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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

On boundary fusion and functional relations in the Baxterized affine Hecke algebra

We construct boundary type operators satisfying fused reflection equation for arbitrary representations of the Baxterized affine Hecke algebra. These operators are analogues of the fused reflection matrices in solvable half-line spin chain models. We show that these operators lead to a family of commuting transfer matrices of Sklyanin type. We derive fusion type functional relations for these operators for two families of representations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Structural characterization of Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} as a function of temperature using neutron powder diffraction and extended X-ray absorption fine structure techniques

The structure of Bi{sub 2}Te{sub 3} (Seebeck coefficient Standard Reference Material (SRM™ 3451)) and the related phase Sb{sub 2}Te{sub 3} have been characterized as a function of temperature using the neutron powder diffraction (NPD) and the extended X-ray absorption fine structure (EXAFS) techniques. The neutron structural studies were carried out from 20 K to 300 K for Bi{sub 2}Te{sub 3} and from 10 K to 298 K for Sb{sub 2}Te{sub 3}. The EXAFS technique for studying the local structure of the two compounds was conducted from 19 K to 298 K. Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} are isostructural, with a space group of R3{sup ¯}m. The structure consists of repeated quintuple layers of atoms, Te2-M-Te1-M-Te2 (where M = Bi or Sb) stacking along the c-axis of the unit cell. EXAFS was used to examine the bond distances and static and thermal disorders for the first three shells of Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} as a function of temperature. The temperature dependencies of thermal disorders were analyzed using the Debye and Einstein models for lattice vibrations. The Debye and Einstein temperatures for the first two shells of Bi{sub 2}Te{sub 3} are similar to those of Sb{sub 2}Te{sub 3} within the uncertainty in the data. However, the Debye and Einstein temperatures for the third shell of Bi-Bi are significantly lower than those of the third shell of Sb-Sb. The Einstein temperature for the third shell is consistent with a soft phonon mode in both Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3}. The lower Einstein temperature of Bi-Bi relative to Sb-Sb is consistent with the lower value of thermal conductivity of Bi{sub 2}Te{sub 3} relative to Sb{sub 2}Te{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Photo-induced refractive index and topographical surface gratings in functionalized nanocarbon solid film

We demonstrate that a single-walled carbon nanotube network noncovalently coupled with a pyrene-modified azo-benzene chromophore functions as a host matrix for a broad range of photo-orientation and photomechanical effects. The chromophore could be efficiently reoriented through repeated trans-cis-trans isomerization under linearly polarized 480 nm light, with Δn of 0.012 at 650 nm and fast characteristic rise-times of 0.12 s. Erasable phase diffraction gratings could also be written, with permanent surface relief gratings forming at sufficiently long irradiation times. In addition to demonstrating a mechanism for photo-manipulation of single-walled carbon nanotubes, these results show photo-orientation of chromophores in azo-functionalized single-walled carbon nanotube networks as a path towards the photosensitive tuning of the electrostatic environment of the nanotube.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Assessing the utility of phase-space-localized basis functions: Exploiting direct product structure and a new basis function selection procedure

In this paper we show that it is possible to use an iterative eigensolver in conjunction with Halverson and Poirier’s symmetrized Gaussian (SG) basis [T. Halverson and B. Poirier, J. Chem. Phys. 137, 224101 (2012)] to compute accurate vibrational energy levels of molecules with as many as five atoms. This is done, without storing and manipulating large matrices, by solving a regular eigenvalue problem that makes it possible to exploit direct-product structure. These ideas are combined with a new procedure for selecting which basis functions to use. The SG basis we work with is orders of magnitude smaller than the basis made by using a classical energy criterion. We find significant convergence errors in previous calculations with SG bases. For sum-of-product Hamiltonians, SG bases large enough to compute accurate levels are orders of magnitude larger than even simple pruned bases composed of products of harmonic oscillator functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function

Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green’s function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. In this study, to shed some light onto the iterative nature of the Green’s function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study

The iron oxyhydroxide lepidocrocite (g-FeOOH) is an abundant mineral critical to a number of chemical and technological applications. Of particular interest is the ground state and nite temperature magnetic order, and the subsequent impact this has upon crystal properties. The magnetic properties, investigated in this work are governed primarily through superexchange interactions, and have been calculated using density functional theory and cluster expansion methods. Quantication of these exchange terms has facilitated the determination of the ground state magneto-crystalline structure and subsequent calculation of its lattice constants, elastic moduli, cohesive enthalpy, and electronic density of states. Further, using a collinear magnetic conguration model, the magnetic heat capacity versus temperature has been studied and the Neel temperature obtained.

Pope, Daniel J.↗
DOE OSTI2022

Fresnel zone plate point spread function approximation for zeroth order mitigation in millimetric field of view x-ray imaging

High spatial and temporal resolution x-ray radiography images are required at the National Ignition Facility (NIF) for high-energy density experiments. One technique that is in development to achieve the required resolution uses Fresnel zone plate (FZP) optics to image an object that is backlit by an x-ray source. The multiple FZP diffraction orders do not focus on the same plane, which increases the background and reduces the contrast. Understanding the point spread function of the different diffraction orders will allow the prediction of the expected background using simulations. We find that the two-dimensional point spread function of the FZP can be approximated by the addition of a sharp Gaussian with a disk. This allowed for the estimation of the background in NIF experimental images of Rayleigh–Taylor spikes and their interpretation. An alternative design of FZP is discussed to allow the inclusion of a zeroth order blocker to reduce the background.

Do, A. (ORCID:0000000174372147)↗
DOE OSTI2016

Assignment of function to a domain of unknown function: DUF1537 is a new kinase family in catabolic pathways for acid sugars

Using a large-scale “genomic enzymology” approach, we ( i ) assigned novel ATP-dependent four-carbon acid sugar kinase functions to members of the DUF1537 protein family (domain of unknown function; Pfam families PF07005 and PF17042) and ( ii ) discovered novel catabolic pathways for d -threonate, l -threonate, and d -erythronate. The experimentally determined ligand specificities of several solute binding proteins (SBPs) for TRAP (tripartite ATP-independent permease) transporters for four-carbon acids, including d -erythronate and l -erythronate, were used to constrain the substrates for the catabolic pathways that degrade the SBP ligands to intermediates in central carbon metabolism. Sequence similarity networks and genome neighborhood networks were used to identify the enzyme components of the pathways. Conserved genome neighborhoods encoded SBPs as well as permease components of the TRAP transporters, members of the DUF1537 family, and a member of the 4-hydroxy- l -threonine 4-phosphate dehydrogenase (PdxA) oxidative decarboxylase, class II aldolase, or ribulose 1,5-bisphosphate carboxylase/oxygenase, large subunit (RuBisCO) superfamily. Because the characterized substrates of members of the PdxA, class II aldolase, and RuBisCO superfamilies are phosphorylated, we postulated that the members of the DUF1537 family are novel ATP-dependent kinases that participate in catabolic pathways for four-carbon acid sugars. We determined that ( i ) the DUF1537/PdxA pair participates in a pathway for the conversion of d -threonate to dihydroxyacetone phosphate and CO 2 and ( ii ) the DUF1537/class II aldolase pair participates in pathways for the conversion of d -erythronate and l -threonate (epimers at carbon-3) to dihydroxyacetone phosphate and CO 2 . As a result, the physiological importance of these pathways was demonstrated in vivo by phenotypic and genetic analyses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

THE LUMINOSITY FUNCTION OF FERMI-DETECTED FLAT-SPECTRUM RADIO QUASARS

Fermi has provided the largest sample of {gamma}-ray-selected blazars to date. In this work we use a complete sample of flat spectrum radio quasars (FSRQs) detected during the first year of operation to determine the luminosity function (LF) and its evolution with cosmic time. The number density of FSRQs grows dramatically up to redshift {approx}0.5-2.0 and declines thereafter. The redshift of the peak in the density is luminosity dependent, with more luminous sources peaking at earlier times; thus the LF of {gamma}-ray FSRQs follows a luminosity-dependent density evolution similar to that of radio-quiet active galactic nuclei. Also, using data from the Swift Burst Alert Telescope we derive the average spectral energy distribution (SED) of FSRQs in the 10 keV-300 GeV band and show that there is no correlation between the luminosity at the peak of the {gamma}-ray emission component and its peak frequency. Using this luminosity-independent SED with the derived LF allows us to predict that the contribution of FSRQs to the Fermi isotropic {gamma}-ray background is 9.3{sup +1.6}{sub -1.0}% ({+-}3% systematic uncertainty) in the 0.1-100 GeV band. Finally we determine the LF of unbeamed FSRQs, finding that FSRQs have an average Lorentz factor of {gamma} = 11.7{sup +3.3}{sub -2.2}, that most are seen within 5 Degree-Sign of the jet axis, and that they represent only {approx}0.1% of the parent population.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

THE SDSS-II SUPERNOVA SURVEY: PARAMETERIZING THE TYPE Ia SUPERNOVA RATE AS A FUNCTION OF HOST GALAXY PROPERTIES

Using data from the Sloan Digital Sky Supernova Survey-II (SDSS-II SN Survey), we measure the rate of Type Ia supernovae (SNe Ia) as a function of galaxy properties at intermediate redshift. A sample of 342 SNe Ia with 0.05 < z < 0.25 is constructed. Using broadband photometry and redshifts, we use the PEGASE.2 spectral energy distributions to estimate host galaxy stellar masses and recent star formation rates (SFRs). We find that the rate of SNe Ia per unit stellar mass is significantly higher (by a factor of {approx}30) in highly star-forming galaxies compared to passive galaxies. When parameterizing the SN Ia rate (SNR{sub Ia}) based on host galaxy properties, we find that the rate of SNe Ia in passive galaxies is not linearly proportional to the stellar mass; instead an SNR{sub Ia}{proportional_to}M{sup 0.68} is favored. However, such a parameterization does not describe the observed SNR{sub Ia} in star-forming galaxies. The SNR{sub Ia} in star-forming galaxies is well fitted by SNR{sub Ia} = (0.41 {+-} 0.15) Multiplication-Sign 10{sup -10} M{sup 0.72{+-}0.15} + (0.65 {+-} 0.25) Multiplication-Sign 10{sup -3}SFR{sup 1.01{+-}0.22} (statistical errors only), where M is the host galaxy stellar mass (in M{sub Sun }) and SFR is the SFR (in M{sub Sun} yr{sup -1}). We show that our results, for SNe Ia in passive galaxies, are consistent with those at higher redshifts (favoring SNR{sub Ia}{proportional_to}M) when accounting for the difference in the ages of our galaxies. This suggests that the rate of SNe Ia is correlated with the age of the stellar population. The MLCS extinction parameter, A{sub V} , is similar in passive and moderately star-forming galaxies, but we find indications that it is smaller, on average, in highly star-forming galaxies. This result appears to be driven by a deficit of the reddest (A{sub V} > 0.15) SNe Ia in highly star-forming galaxies. We consider that the high levels of dust in these systems may be obscuring the reddest and faintest SNe Ia.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Impacts of nitrogen addition on switchgrass root-associated diazotrophic community structure and function

ABSTRACT Cellulosic bioenergy crops, like switchgrass (Panicum virgatum), have potential for growth on lands unsuitable for food production coupled with potential for climate mitigation. Sustainability of these systems lies in identifying conditions that promote high biomass yields on marginal lands under low-input agricultural practices. Associative nitrogen fixation (ANF) is a potentially important nitrogen (N) source for these crops, yet ANF contributions to plant N, especially under fertilizer N addition are unclear. In this study, we assess structure (nifH) and function (ANF) of switchgrass root-associated diazotrophic communities to long-term and short-term N additions using soil from three marginal land sites. ANF rates were variable and often unexpectedly high, sometimes 10× greater than reported in the literature, and did not respond in repeatable ways to long-term or short-term N. We found few impacts of N addition on root-associated diazotrophic community structure or membership. Instead, we found a very consistent root-associated diazotrophic community even though switchgrass seeds were germinated in soil from field sites with distinct diazotrophic communities. Ultimately, this work demonstrates that root-associated diazotrophic communities have the potential to contribute to switchgrass N demands, independent of N addition, and this may be driven by selection of the diazotrophic community by switchgrass roots.

Microbiology↗
DOE OSTI2015

Electronic and magnetic properties of T i 4 O 7 predicted by self-interaction-corrected density functional theory

Understanding electronic properties of substoichiometric phases of titanium oxide such as Magneli phase Ti 4 O 7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magneli phase Ti 4 O 7 together with rutile TiO 2 and Ti 2 O 3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic (AF) ground state in the low temperature (LT) phase, and we explain energy difference with a competing AF state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust in a wide range of modeled isotropic strain. We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t 2g orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. Furthermore, the electronic properties of all these phases can be reasonably well described by applying ASIC with a "standard" value for transition metal oxides of the empirical parameter alpha of 0.5 representing the magnitude of the applied self-interaction correction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Two-dimensional ferroelectric topological insulators in functionalized atomically thin bismuth layers

We introduce a class of two-dimensional (2D) materials that possess coexisting ferroelectric and topologically insulating orders. Such ferroelectric topological insulators (FETIs) occur in noncentrosymmetric atomic layer structures with strong spin-orbit coupling (SOC). Here, we showcase a prototype 2D FETI in an atomically thin bismuth layer functionalized by CH 2 OH, which exhibits a large ferroelectric polarization that is switchable by a ligand molecule rotation mechanism and a strong SOC that drives a band inversion leading to the topologically insulating state. An external electric field that switches the ferroelectric polarization also tunes the spin texture in the underlying atomic lattice. Moreover, the functionalized bismuth layer exhibits an additional quantum order driven by the valley splitting at the K and K' points in the Brillouin zone stemming from the symmetry breaking and strong SOC in the system, resulting in a remarkable state of matter with the simultaneous presence of the quantum spin Hall and quantum valley Hall effect. These phenomena are predicted to exist in other similarly constructed 2D FETIs, thereby offering a unique quantum material platform for discovering novel physics and exploring innovative applications.

2-dimensional systems↗