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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Localization of a Bose-Fermi mixture in a bichromatic optical lattice

We study the localization of a cigar-shaped superfluid Bose-Fermi mixture in a quasiperiodic bichromatic optical lattice (OL) for interspecies attraction and intraspecies repulsion. The mixture is described by the Gross-Pitaevskii equation for the bosons, coupled to a hydrodynamic mean-field equation for fermions at unitarity. We confirm the existence of the symbiotic localized states in the Bose-Fermi mixture and Anderson localization of the Bose component in the interacting Bose-Fermi mixture on a bichromatic OL. The phase diagram in boson and fermion numbers showing the regions of the symbiotic and Anderson localization of the Bose component is presented. Finally, the stability of symbiotic and Anderson localized states is established under small perturbations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Interpretation of neutrino-matter interactions at low energies as contraction of gauge group of Electroweak Model

The very weak neutrino-matter interactions are explained with the help of the gauge group contraction of the standard Electroweak Model. The mathematical contraction procedure is connected with the energy dependence of the interaction cross section for neutrinos and corresponds to the limiting case of the Electroweak Model at low energies. Contraction parameter is connected with the universal Fermi constant of weak interactions and neutrino energy as j{sup 2}(s) = <##> } G F s $ /sqrt {G_F s} $ √(G{sub F}s) </##>.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Contraction of electroweak model and neutrino

The electroweak model, which lepton sector correspond to the contracted gauge group SU(2; j) Multiplication-Sign U(1), j {yields} 0, whereas boson and quark sectors are standard one, is suggested. The field space of the model is fibered under contraction in such a way that neutrino fields are in the fiber and all other fields are in the base. Properties of the fibered field space are understood in context of semi-Riemannian geometry. This model describes in a natural manner why neutrinos so rarely interact with matter, as well as why neutrino cross section increase with the energy. Dimensionfull parameter of the model is interpreted as neutrino energy. Dimensionless contraction parameter j at low energy is connected with the Fermi constant of weak interactions and is approximated as j{sup 2} Almost-Equal-To 10{sup -5}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Orbital dependent complications for close vs well-separated electrons in diradicals

We investigate two limits in open-shell diradical systems: O3, in which the interesting orbitals are in close proximity to one another, and (C21H13)2, where there is a significant spatial separation between the two orbitals. In accord with earlier calculations, we find that standard density-functional approximations do not predict the open-shell character for the former case but uniformly predict the open-shell character for the latter case. We trace the qualitatively incorrect behavior in O3 predicted by these standard density functional approximations to self-interaction error and use the Fermi–Löwdin-orbital-self-interaction-corrected formalism to determine accurate triplet, closed-shell singlet, and open-shell broken-spin-symmetry electronic configurations. Analysis of the resulting many-electron overlap matrices allows us to unambiguously show that the broken-spin-symmetry configurations do not participate in the representation of the Ms = 0 triplet states and allows us to reliably extract the singlet–triplet splitting in O3 by analyzing the energy as a function of Fermi-orbital-descriptor permutations. The results of these analyses predict the percentage of open-shell character in O3, which agrees well with conventional wavefunction-based methods. While these techniques are expected to be required in cases near the Coulson–Fischer point, we find that they will be less necessary in diradical systems with well-separated electrons, such as (C21H13)2. Results based on energies from self-interaction-corrected generalized gradient, local density, and Hartree–Fock approximations and experimental results are in generally good agreement for O3. These results help form the basis for deriving extended Heisenberg-like Hamiltonians that are needed for descriptions of molecular magnets when there are competing low-energy electronic configurations.

Chemistry↗
DOE OSTI2012

Contraction of electroweak model can explain the interactions neutrinos with matter

The very rare interactions neutrinos with matter and the dependence of the corresponding cross-section on neutrinos energy are explained as contraction of the gauge group of the Electroweak Model already at the level of classical gauge fields. Small contraction parameter is connected with the universal Fermi constant of weak interactions and neutrino energy as {sup 2}(s)=√(G{sub F{sup S}}).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Generation, Detection and characterization of Gas-Phase Transition Metal containing Molecules

The objective of this project was to generate, detect, and characterize small, gas-phase, metal containing molecules. In addition to being relevant to high temperature chemical environments (e.g. plasmas and combustion), gas-phase experiments on metal containing molecules serve as the most direct link to a molecular-level theoretical model for catalysis. Catalysis (i.e. the addition of a small about of recoverable material to control the rate and direction of a chemical reaction) is critical to the petroleum and pharmaceutical industries as well as environmental remediation. Currently, the majority of catalytic materials are based on very expensive metals such as platinum (Pt), palladium (Pd), iridium (Ir,) rhenium (Re), and rhodium (Rh). For example, the catalyst used for converting linear hydrocarbon molecules (e.g. hexane) to cyclic molecules (e.g. cyclohexane) is a mixture of Pt and Re suspended on alumina. It enables straight chain alkanes to be converted into branched-chain alkanes, cyclohexanes and aromatic hydrocarbons which are used, amongst other things, to enhance the octane number of petrol. A second example is the heterogeneous catalysis used in automobile exhaust systems to: a) decrease nitrogen oxide; b) reduce carbon monoxide; and c) oxidize unburned hydrocarbons. The exhaust is vented through a high-surface area chamber lined with Pt, Pd, and Rh. For example, the carbon monoxide is catalytically converted to carbon dioxide by reaction with oxygen. The research results from this work have been published in readily accessible journals1-28. The ground and excited electronic state properties of small metal containing molecules that we determine were: a) electronic state distributions and lifetimes, b) vibrational frequencies, c) bond lengths and angles, d) hyperfine interactions, e) permanent electric dipole moments, mel, and f) magnetic dipoles, μ m . In general terms, μ el , gives insight into the charge distribution and mm into the number and nature of the unpaired electrons. Analysis of the hyperfine interactions (i.e. Fermi-contact, nuclear electric quadrupole, etc.) is particularly insightful because it results from the interaction of nuclei with non-zero spin and the chemically important valence electrons. The bulk of the spectroscopic techniques used in these studies exploit the sensitivity of laser induced fluorescence (LIF) detection. The spectroscopic schemes employed include: a) cw and pulsed laser field-free(FF) excitation and dispersed LIF (DLIF); b) optical Stark; c) optical Zeeman; d) pump/probe microwave double resonance (PPMODR); e) fluorescence lifetimes, and f) resonant and non-resonant two-photon ionization TOF mass spectrometry. Vibrational spacing, force constants and electronic states distributions are derived from the analysis of pulsed dye laser excitation and DLIF spectra. Geometric structure (bond lengths and angles) and hyperfine parameters are derived from the analysis of cw-laser LIF and PPMODR spectra. Permanent electric dipole moments, mel,, and magnetic dipole moments, mm, are derived from the analysis of optical Stark and Zeeman spectra, respectively. Transition moments are derived from the analysis of radiative lifetimes. A supersonic molecular beam sample of these ephemeral molecules is generated by skimming the products of either a laser ablation/reaction source or a d.c. discharge source.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Exchange effects in Coulomb quantum plasmas: Dispersion of waves in 2D and 3D quantum plasmas

We describe quantum hydrodynamic equations with the Coulomb exchange interaction for three and two dimensional plasmas. Explicit form of the force densities are derived. We present non-linear Schrödinger equations (NLSEs) for the Coulomb quantum plasmas with the exchange interaction. We show contribution of the exchange interaction in the dispersion of the Langmuir, and ion-acoustic waves. We consider influence of the spin polarization ratio on strength of the Coulomb exchange interaction. This is important since exchange interaction between particles with same spin direction and particles with opposite spin directions are different. At small particle concentrations n{sub 0}≪10{sup 25}cm{sup −3} and small polarization the exchange interaction gives small decrease of the Fermi pressure. With increase of polarization role the exchange interaction becomes more important, so that it can overcome the Fermi pressure. The exchange interaction also decreases contribution of the Langmuir frequency. Ion-acoustic waves do not exist in limit of large polarization since the exchange interaction changes the sign of pressure. At large particle concentrations n{sub 0}≫10{sup 25}cm{sup −3} the Fermi pressure prevails over the exchange interaction for all polarizations. We obtain a similar picture for two dimensional quantum plasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr

In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3-d space (for an M-electron system) that can be loosely thought of as classical electron positions. The orbitals that minimize the DFT energy including the SIC are obtained by finding optimal positions for the FODs. In this paper, we present optimized FODs for the atoms from Li–Kr obtained using an unbiased search method and self-consistent FLO-SIC calculations. The FOD arrangements display a clear shell structure that reflects the principal quantum numbers of the orbitals. We describe trends in the FOD arrangements as a function of atomic number. FLO-SIC total energies for the atoms are presented and are shown to be in close agreement with the results of previous SIC calculations that imposed explicit constraints to determine the optimal local orbitals, suggesting that FLO-SIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints

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

Zero-field spin resonance in graphene with proximity-induced spin-orbit coupling

In this work we investigate collective spin excitations in graphene with proximity-induced spin-orbit coupling (SOC) of the Rashba and valley-Zeeman types, as it is the case, e.g., for graphene on transition-metal-dichalcogenide substrates. It is shown that, even in the absence of an external magnetic field, such a system supports collective spin modes, which correspond to coupled oscillations of the uniform and valley-staggered magnetizations. These modes can be detected via both zero-field electron spin resonance (ESR) and zero-field electric-dipole spin resonance (EDSR), with EDSR response arising solely due to Rashba SOC. We analyze the effect of electron-electron interaction within the Fermi-liquid kinetic equation and show that the interaction splits both the ESR and EDSR peaks into two. The magnitude of splitting and the relative weights of the resonances can be used to extract the spin-orbit coupling constants and many-body interaction parameters that may not be accessible by other methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A unified form of low-energy nodal electronic interactions in hole-doped cuprate superconductors

Using angle resolved photoemission spectroscopy measurements of Bi 2 Sr 2 CaCu 2 O 8+δ over a wide range of doping levels, we present a universal form for the non-Fermi liquid electronic interactions in the nodal direction in the exotic normal state phase. It is described by a continuously varying power law exponent versus energy and temperature (hence named a Power Law Liquid or PLL), which with doping varies smoothly from a quadratic Fermi Liquid in the overdoped regime, to a linear Marginal Fermi Liquid at optimal doping, to a non-quasiparticle non-Fermi Liquid in the underdoped regime. The coupling strength is essentially constant across all regimes and is consistent with Planckian dissipation. Using the extracted PLL parameters we reproduce the experimental optics and resistivity over a wide range of doping and normal-state temperature values, including the T* pseudogap temperature scale observed in the resistivity curves. This breaks the direct link to the pseudogapping of antinodal spectral weight observed at similar temperature scales and gives an alternative direction for searches of the microscopic mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Measuring Transverse Momentum Imbalance in MINERvA's Nuclear Targets

Introduction: Neutrino-nucleus interaction is complex convolution of many nuclear effects &rarr; Fermi motion &rarr; Final State Interactions: proton interacts with nucleus before leaving Separate out nuclear effects using transverse momentum projection and muon + proton final state [1][2] MINERvA’s Medium Energy run → study nuclear targets with high statistics Muon doesn’t interact with interaction nucleus. Coplanarity angle → proton deflection Boosting angle → other FSI effects

Kleykamp, Jeffrey↗
DOE OSTI2024

Relativistic Douglas–Kroll–Hess calculations of hyperfine interactions within first-principles multireference methods

A relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas–Kroll–Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods, including spin–orbit coupling in the Molcas/OpenMolcas package. This implementation is applied to calculate relativistic hyperfine coupling (HFC) parameters for atomic systems and diatomic radicals with valence s or d orbitals by systematically varying active space size in the restricted active space self-consistent field formalism with restricted active space state interaction for spin–orbit coupling. The DKH relativistic treatment of the hyperfine interaction reduces the Fermi contact contribution to the HFC due to the presence of kinetic factors that regularize the singularity of the Dirac delta function in the nonrelativistic Fermi contact operator. This effect is more prominent for heavier nuclei. As the active space size increases, the relativistic correction of the Fermi contact contribution converges well to the experimental data for light and moderately heavy nuclei. The relativistic correction, however, does not significantly affect the spin-dipole contribution to the hyperfine interaction. In addition to the atomic and molecular systems, the implementation is applied to calculate the relativistic HFC parameters for large trivalent and divalent Tb-based single-molecule magnets (SMMs), such as Tb(III)Pc2 and Tb(II)(CpiPr5)2 without ligand truncation using well-converged basis sets. In particular, for the divalent SMM, which has an unpaired valence 6s/5d hybrid orbital, the relativistic treatment of HFC is crucial for a proper description of the Fermi contact contribution. Even with the relativistic hyperfine Hamiltonian, the divalent SMM is shown to exhibit strong tunability of HFC via an external electric field (i.e., strong hyperfine Stark effect).

Chemistry↗
DOE OSTI2022

Anisotropic Two-Dimensional Disordered Wigner Solid

The interplay between the Fermi sea anisotropy, electron-electron interaction, and localization phenomena can give rise to exotic many-body phases. An exciting example is an anisotropic two-dimensional (2D) Wigner solid (WS), where electrons form an ordered array with an anisotropic lattice structure. Such a state has eluded experiments up to now as its realization is extremely demanding: First, a WS entails very low densities where the Coulomb interaction dominates over the kinetic (Fermi) energy. Attaining such low densities while keeping the disorder low is very challenging. Second, the low-density requirement has to be fulfilled in a material that hosts an anisotropic Fermi sea. Here, we report transport measurements in a clean (low-disorder) 2D electron system with anisotropic effective mass and Fermi sea. The data reveal that at extremely low electron densities, when the r s parameter, the ratio of the Coulomb to the Fermi energy, exceeds ≃ 38, the current-voltage characteristics become strongly nonlinear at small dc biases. Several key features of the nonlinear characteristics, including their anisotropic voltage thresholds, are consistent with the formation of a disordered, anisotropic WS pinned by the ubiquitous disorder potential.

42 ENGINEERING↗
DOE OSTI2020

Light cone dynamics in excitonic states of two-component Bose and Fermi gases

Herein we consider the non-equilibrium dynamics of two-component one dimensional quantum gases in the limit of extreme population imbalance where the minority species has but a single particle. We consider the situation where the gas is prepared in a state with a single spatially localized exciton: the single particle of the minority species is spatially localized while the density of the majority species in the vicinity of the minority particle sees a depression. Remarkably, we are able to consider cases where the gas contains on the order of $N$ = 100 particles, comparable to that studied in experiments on cold atomic gases. We are able to do so by exploiting the integrability of the gas together with the observation that the excitonic state can be constructed through a simple superposition of exact eigenstates of the gas. The number of states in this superposition, rather than being exponentially large in the number of particles, scales linearly with $N$. We study the evolution of such spatially localized states in both strongly interacting Bose and Fermi gases. The behavior of the light cones when the interaction strength and density of the gas is varied can be understood from exact results for the spin excitation spectrum in these systems. We argue that the light cone in both cases exhibits scaling collapse. However unique to the Bose gas, we show that the presence of gapped finite-momentum roton-like excitations provide the Bose gas dynamics with secondary light cones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Onset of a Pseudogap Regime in Ultracold Fermi Gases

We show, using an ab initio approach based on Quantum Monte Carlo technique, that the pseudogap regime emerges in ultracold Fermi gases close to the unitary point. We locate the onset of this regime at a value of the interaction strength corresponding to (k{sub F}a){sup -1}{approx_equal}-0.05 (a--scattering length). We determine the evolution of the gap as a function of temperature and interaction strength in the Fermi gas around the unitary limit and show that our results exhibit a remarkable agreement with the recent wave-vector resolved radio frequency spectroscopy data. Our results indicate that a finite temperature structure of the Fermi gas around unitarity is more complicated and involves the presence of the phase with preformed Cooper pairs, which, however, do not contribute to the long range order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Assembly of three-dimensional binary superlattices from multi-flavored particles

Binary superlattices constructed from nano- or micron-sized colloidal particles have a wide variety of applications, including the design of advanced materials. Self-assembly of such crystals from their constituent colloids can be achieved in practice by, among other means, the functionalization of colloid surfaces with single-stranded DNA sequences. However, when driven by DNA, this assembly is traditionally premised on the pairwise interaction between a single DNA sequence and its complement, and often relies on particle size asymmetry to entropically control the crystalline arrangement of its constituents. The recently proposed “multi-flavoring” motif for DNA functionalization, wherein multiple distinct strands of DNA are grafted in different ratios to different colloids, can be used to experimentally realize a binary mixture in which all pairwise interactions are independently controllable. Here we use various computational methods, including molecular dynamics and Wang–Landau Monte Carlo simulations, to study a multi-flavored binary system of micron-sized DNA-functionalized particles modeled implicitly by Fermi–Jagla pairwise interactions. We show how self-assembly of such systems can be controlled in a purely enthalpic manner, and by tuning only the interactions between like particles, demonstrate assembly into various morphologies. Although polymorphism is present over a wide range of pairwise interaction strengths, we show that careful selection of interactions can lead to the generation of pure compositionally ordered crystals. Additionally, we show how the crystal composition changes with the like-pair interaction strengths, and how the solution stoichiometry affects the assembled structures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Updated search for spectral lines from Galactic dark matter interactions with pass 8 data from the Fermi Large Area Telescope

Dark matter in the Milky Way may annihilate directly into γ rays, producing a monoenergetic spectral line. Therefore, detecting such a signature would be strong evidence for dark matter annihilation or decay. We search for spectral lines in the Fermi Large Area Telescope observations of the Milky Way halo in the energy range 200 MeV–500 GeV using analysis methods from our most recent line searches. The main improvements relative to previous works are our use of 5.8 years of data reprocessed with the Pass 8 event-level analysis and the additional data resulting from the modified observing strategy designed to increase exposure of the Galactic center region. Furthermore, we search in five sky regions selected to optimize sensitivity to different theoretically motivated dark matter scenarios and find no significant detections. In addition to presenting the results from our search for lines, we also investigate the previously reported tentative detection of a line at 133 GeV using the new Pass 8 data.

79 ASTRONOMY AND ASTROPHYSICS↗