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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Deep Green: Structural and Functional Genomic Characterization of Conserved Unannotated Green Lineage Proteins

Our overall objective is to improve and increase functional and structural predictions for a growing number of plant proteins of unknown structure and function (the Deep Green proteins), and to make our predictive data useful and accessible to the larger research community. The project is divided into five major objectives which include 1) Assembly and curation of Deep Green candidate protein sets; 2) in silico structural and functional predictions and network analyses; 3) assembly and validation of reverse genetic resources in Chlamydomonas reinhardtii (Chlamydomonas); 4) high throughput functional genomics characterization and prioritization in Chlamydomonas; and 5) structural validation of selected candidates and functional validation in two important reference plant species, Arabidopsis thaliana (Arabidopsis) and Setaria viridis (Setaria).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

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

A GREEN'S FUNCTION APPROACH FOR DETERMINING DOSE RATES FOR SMALL GRAM QUANTITIES IN SHIPPING PACKAGINGS

The Small Gram Quantity (SGQ) concept is based on the understanding that small amounts of hazardous materials, in this case radioactive materials (RAM), are significantly less hazardous than large amounts of the same materials. This paper describes a methodology designed to estimate an SGQ for several neutron and gamma emitting isotopes that can be shipped in a package in compliance with 10 CFR Part 71 external radiation level limits regulations. The neutron and photon sources were calculated using both ORIGEN-S and RASTA. The response from a unit source in each neutron and photon group was calculated using MCNP5 with each unshielded and shielded container configuration. Effects of self-shielding on both neutron and photon response were evaluated by including either plutonium oxide or iron in the source region for the case with no shielded container. For the cases of actinides mixed with light elements, beryllium is the bounding light element. The added beryllium (10 to 90 percent of the actinide mass) in the cases studied represents between 9 and 47 percent concentration of the total mixture mass. For beryllium concentrations larger than 50 percent, the increase in the neutron source term and dose rate tend to increase at a much lower rate than at concentrations lower than 50%. The intimately mixed actinide-beryllium form used in these models is very conservative and thus the limits presented in this report are practical bounds on the mass that can be safely shipped. The calculated dose rate from one gram of each isotope was then used to determin the maximum amount of a single isotope that could be shipped in the Model 9977 Package (or packagings having the same or larger external dimensions as well as similar structural materials) and have the external radiation level within the regulatory dose limits at the surface of the package. The estimates of the mass limits presented would also serve as conservative limits for both the Models 9975 and 9978 packages. If a package contains a mixture of isotopes, the acceptability for shipment can be determined by a sum of fractions approach. It should be noted that the SGQ masses presented in this report represent limits that would comply with the external radiation limits under 10CFR Part 71. They do not necessarily bound lower limits that may be required to comply with other factors such as heat load of the package.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Continuum limit of electrostatic gyrokinetic absolute equilibrium

Electrostatic gyrokinetic absolute equilibria with continuum velocity field are obtained through the partition function and through the Green function of the functional integral. The new results justify and explain the prescription for quantization/discretization or taking the continuum limit of velocity. The mistakes in the Appendix D of our earlier work [J.-Z. Zhu and G. W. Hammett, Phys. Plasmas 17, 122307 (2010)] are explained and corrected. If the lattice spacing for discretizing velocity is big enough, all the invariants could concentrate at the lowest Fourier modes in a negative-temperature state, which might indicate a possible variation of the dual cascade picture in 2D plasma turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Instanton dominance over $a_s$ at low momenta from lattice QCD simulations at $N_f=0$, $N_f=2+1$ and $N_f=2+1+1$

We report on an instanton-based analysis of the gluon Green functions in the Landau gauge for low momenta; in particular we use lattice results for αs in the symmetric momentum subtraction scheme (MOM) for large-volume lattice simulations. We have exploited quenched gauge field configurations, Nf = 0, with both Wilson and tree-level Symanzik improved actions, and unquenched ones with Nf = 2 + 1 and Nf = 2 + 1 + 1 dynamical flavors (domain wall and twisted-mass fermions, respectively).We show that the dominance of instanton correlations on the low-momenta gluon Green functions can be applied to the determination of phenomenological parameters of the instanton liquid and, eventually, to a determination of the lattice spacing.We furthermore apply the Gradient Flow to remove short-distance fluctuations. The Gradient Flow gets rid of the QCD scale, ΛQCD, and reveals that the instanton prediction extents to large momenta. For those gauge field configurations free of quantum fluctuations, the direct study of topological charge density shows the appearance of large-scale lumps that can be identified as instantons, giving access to a direct study of the instanton density and size distribution that is compatible with those extracted from the analysis of the Green functions.

Athenodorou, Andreas↗
DOE OSTI2014

Convergence of Feynman integrals in Coulomb gauge QCD

At 2-loop order, Feynman integrals in the Coulomb gauge are divergent over the internal energy variables. Nevertheless, it is known how to calculate the effective action, provided that the external gluon fields are all transverse. We show that, for the two-gluon Greens function as an example, the method can be extended to include longitudinal external fields. The longitudinal Greens functions appear in the BRST identities. As an intermediate step, we use a flow gauge, which interpolates between the Feynman and Coulomb gauges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Evolution of finite viscous disks with time-independent viscosity

We find Green functions for the accretion disk with fixed outer radius and time-independent viscosity. With the Green functions, a viscous evolution of the disk with any initial conditions can be described. Two types of inner boundary conditions are considered: the zero stress tensor and the zero accretion rate. The variable mass inflow at the outer radius can also be included. The well-known exponential decline of the accretion rate is a part of the solution with the inner zero stress tensor. The solution with the zero central accretion rate is applicable to disks around stars whose magnetosphere's boundary exceeds the corotation radius. Using the solution, the viscous evolution of disks in some binary systems can be studied. We apply the solution with zero inner stress tensor to outbursts of short-period X-ray transients during the time around the peak. It is found that for the Kramers’ regime of opacity and the initial surface density proportional to the radius, the rise time to the peak is t{sub rise}≈0.15 r{sub out}{sup 2}/ν{sub out} and the e-folding time of the decay is t{sub exp}≈0.45 r{sub out}{sup 2}/ν{sub out}. Comparison to non-stationary α-disks shows that both models with the same value of viscosity at the outer radius produce similar behavior on the viscous time-scale. For six bursts in X-ray novae, which exhibit fast-rise–exponential-decay and are fitted by the model, we find a way to restrict the turbulent parameter α.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Simulation of optical response functions in molecular junctions

Here, we discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in a form convenient for the implementation of Green function techniques, and their expressions in terms of pseudoparticle nonequilibrium Green functions are proposed. The formulation allows to account for both intramolecular interactions and hybridization of molecular states with those of contacts. Within a generic model and utilizing two-dimensional optical spectroscopy as an example, the methodology is compared with exact simulations and is shown to work where the traditional Liouville space approach fails.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Non-equilibrium tunneling in zigzag graphene nanoribbon break-junction results in spin filtering

Spintronic devices promise new faster and lower energy-consumption electronic systems. Graphene, a versatile material and candidate for next generation electronics, is known to possess interesting spintronic properties. In this paper, by utilizing density functional theory and non-equilibrium green function formalism, we show that Fano resonance can be generated by introducing a break junction in a zigzag graphene nanoribbon (ZGNR). Using this effect, we propose a new spin filtering device that can be used for spin injection. Our theoretical results indicate that the proposed device could achieve high spin filtering efficiency (over 90%) at practical fabrication geometries. Furthermore, our results indicate that the ZGNR break junction lattice configuration can dramatically affect spin filtering efficiency and thus needs to be considered when fabricating real devices. Our device can be fabricated on top of spin transport channel and provides good integration between spin injection and spin transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Dynamics of straight vortex filaments in a Bose–Einstein condensate with the Gaussian density profile

The dynamics of interacting quantized vortex filaments in a rotating Bose–Einstein condensate existing in the Thomas–Fermi regime at zero temperature and obeying the Gross–Pitaevskii equation has been considered in the hydrodynamic “nonelastic” approximation. A noncanonical Hamilton equation of motion for the macroscopically averaged vorticity has been derived for a smoothly inhomogeneous array of filaments (vortex lattice) taking into account spatial nonuniformity of the equilibrium density of the condensate, which is determined by the trap potential. The minimum of the corresponding Hamiltonian describes the static configuration of the deformed vortex lattice against the preset density background. The condition of minimum can be reduced to a nonlinear second-order partial differential vector equation for which some exact and approximate solutions are obtained. It has been shown that if the condensate density has an anisotropic Gaussian profile, the equation of motion for the averaged vorticity has solutions in the form of a vector exhibiting a nontrivial time dependence, but homogeneous in space. An integral representation has also been obtained for the matrix Green function that determines the nonlocal Hamiltonian of a system of several quantized vortices of an arbitrary shape in a Bose–Einstein condensate with the Gaussian density. In particular, if all filaments are straight and oriented along one of the principal axes of the ellipsoid, we have a finitedimensional reduction that can describe the dynamics of the system of pointlike vortices against an inhomogeneous background. A simple approximate expression is proposed for the 2D Green function with an arbitrary density profile and is compared numerically with the exact result in the Gaussian case. The corresponding approximate equations of motion, describing the long-wavelength dynamics of interacting vortex filaments in condensates with a density depending only on transverse coordinates, have been derived.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

The STAG code: A fully relativistic super transition array calculation using Green’s functions

Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic effects are important in both the electronic structure and the details of opacity spectra. We extend our previously described superconfiguration and super transition array capabilities (Gill et al., 2023) to include a fully relativistic formalism. Further, the use of hybrid bound-continuum supershells in our superconfigurations demonstrates the importance of a consistent treatment of bound and continuum electrons in dense plasma opacities, and we expand the discussion of these consequences to include issues associated with equation of state and electron correlations between bound and continuum electrons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Non-equilibrium magnetic interactions in strongly correlated systems

We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin dynamics. We derive expressions for dynamical exchange parameters in terms of non-equilibrium electronic Green functions and self-energies, which can be computed, e.g., with the methods of time-dependent dynamical mean-field theory. Moreover, we find that a correct description of the system requires, in addition to exchange, a new kind of magnetic interaction, that we name twist exchange, which formally resembles Dzyaloshinskii–Moriya coupling, but is not due to spin–orbit, and is actually due to an effective three-spin interaction. Our theory allows the evaluation of the related time-dependent parameters as well. -- Highlights: •We develop a theory for magnetism of strongly correlated systems out of equilibrium. •Our theory is suitable for laser-induced ultrafast magnetization dynamics. •We write time-dependent exchange parameters in terms of electronic Green functions. •We find a new magnetic interaction, a “twist exchange”. •We give general expressions for magnetic noise in itinerant-electron systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electron transport property of cobalt-centered porphyrin-armchair graphene nanoribbon (AGNR) junction

We have investigated the electron transport properties of Cobalt-centered (Co-centered) porphyrin molecule using the density functional theory and non-equilibrium greens function method. Here we have reported transmission coefficient as well as current voltage characteristics of Co-centered porphyrine molecule connected between armchair graphene nanoribbons. It has been found that at low bias region i.e., 0 V to 0.3 V it does not contribute any current. Gradual increase of bias voltage results different order of magnitude of current in different bias region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗