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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Resolving the ($\mathscr{g}$-2)$_μ$ discrepancy with $\mathcal{F}$–SU(5) intersecting D-branes

A discrepancy between the measured anomalous magnetic moment of the muon (g - 2) μ and computed Standard Model value now stands at a combined 4.2σ following experiments at Brookhaven National Lab (BNL) and the Fermi National Accelerator Laboratory (FNAL). A solution to the disagreement is uncovered in flipped SU(5) with additional TeV-Scale vector-like 10 +$\bar{10}$ multiplets and charged singlet derived from local F-Theory, collectively referred to as $\mathcal {F}$-SU(5). Here we engage general No-Scale supersymmetry (SUSY) breaking in $\mathcal {F}$-SU(5) D-brane model building to alleviate the (g-2)μ. tension between the Standard Model and observations. A robust Δa μ (SUSY) is realized via mixing of M 5 and M 1X at the secondary SU(5) x U(1) X unification scale in $\mathcal {F}$-SU(5) emanating from SU(5) breaking and U(1) X flux effects. Calculations unveil Δa μ (SUSY) = 19.0-22.3 x 10 -10 for gluino masses of M($\tilde{g}$ = 2.25-2.56 TeV nd higgsino dark matter, aptly residing within the BNL+FNAL 1σ mean. This (g – 2)μ favorable region of the model space also generates the correct light Higgs boson mass and branching ratios of companion rare decay processes, and is further consistent with all LHC Run 2 constraints. Finally, we also examine the heavy SUSY Higgs boson in light of recent LHC searches for an extended Higgs sector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Small circle expansion for adjoint QCD 2 with periodic boundary conditions

We study 1 + 1-dimensional SU(N) gauge theory coupled to one adjoint multiplet of Majorana fermions on a small spatial circle of circumference L. Using periodic boundary conditions, we derive the effective action for the quantum mechanics of the holonomy and the fermion zero modes in perturbation theory up to order (gL) 3 . When the adjoint fermion mass-squared is tuned to g 2 N/(2π), the effective action is found to be an example of supersymmetric quantum mechanics with a nontrivial superpotential. We separate the states into the ℤN center symmetry sectors (universes) labeled by p = 0, . . . , N – 1 and show that in one of the sectors the supersymmetry is unbroken, while in the others it is broken spontaneously. These results give us new insights into the (1, 1) supersymmetry of adjoint QCD 2 , which has previously been established using light-cone quantization. When the adjoint mass is set to zero, our effective Hamiltonian does not depend on the fermions at all, so that there are 2 N−1 degenerate sectors of the Hilbert space. This construction appears to provide an explicit realization of the extended symmetry of the massless model, where there are 2 2N−2 operators that commute with the Hamiltonian. We also generalize our results to other gauge groups G, for which supersymmetry is found at the adjoint mass-squared g 2 h ∨ /(2π), where h ∨ is the dual Coxeter number of G.

effective field theories↗
DOE OSTI2015

Dark matter and gauged flavor symmetries

We investigate the phenomenology of flavored dark matter (DM). DM stability is guaranteed by an accidental Z 3 symmetry, a subgroup of the standard model (SM) flavor group that is not broken by the SM Yukawa interactions. We consider an explicit realization where the quark part of the SM flavor group is fully gauged. If the dominant interactions between DM and visible sector are through flavor gauge bosons, as we show for Dirac fermion flavored DM, then the DM mass is bounded between roughly 0.5 TeV and 5 TeV if the DM multiplet mass is split only radiatively. In general, however, no such relation exists. We demonstrate this using scalar flavored DM where the main interaction with the SM is through the Higgs portal. For both cases we derive constraints from flavor, cosmology, direct and indirect DM detection, and collider searches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Quantizing a solitonic string

Quite often the zero mode dynamics on solitonic vortices are described by a non-conformal effective world-sheet sigma model (WSSM). We address the problem of solitonic string quantization in this case. As well-known, only critical strings with conformal WSSMs are self-consistent in ultra-violet (UV) domain. Thus, we look for the appropriate UV completion of the low-energy non-conformal WSSM. We argue that for the solitonic strings supported in well-defined bulk theories the UV complete WSSM has a UV fixed point which can be used for string quantization. As an example, we consider BPS non- Abelian vortices supported by four-dimensional (4D) N = 2 SQCD with the gauge group U(N) and Nf quark multiplets where N f ≥ N. In addition to translational moduli the non-Abelian vortex under consideration carries orientational and size moduli. Their low- energy dynamics are described by a two-dimensional N = (2, 2) supersymmetric weighted model, namely, WCP (N, N f – N ). Given our UV completion of this WSSM we find its UV fixed point. The latter defines a superconformal WSSM. We observe two cases in which this conformal WSSM, combined with the free theory for four translational moduli, has ten-dimensional target space required for superstrings to be critical.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Extracting Chemical Information from XPS Spectra: A Perspective

Important mechanisms that lead to features, often complex, in X-ray photoelectron spectroscopy (XPS) spectra are defined and described. It is shown that there is much information in an XPS spectrum that can be obtained by examining these features rather than examining only the shifts of main peaks between different materials. These mechanisms are presented with a focus on describing the underlying chemical and physical phenomena responsible for features of the XPS and on showing how these XPS features can be related to the properties and electronic structure of the material studied. While it is necessary to consider certain quantum mechanical rules, the mathematical formalism is not discussed. However, a general awareness of multiplet splittings, which are a result of angular momentum coupling combined with ligand field and spin-orbit splittings, and of covalent mixings in the metal-ligand bond of oxides is essential to properly interpret the significance of XPS features. A conceptual framework of shake excitation from bonding to anti-bonding orbitals is introduced to provide an understanding of the significance of XPS satellites. While the coupling of theory and measurement is required to extract quantitative information from XPS, it may be possible to obtain useful qualitative information directly from features of the XPS spectra provided that one takes into account more than only shifts of the XPS binding energies.

Bagus, Paul S.↗
DOE OSTI2013

Mixed-Isotope Labeling with LC-IMS-MS for Characterization of Protein–Protein Interactions by Chemical Cross-Linking

Chemical cross-linking of proteins followed by proteolysis and mass spectrometric analysis of the resulting cross-linked peptides can provide insights into protein structure and protein-protein interactions. However, cross-linked peptides are by necessity of low stoichometry and have different physicochemical properties than linear peptides, routine unambiguous identification of the cross-linked peptides has remained difficult. To address this challenge, we demonstrated the use of liquid chromatography and ion mobility separations coupled with mass spectrometry in combination with a heavy-isotope labeling method. The combination of mixed-isotope cross-linking and ion mobility provided unique and easily interpretable spectral multiplet features for the intermolecular cross-linked peptides. Application of the method to two different homodimeric proteins - SrfN, a virulence factor from Salmonella Typhimurium and SO_2176, a protein of unknown function from Shewanella oneidensis- revealed several cross-linked peptides from both proteins that were identified with a low false discovery rate (estimated using a decoy approach). A greater number of cross-linked peptides were identified using ion mobility drift time information in the analysis than when the data were summed across the drift time dimension before analysis. The identified cross-linked peptides migrated more quickly in the ion mobility drift tube than the unmodified peptides.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Transition probabilities and radiative lifetimes of levels in F I

The electric dipole transition probabilities and the lifetimes of excited levels have been calculated using the weakest bound electron potential model theory (WBEPMT) and the quantum defect orbital theory (QDOT) in atomic fluorine. In the calculations, many of transition arrays included both multiplet and fine-structure transitions are considered. We employed Numerical Coulomb Approximation (NCA) wave functions and numerical non-relativistic Hartree-Fock (NRHF) wave functions for expectation values of radii in determination of parameters. The necessary energy values have been taken from experimental energy data in the literature. The calculated transition probabilities and lifetimes have been compared with available theoretical and experimental results. A good agreement with results in literature has been obtained. Moreover, some transition probability and the lifetime values not existing in the literature for some highly excited levels have been obtained using these methods.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Oscillator strengths for Be I

The electric dipole oscillator strengths for lines between some singlet and triplet levels have been calculated using the weakest bound electron potential model theory and the quantum defect orbital theory for Be I. In the calculations both multiplet and fine structure transitions are studied. We employed both the numerical Coulomb approximation method and numerical non-relativistic Hartree-Fock wavefunctions for expectation values of radii. The necessary energy values have been taken from experimental energy data in the literature. The calculated oscillator strengths have been compared with available theoretical results. A good agreement with the results in the literature has been obtained.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Non-abelian symmetries in tensor networks: A quantum symmetry space approach

A general framework for non-abelian symmetries is presented for matrix-product and tensor-network states in the presence of well-defined orthonormal local as well as effective basis sets. The two crucial ingredients, the Clebsch-Gordan algebra for multiplet spaces as well as the Wigner-Eckart theorem for operators, are accounted for in a natural, well-organized, and computationally straightforward way. The unifying tensor-representation for quantum symmetry spaces, dubbed QSpace, is particularly suitable to deal with standard renormalization group algorithms such as the numerical renormalization group (NRG), the density matrix renormalization group (DMRG), or also more general tensor networks such as the multi-scale entanglement renormalization ansatz (MERA). In this paper, the focus is on the application of the non-abelian framework within the NRG. A detailed analysis is presented for a fully screened spin- 3/2 three-channel Anderson impurity model in the presence of conservation of total spin, particle-hole symmetry, and SU(3) channel symmetry. The same system is analyzed using several alternative symmetry scenarios based on combinations of U(1){sub charge}, SU(2){sub spin}, SU(2){sub charge}, SU(3){sub channel}, as well as the enveloping symplectic Sp(6) symmetry. These are compared in detail, including their respective dramatic gain in numerical efficiency. In the Appendix, finally, an extensive introduction to non-abelian symmetries is given for practical applications, together with simple self-contained numerical procedures to obtain Clebsch-Gordan coefficients and irreducible operators sets. The resulting QSpace tensors can deal with any set of abelian symmetries together with arbitrary non-abelian symmetries with compact, i.e. finite-dimensional, semi-simple Lie algebras. - Highlights: Black-Right-Pointing-Pointer We introduce a transparent framework for non-abelian symmetries in tensor networks. Black-Right-Pointing-Pointer The framework was successfully applied within the numerical renormalization group. Black-Right-Pointing-Pointer Combinations of SU(N{<=}3) and Sp(6) are implemented and discussed in detail. Black-Right-Pointing-Pointer Non-abelian symmetries allow to speed up calculations by orders of magnitude. Black-Right-Pointing-Pointer The framework is equally applicable to other tensor networks such as DMRG or MERA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites

Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as Kα resonant inelastic X-ray scattering (RIXS), to the study of electronic structure in transition metal sites with emphasis on experimentally quantifying 3d orbital covalency. The specific sensitivities of K-edge XAS, L-edge XAS, and RIXS are discussed emphasizing the complementary nature of the methods. L-edge XAS and RIXS are sensitive to mixing between 3d orbitals and ligand valence orbitals, and to the differential orbital covalency (DOC), that is, the difference in the covalencies for different symmetry sets of the d orbitals. Both L-edge XAS and RIXS are highly sensitive to and enable separation of σ and π donor bonding and π back bonding contributions to bonding. Applying ligand field multiplet simulations, including charge transfer via valence bond configuration interactions, DOC can be obtained for direct comparison with density functional theory calculations and to understand chemical trends. Here, the application of RIXS as a probe of frontier molecular orbitals in a heme enzyme demonstrates the potential of this method for the study of metal sites in highly covalent coordination sites in bioinorganic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Web-based methods for X-ray and photoelectron spectroscopies

We present a simplified web-based application for simulating x-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple interface to simulate x-ray absorption spectroscopy, resonant inelastic x-ray scattering, and angle-resolved photoemission spectroscopy, incorporating the effects of local electronic interactions, which give rise to multiplets, spin-orbit coupling, crystal field effects, and ligand hybridization/charge transfer. Results can be obtained that highlight the key role of photon polarization.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Synthesis and characterization of the heavy-fermion compound CePtAl 4 Ge 2

Here, we report the synthesis of the Ce-based quaternary compound CePtAl 4 Ge 2 that crystallizes in the trigonal structure (space group R 3¯m, 166) with unit cell parameters, a = 4.1995(5) Å, c = 31.851(7) Å, and γ = 120°. Powder X-ray diffraction and energy dispersive X-ray spectroscopy show that CePtAl 4 Ge 2 (LaPtAl 4 Ge 2 ) is in a single, homogeneous phase. Magnetic susceptibility, electrical resistivity, and heat capacity measurements of CePtAl 4 Ge 2 show that it exhibits antiferromagnetic behavior below 2.3 K. The magnetic susceptibility for the magnetic field applied perpendicular (χ ab ) and parallel (χ c ) to the crystalline c-axis is very anisotropic, and the susceptibility ratio (χ ab /χ c ) reaches a maximum value of 10, indicating that the spin easy axis is within the Ce plane. The entropy recovered at T N is consistent with the doublet ground state of the crystal field split J = 5/2 multiplet of Ce 3+ ions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry structures. As a result, through crystal field calculations we also illustrate the crystal field ground state 4f multiplets of light lanthanides.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational tools for the simulation and analysis of spin-polarized EPR spectra

The EPR spectra of paramagnetic species induced by photoexcitation typically exhibit enhanced absorptive and emissive features resulting from sublevel populations that differ from thermal equilibrium. The populations and the resulting spin polarization of the spectra are dictated by the selectivity of the photophysical process generating the observed state. Simulation of the spin-polarized EPR spectra is crucial in the characterization of both the dynamics of formation of the photoexcited state as well as its electronic and structural properties. EasySpin, the simulation toolbox for EPR spectroscopy, now includes extended support for the simulation of the EPR spectra of spin-polarized states of arbitrary spin multiplicity and formed by a variety of different mechanisms, including photoexcited triplet states populated by intersystem crossing, charge recombination or spin polarization transfer, spin-correlated radical pairs created by photoinduced electron transfer, triplet pairs formed by singlet fission and multiplet states arising from photoexcitation in systems containing chromophores and stable radicals. In this paper, we highlight EasySpin’s capabilities for the simulation of spin-polarized EPR spectra on the basis of illustrative examples from the literature in a variety of fields ranging across chemistry, biology, material science and quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Chiral anomaly: From vacuum to Columbia plot

Here, we use a low-energy effective approach, the extended linear sigma model, to study realizations of the U(1) A anomaly with different operators, linear and quadratic in the ’t Hooft determinant. After discussing the parameterization in agreement with vacuum’s phenomenology, we investigate the influence of these different anomaly terms on the Columbia plot: the square of the ’t Hooft determinant favors a cross-over for small quark masses. Finally, we also discuss the extension of the ’t Hooft determinant to cases in which different mesonic multiplets interact with each other. Novel chiral anomalous interaction terms involving excited (pseudo)scalar states, pseudovector, and pseudotensor mesons are expressed via a mathematical extension of the determinant, denoted as a polydeterminant.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Luminescence of the elpasolite series M{sup I}{sub 2}M{sup II}MCl{sub 6} (M{sup I}=Cs, Rb; M{sup II}=Li, Na; M=Lu, Y, Sc, In) doped with europium using synchrotron radiation excitation

The excitation and emission spectra of a series of cubic hexachloroelpasolites doped with europium have been investigated using synchrotron radiation at 10 K. Besides the Eu{sup 3+} emission from {sup 5}D{sub J} (J=0-3) multiplets, emission from {sup 5}H{sub 3} is also observed for Cs{sub 2}NaIn{sub 0.995}Eu{sub 0.005}Cl{sub 6}, since the gap to the next lowest level is spanned by seven phonons. The excitation spectra of samples indicate impurities due to oxygen and divalent europium. Broad band emission from Eu{sup 2+} is reported from the crystalline samples grown in vacuum by the Bridgman process, with the maximum wavelength shifting to the red with increasing lattice parameter for the series Cs{sub 2}NaMCl{sub 6}:Eu{sup 2+} (M=Lu, Y, Eu). - Graphical abstract: Luminescence of Eu{sup 3+} and Eu{sup 2+} in elpasolite hosts under synchrotron radiation is observed and assigned. Highlights: Black-Right-Pointing-Pointer Synthesis of M{sup I}{sub 2}M{sup II}MCl{sub 6}-doped with europium. Black-Right-Pointing-Pointer 10 K spectra indicate broad bands due to Eu-O CT, Eu-Cl CT and Eu{sup 2+} transitions. Black-Right-Pointing-Pointer Ultraviolet emission from the {sup 3}H{sub 5} level of Eu{sup 3+}, not only restricted to fluorides. Black-Right-Pointing-Pointer Correlation between Eu{sup 2+} emission maximum and host lattice parameter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

NbF{sub 5} and TaF{sub 5}: Assignment of {sup 19}F NMR resonances and chemical bond analysis from GIPAW calculations

The {sup 19}F isotropic chemical shifts (δ{sub iso}) of two isomorphic compounds, NbF{sub 5} and TaF{sub 5}, which involve six nonequivalent fluorine sites, have been experimentally determined from the reconstruction of 1D {sup 19}F MAS NMR spectra. In parallel, the corresponding {sup 19}F chemical shielding tensors have been calculated using the GIPAW method for both experimental and DFT-optimized structures. Furthermore, the [M{sub 4}F{sub 20}] units of NbF{sub 5} and TaF{sub 5} being held together by van der Waals interactions, the relevance of Grimme corrections to the DFT optimization processes has been evaluated. However, the semi-empirical dispersion correction term introduced by such a method does not show any significant improvement. Nonetheless, a complete and convincing assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} is obtained, ensured by the linearity between experimental {sup 19}F δ{sub iso} values and calculated {sup 19}F isotropic chemical shielding σ{sub iso} values. The effects of the geometry optimizations have been carefully analyzed, confirming among other matters, the inaccuracy of the experimental structure of NbF{sub 5}. The relationships between the fluorine chemical shifts, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the length of the M–F bonds have been established. Additionally, for three of the {sup 19}F NMR lines of NbF{sub 5}, distorted multiplets, arising from {sup 1}J-coupling and residual dipolar coupling between the {sup 19}F and {sup 93}Nb nuclei, were simulated yielding to values of {sup 93}Nb–{sup 19}F {sup 1}J-coupling for the corresponding fluorine sites. - Graphical abstract: The complete assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} allow establishing relationships between the {sup 19}F δ{sub iso} values, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the length of the M–F bonds. Display Omitted - Highlights: • The {sup 19}F δ{sub iso} values of NbF{sub 5} and TaF{sub 5} have been determined. • The {sup 19}F chemical shielding tensors have been calculated using the GIPAW method. • A confident assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} is obtained. • The relationships between the {sup 19}Fδ{sub iso} values and the M–F bonds features are established.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗