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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

First-order quantum phase transitions: Test ground for emergent chaoticity, regularity and persisting symmetries

We present a comprehensive analysis of the emerging order and chaos and enduring symmetries, accompanying a generic (high-barrier) first-order quantum phase transition (QPT). The interacting boson model Hamiltonian employed, describes a QPT between spherical and deformed shapes, associated with its U(5) and SU(3) dynamical symmetry limits. A classical analysis of the intrinsic dynamics reveals a rich but simply-divided phase space structure with a Hénon–Heiles type of chaotic dynamics ascribed to the spherical minimum and a robustly regular dynamics ascribed to the deformed minimum. The simple pattern of mixed but well-separated dynamics persists in the coexistence region and traces the crossing of the two minima in the Landau potential. A quantum analysis discloses a number of regular low-energy U(5)-like multiplets in the spherical region, and regular SU(3)-like rotational bands extending to high energies and angular momenta, in the deformed region. These two kinds of regular subsets of states retain their identity amidst a complicated environment of other states and both occur in the coexistence region. A symmetry analysis of their wave functions shows that they are associated with partial U(5) dynamical symmetry (PDS) and SU(3) quasi-dynamical symmetry (QDS), respectively. The pattern of mixed but well-separated dynamics and the PDS or QDS characterization of the remaining regularity, appear to be robust throughout the QPT. Effects of kinetic collective rotational terms, which may disrupt this simple pattern, are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Particle quantum states with indefinite mass and neutrino oscillations

In this work we develop a mathematical formalism which allows obtaining oscillation formula for neutrino of any energy. We demonstrate that in the ultra-relativistic limit the results obtained in this new approach agree with the previously used phenomenological theory which is only applicable to ultra-relativistic neutrinos. To this end we do the following. The Hilbert spaces of particle states are constructed in such a way that the neutrinos are combined in a multiplet with its components being considered as different quantum states of a single particle. The same is done for the charged leptons and the down- and up-type quarks. In the theory based on the Lagrangian of the fermion sector of the Standard Model modified in accordance with this construction, the phenomenon of neutrino oscillations arises as a direct consequence of the general principles of quantum field theory. Using the example of the pion decay, when the resulting neutrino has to be ultra-relativistic, it is shown that the neutrino states produced in the decay process can be described by a superposition of states with different masses and identical canonical momenta with very high accuracy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Ligands representing important functional groups of natural organic matter facilitate Fe redox transformations and resulting binding environments

Functional groups in natural organic matter have the potential to interact with and stabilize iron (Fe) redox species (ferric, ferrous) through complexation reactions. Iron complexes with cysteine, arginine and histidine are used to investigate the extent to which specific functional groups present in these amino acids might hinder the oxidation of Fe 2+ or promote the reduction of Fe 3+ . Iron complexes are synthesized by addition of ferrous or ferric salts to cysteine, arginine and histidine solutions at pH 7. The Fe-amino acid complexes are analysed using X-ray Absorption Spectroscopy (XAS), theoretical CTM4XAS (Charge Transfer Multiplet for XAS) calculations, and vibrational spectroscopy (FTIR and Raman). In addition, oxidation of the amino acids is determined by linear sweep voltammetry and chemical equilibrium modeling is used to predict the speciation of Fe in complexes with the amino acids. It is observed the extent of Fe redox transformation is affected by the electron donating capability of the ligand with which Fe reacts. In particular, the extent of Fe 3+ reduction is related to the oxidation of the ligand with 80, 14 and 0% Fe 3+ reduction by cysteine, arginine and histidine, respectively. Conversely, Fe 2+ is preserved by cysteine (80%) > arginine (77%) > histidine (62%). The chemical forms of Fe in these mixed Fe oxidation-state systems include Fe-organic complexes and Fe precipitates. XAS and vibrational spectroscopy indicate thiol-S and amino-N bind Fe in complexes with cysteine. While amino-N and guanidyl-N functional groups of arginine bind Fe, carboxylate-O binding and the formation of Fe precipitates are only observed when Fe 3+ is the predominant redox species. Whereas Fe precipitates seem to prevail in Fe(III)-histidine, distinct organic (Fe—O/N—C) and mineral (Fe—O—Fe) or mixed organic-mineral (Fe(O/N—C) x (O—Fe) y ) coordination environments occur in Fe(II)-histidine with ~60% Fe 2+ ; in either case, Fe—N(imidazole) binding is not evident. The ligand atoms to which Fe binds and the inherent reduction capacity of the ligand appear to mediate Fe redox transformations. The proportion of ferric iron (Fe 3+ ) seems to determine whether a precipitate forms. Consistent with spectroscopic data, chemical equilibrium modeling using experimental solution conditions and fractional Fe 2+ and Fe 3+ concentrations obtained from CTM4XAS predict the formation of Fe(II)- and Fe(III)-amino acid complexes and hydrolyzed Fe species; these calculations however also predict the formation of Fe oxide precipitates in all Fe complexes. The results presented in this study help to explain the co-occurrence of Fe 2+ and Fe 3+ in natural environments where organic matter is present. They also highlight the role specific organic functional groups play on the formation and stabilization of Fe(II, III)-organic complexes and precipitates, and thus on the Fe redox cycle which affects Fe bioavailability and mobility in terrestrial and subsurface environments.

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

In-flight decay spectroscopy of exotic light nuclei

In-flight-decay spectroscopy is discussed, including its advantages and disadvantages. In particular the use of in-flight-decay spectroscopy for the study of two-proton decay along isobaric multiplets in highlighted.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Relating quark mixing neutrino mixing and {delta}{sub lep}

It is proposed that all flavor mixing is caused by the mixing of the three quark and lepton families with vectorlike fermions in 5+5-bar multiplets of SU(5). The entire 3 Multiplication-Sign 3 complex mass matrix of the neutrinos M{sub {nu}} is then found to have a simple expression in terms of two complex parameters and an overall scale. Thus, all the presently unknown neutrino parameters are predicted. The best fits are for {theta}{sub atm} Less-Than-Or-Equivalent-To 40 Degree-Sign The leptonic Dirac CP phase is found to be somewhat greater than {pi}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Minimal SUSY SO(10) and Yukawa unification

The minimal supersymmetric (SUSY) SO(10) model, where only two Higgs multiplets {l_brace}10 Circled-Plus 126-bar{r_brace} are utilized for Yukawa couplings with matter fields, can nicely fit the neutrino oscillation parameters as well as charged fermion masses and mixing angles. In the fitting of the fermion mass matrix data, the largest element in the Yukawa coupling with the 126-bar -plet Higgs (Y{sup 126}) is found to be of order one, so that the right see-saw scale should be provided by Higgs vacuum expectation values (VEVs) of {beta}(10{sup 14}GeV). This fact causes a serious problem, namely, the gauge coupling unification is spoiled because of the presence of many exotic Higgs multiples emerging at the see-saw scale. In order to solve this problem, we consider a unification between bottom-quark and tau Yukawa couplings (b - {tau} Yukawa coupling unification) at the grand unified theory (GUT) scale, due to threshold corrections of superpartners to the Yukawa couplings at the 1 TeV scale. When the b - {tau} Yukawa coupling unification is very accurate, the largest element in Y{sub 126} can become {beta}(0.01), so that the right see-saw scale is realized by the GUT scale VEV and the usual gauge coupling unification is maintained. Since the b - {tau} Yukawa unification alters the Yukawa coupling data at the GUT scale, we re-analyze the fitting of the fermion mass matrix data by taking all the relevant free parameters into account. Unfortunately, we find that no parameter region shows up to give a nice fit for the current neutrino oscillation data and therefore, the usual picture of the gauge coupling unification cannot accommodate the fermion mass matrix data fitting in our procedure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Neutrino masses in SU(4){sub L}⊗U(1){sub X} gauge models

Neutrino masses are obtained within SU(4){sub L}⊗U(1){sub X} electroweak gauge models with spontaneous symmetry breaking by simply exploiting the tree level realization of certain dimension-five effective operators. The scalar sector needs not to be enlarged, since these operators are constructed as direct products among scalar multiplets already existing in the model. There is a unique generic matrix for Yukawa couplings in the neutrino sector, while the charged leptons are already in their diagonal basis. The experimentally observed phenomenology in the neutrino sector is obtained as a natural consequence of this particular approach.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Magnetism of perovskite cobaltites with Kramers rare-earth ions

The band-gap insulators RECoO{sub 3} (RE = Nd{sup 3+}, Sm{sup 3+}, and Dy{sup 3+}) with Co{sup 3+} ions stabilized in the non-magnetic low-spin state have been investigated by specific heat measurements. The experiments evidence an antiferromagnetic ordering of the rare earths with Néel temperature of T{sub N} = 1.25, 1.50, and 3.60 K for NdCoO{sub 3}, SmCoO{sub 3}, and DyCoO{sub 3}, respectively. With increasing external field, the lambda peak in specific heat, indicative of the transition, shifts to lower temperatures and vanishes for field of about 3 T. Starting from this point, a broader Schottky peak is formed, centered in 1 K range, and its position is moved to higher temperatures proportionally to applied field. The origin of the peak is in Zeeman splitting of the ground Kramers doublet, and the gradual shift with field defines effective g-factors for the rare-earth pseudospins in studied compounds. The results obtained are confronted with the calculations of crystal field splitting of the rare-earth multiplets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

New type of N = 4 supersymmetric quantum mechanics

We overview a new type of supersymmetric quantum mechanics models based on the worldline realizations of the supergroup SU(2|1). Our main focus is on the models associated with the chiral multiplets (2,4,2). Considering two nonequivalent deformations of the standard N = 4, d = 1 superspace, we define the relevant chiral superfields and construct their SU(2|1) invariant actions. We give off- and on-shell descriptions of these models and perform their quantization. The basic peculiarities of such models and interrelations between them are briefly discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Large N phase transitions in massive N = 2 gauge theories

Using exact results obtained from localization on S{sup 4}, we explore the large N limit of N = 2 super Yang-Mills theories with massive matter multiplets. In this talk we discuss two cases: N = 2* theory, describing a massive hypermultiplet in the adjoint representation, and super QCD with massive quarks. When the radius of the four-sphere is sent to infinity these theories are described by solvable matrix models, which exhibit a number of interesting phenomena including quantum phase transitions at finite 't Hooft coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Preparations for the motional Stark effect diagnostic on EAST

Measurement and control of the current profile is essential for high performance and steady state operation of Experimental Advanced Superconducting Tokamak (EAST). For this purpose, a conventional Motional Stark Effect (MSE) diagnostics utilizing photoelastic modulators is proposed and investigated. The pilot experiment includes one channel to verify the feasibility of MSE, whose sightline intersects with Neutral Beam Injection at major radius of R = 2.12 m. A beam splitter is adopted for simultaneous measurements of Stark multiplets and their polarization directions. A simplified simulation code was also developed to explore the Stark splitting spectra. Finally, the filter is optimized based on the viewing geometry and neutral beam parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Spectroscopic characterization of some Cu(II) complexes

3-hydroxy-4-methoxy benzaldehyde semicarbazone (HMBS) is a biologically active compound which has several potential donor sites. This compound has been used for complexation with Cu(II) ions to synthesize complexes of general formula [Cu(HMBS){sub 2}X{sub 2}] where X is Cl{sup −}, NO{sub 3}{sup −} and CH{sub 3}COO{sup −}. Cu(II) is a d{sup 9} system for which {sup 2}D term is generated. Under O{sub h} symmetry, this term splits into {sup 2}E{sub g} and {sup 2}T{sub 2g}. the ground term {sup 2}Eg is doubly degenerate and hence suffers strong Jahn-Teller effect and accordingly the further splitting of terms occur to lower the symmetry from perfect O{sub h}. Here, the ligand occupies four planar positions while the two axial positions have been varied by using different ions like Cl{sup −}, NO{sub 3}{sup −} and CH{sub 3}COO{sup −}. These variations on the axial positions also add to the distortion in O{sub h} symmetry. Under strong distortion, the electronic spectral band splits into multiplets exhibiting tetragonal distortion in complexes. The extent of distortion has been derived by the derivation of the two radial parameters D{sub s} and D{sub t} from electronic spectral bands. The ESR spectra of complexes reveal the real position of the only unpaired electron of the d{sup 9} system in complexes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

Using a recently proposed equation for NMR nuclear magnetic shielding for molecules with unpaired electrons [A. Soncini and W. Van den Heuvel, J. Chem. Phys. 138, 021103 (2013)], equations for the temperature (T) dependent isotropic shielding for multiplets with an effective spin S equal to 1/2, 1, 3/2, 2, and 5/2 in terms of electron paramagnetic resonance spin Hamiltonian parameters are derived and then expanded in powers of 1/T. One simplifying assumption used is that a matrix derived from the zero-field splitting (ZFS) tensor and the Zeeman coupling matrix (g-tensor) share the same principal axis system. The influence of the rhombic ZFS parameter E is only investigated for S = 1. Expressions for paramagnetic contact shielding (from the isotropic part of the hyperfine coupling matrix) and pseudo-contact or dipolar shielding (from the anisotropic part of the hyperfine coupling matrix) are considered separately. The leading order is always 1/T. A temperature dependence of the contact shielding as 1/T and of the dipolar shielding as 1/T{sup 2}, which is sometimes assumed in the assignment of paramagnetic chemical shifts, is shown to arise only if S ≥ 1 and zero-field splitting is appreciable, and only if the Zeeman coupling matrix is nearly isotropic (Δg = 0). In such situations, an assignment of contact versus dipolar shifts may be possible based only on linear and quadratic fits of measured variable-temperature chemical shifts versus 1/T. Numerical data are provided for nickelocene (S = 1). Even under the assumption of Δg = 0, a different leading order of contact and dipolar shifts in powers of 1/T is not obtained for S = 3/2. When Δg is not very small, dipolar and contact shifts both depend in leading order in 1/T in all cases, with sizable contributions in order 1/T{sup n} with n = 2 and higher.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Local existence of N=1 supersymmetric gauge theory in four Dimensions

In this paper, we shall prove the local existence of N=1 supersymmetry gauge theory in 4 dimension. We start from the Lagrangian for coupling chiral and vector multiplets with constant gauge kinetic function and only considering a bosonic part by setting all fermionic field to be zero at level equation of motion. We consider a U(n) model as isometry for scalar field internal geometry. And we use a nonlinear semigroup method to prove the local existence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes

Herein, we present the systematic, comparative computational study of the d − d transitions in a series of first row transition metal hexaaqua complexes, [M(H{sub 2}O){sub 6}]{sup n+} (M{sup 2+/3+} = V {sup 2+/3+}, Cr{sup 2+/3+}, Mn{sup 2+/3+}, Fe{sup 2+/3+}, Co{sup 2+/3+}, Ni{sup 2+}) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d{sup 2}, d{sup 4}, and low-spin d{sup 6} complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d{sup 5} complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.

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

A few words about resonances in the electroweak effective Lagrangian

Contrary to a widely spread believe, we have demonstrated that strongly coupled electroweak models including both a light Higgs-like boson and massive spin-1 resonances are not in conflict with experimental constraints on the oblique S and T parameters. We use an effective Lagrangian implementing the chiral symmetry breaking SU (2){sub L} ⊗ SU (2){sub R} → SU (2){sub L+R} that contains the Standard Model gauge bosons coupled to the electroweak Goldstones, one Higgs-like scalar state h with mass m{sub h} = 126 GeV and the lightest vector and axial-vector resonance multiplets V and A. We have considered the one-loop calculation of S and T in order to study the viability of these strongly-coupled scenarios, being short-distance constraints and dispersive relations the main ingredients of the calculation. Once we have constrained the resonance parameters, we do a first approach to the determination of the low energy constants of the electroweak effective theory at low energies (without resonances). We show this determination in the case of the purely Higgsless bosonic Lagrangian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study

Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

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

Green and red luminescence in co-precipitation synthesized Pr:LuAG nanophosphor

Pr:LuAG nanophosphor is an effective candidate in magnetic resonance imaging coupled positron emission tomography (MRI-PET) for medical imaging and scintillator applications. LuAG:Pr (0.05, 0.15 mol%) nanoscale ceramic powders were synthesized by co-precipitation method using urea as precipitant. Effect of antisite defect on structure and luminescence behavior was investigated. Pr:LuAG nanoceramic powders are found crystallized in cubic structure by high temperature calcination at 1400 °C and it shows antisite defect. HR-SEM analysis revealed spherically shaped Pr:LuAG nanoceramic particulate powders with ∼100 nm size. By the excitation at 450 nm, Pr:LuAG nanophosphor exhibit green to red luminescence in the wavelength range of 520 to 680 nm, which is originated from multiplet transition of Pr{sup 3+} ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗