azimuth explained most of the diurnal variation in the measured RF. Variation in near infrared response was much less and did not appear to be as strongly related to Sun-row angle interactions. The near infrared/red ratio was highly sensitive to Sun angle-row direction interactions, whereas the greenness function, utilizing all four spectral bands, was not.
Abstract The universal applicability of density functional approximations is limited by self-interaction error made by these functionals. Recently, a novel one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities was proposed. The locally scaled SIC (LSIC) method is exact for the one-electron densities, and unlike the well-known Perdew–Zunger SIC (PZSIC) method recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to PZSIC method as a special case when isoorbital indicator is set to the unity. Here, we present a numerical scheme that we have adopted to evaluate the Coulomb potential of the electron density scaled by the iso-orbital indicator required for the self-consistent LSIC calculations. After analyzing the behavior of the finite difference method (FDM) and the green function solution to the radial part of the Poisson equation, we adopt a hybrid approach that uses the FDM for the Coulomb potential due to the monopole and the GF for all higher-order terms. The performance of the resultant hybrid method is assessed using a variety of systems. The results show improved accuracy than earlier numerical schemes. We also find that, even with a generic set of radial grid parameters, accurate energy differences can be obtained using a numerical Coulomb solver in standard density functional studies.
Recently developed free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter has been applied for studying L-shell opacity of iron and chromium at T = 182 eV. We use Mermin–Kohn–Sham density functional theory with a ground-state and a fully temperature-dependent generalized gradient approximation exchange-correlation (XC) functionals. It is demonstrated that the role of XC at such a high-T is negligible due to the total free-energy of interacting system being dominated by the noninteracting free-energy term in agreement with estimations for the homogeneous electron gas. Furthermore, our DFT predictions are compared to the radiative emissivity and opacity of dense plasmas model, to the real-space Greens function method, and to experimental measurements. Good agreement is found between all three theoretical methods, and in the bound–continuum region for Cr when compared to the experiment, while the discrepancy between direct DFT calculations and the experiment for Fe remains essentially the same as for plasma-physics models.
Hydrometallurgical recycling of spent lithium-ion batteries is among the most promising recovery approaches. The current hydrometallurgical method for battery recycling faces challenges such as complex separation and precipitation processes, and environmental concerns from the use of caustic inorganic acid and hazardous hydrogen peroxide. Our proposed modified method, namely polyol-metallurgy, uses citric acid in ethylene glycol as dual-function green solution to overcome these obstacles. This bifunctional solution leaches valuable metal ions from cathode materials (e.g., LiCoO 2 ), and then acts as chelating agents to selectively precipitate cobalt through an esterification reaction, without the need for additional precipitation agents. The leaching efficiency of cobalt and lithium reaches 99.55% and 97.65%, respectively, and more than 96% of cobalt could be directly self-precipitated and recovered. Further, the unique characteristics of the dual-function solution also avoids impurities from Al foils and PVDF/carbon black films, enabling the simple separation process. Therefore, the process can be completed in one-pot system with efficient leaching, separation and coprecipitation, making it more efficient and feasible for operation than existing alternatives.
Abstract Nanocelluloses, nanoscale cellulosic particles or fibrils, are an appealing class of nanomaterials with enormous potential for sustainable development. They have great promise to target some of the 17 Sustainable Development Goals outlined by the United Nations. Nanocelluloses are derived from the most abundant biopolymer in the world, cellulose, which have multiple hydroxyl groups on their surface, enabling a vast range of chemical modifications. The interplay between the chemical structure and physicochemical properties of nanocelluloses is crucial to engineering the next generation of green, functional nanomaterials. In this review paper, we provide a comprehensive account of the structure–property relationships in nanocelluloses, which may establish the basis for the design of precision bio‐based materials. Chemical modifications of nanocelluloses, including hydrolysis, oxidation, esterification, amidation, and polymer grafting, provide an array of chemical and physical properties that open opportunities in a diverse spectrum of applications. We review how chemical modifications affect the physicochemical properties of nanocelluloses, such as thermal stability, hydrophobicity, and dispersibility in nonpolar media. Understanding nanocellulose chemical structure–property relationships is integral to the development of sustainable material platforms based on the most renewable biopolymer on earth.
We describe numerous properties of the Sachdev-Ye-Kitaev model for complex fermions with N $\gg$ 1 flavors and a global U(1) charge. We provide a general definition of the charge in the ( G, Σ) formalism, and compute its universal relation to the infrared asymmetry of the Green function. The same relation is obtained by a renormalization theory. The conserved charge contributes a compact scalar field to the effective action, from which we derive the many-body density of states and extract the charge compressibility. We compute the latter via three distinct numerical methods and obtain consistent results. Finally, we present a two dimensional bulk picture with free Dirac fermions for the zero temperature entropy.
We report the conductance calculation of metallic nanowires of different metals under the application of a tensile force. The elongation induced by the tensile force was simulated by means of the canonical Monte Carlo method combined with the embedded atom method to compute the energy of the system. We studied nanowires composed of Ag, Au, Pt and Cu. The conductance was calculated by means of the Landauer formula and the non-equilibrium Green function formalism. As previously verified experimentally and using other simulation techniques, the conductance is quantized. In addition to this, we have found that there is a strong correlation between the magnitude of the conductance and the width of the nanowire at its thinnest point. Conductance histograms were analyzed for all the different metals.
In this work, we demonstrate a method for constructing the Solov'ev equilibrium with any given 2D shape surrounded by a vacuum region using external poloidal field coils, based on the method previously developed by T. Xu and R. Fitzpatrick [Nuclear Fusion, 59, 064002 (2019)]. The computational domain consists of two parts: the plasma region, where the solution is the same as the Solov'ev solution, and the vacuum region, where the magnetic field generated by external coils as well as plasma current is determined using the Green function method through a matching condition near the separatrix. However, the method is not limited to the Solov'ev equilibrium in particular. In conclusion, the accuracy, efficiency, and robustness of such a scheme suggest that this method may be applied to the 2D shaping of a tokamak plasma with a vacuum region using external coils in general.