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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 OSTI2012

The Secret Life of Quarks, Final Report for the University of North Carolina at Chapel Hill

This final report summarizes activities and results at the University of North Carolina as part of the the SciDAC-2 Project The Secret Life of Quarks: National Computational Infrastructure for Lattice Quantum Chromodynamics. The overall objective of the project is to construct the software needed to study quantum chromo- dynamics (QCD), the theory of the strong interactions of subatomic physics, and similar strongly coupled gauge theories anticipated to be of importance in the LHC era. It built upon the successful efforts of the SciDAC-1 project National Computational Infrastructure for Lattice Gauge Theory, in which a QCD Applications Programming Interface (QCD API) was developed that enables lat- tice gauge theorists to make effective use of a wide variety of massively parallel computers. In the SciDAC-2 project, optimized versions of the QCD API were being created for the IBM Blue- Gene/L (BG/L) and BlueGene/P (BG/P), the Cray XT3/XT4 and its successors, and clusters based on multi-core processors and Infiniband communications networks. The QCD API is being used to enhance the performance of the major QCD community codes and to create new applications. Software libraries of physics tools have been expanded to contain sharable building blocks for inclusion in application codes, performance analysis and visualization tools, and software for au- tomation of physics work flow. New software tools were designed for managing the large data sets generated in lattice QCD simulations, and for sharing them through the International Lattice Data Grid consortium. As part of the overall project, researchers at UNC were funded through ASCR to work in three general areas. The main thrust has been performance instrumentation and analysis in support of the SciDAC QCD code base as it evolved and as it moved to new computation platforms. In support of the performance activities, performance data was to be collected in a database for the purpose of broader analysis. Third, the UNC work was done at RENCI (Renaissance Computing Institute), which has extensive expertise and facilities for scientific data visualization, so we acted in an ongoing consulting and support role in that area.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Theoretical studies on membranes and non-platinum catalysts for polymer electrolyte fuel cells

Mechanism of proton transfer among high-density acid groups in the interface between organic and inorganic materials for polymer electrolyte fuel cells has been theoretically examined. It has been clearly shown that the interactions between the phosphate groups at the surface of the inorganic material, zirconium phosphate (ZrP), and the adsorbed water molecules are relatively large and a strong hydrogen-bond network is generated locally. Because of the strong interactions, water molecules can be attached to ZrP and the O–O distance becomes shorter than that in bulk water systems. Because of the short O–O distances and the delocalized charge of each atom, the activation energy of proton transfer at the ZrP surface decreases and causes high proton conductivity even under conditions of high temperature and low humidity. Based on the above studies, the origin of the high proton conductivity of hybrid electrolytes is also discussed. We will also discuss the mechanism of oxygen reduction reaction on non-platinum catalysts such as Ta{sub 3}N{sub 5}.

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

The shape of protein–polymer conjugates in dilute solution

ABSTRACT Protein–polymer conjugation can significantly affect many different aspects of protein behavior, ranging from their solution properties to their ability to form solution and bulk nanostructured materials. An underlying fundamental question is how the molecular design affects the shape of the conjugate and, consequently, its properties. This work measures the molecular configuration of model protein–polymer conjugates in dilute solution using small‐angle neutron scattering (SANS) and uses quantitative model fitting to understand the shape of the molecules. Form factor measurements of four model bioconjugates of the red fluorescent protein mCherry and the polymers poly( N ‐isopropylacrylamide), poly(hydroxypropyl acrylate), poly(oligoethylene glycol acrylate), and poly(ethylene glycol) show that these protein–polymer conjugates are well described by a recently developed scattering function for colloid–polymer conjugates that explicitly incorporates excluded volume interactions in the polymer configuration. In the regime where the protein does not exhibit strong interactions with the polymer, modeling the protein–polymer interactions using a purely repulsive Weeks–Chandler–Andersen potential also leads to a coarse‐grained depiction of the conjugate that agrees well with its scattering behavior. The coarse‐grained model can additionally be used for systems with varying protein–polymer interactions, ranging from purely repulsive to strongly attractive, which may be useful for conjugates with strong electrostatic or hydrophobic attractive interactions. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016, 54, 292–302

Lam, Christopher N.↗
DOE OSTI2013

The strain path dependence of plastic deformation response of AA5754: Experiment and modeling

This work presents modeling of experiments on a balanced biaxial (BB) pre-strained AA5754 alloy, subsequently reloaded uniaxially along the rolling direction and transverse direction. The material exhibits a complex plastic deformation response during the change in strain path due to 1) crystallographic texture, 2) aging (interactions between dislocations and Mg atoms) and 3) recovery (annihilation and re-arrangement of dislocations). With a BB prestrain of about 5 %, the aging process is dominant, and the yield strength for uniaxially deformed samples is observed to be higher than the flow stress during BB straining. The strain hardening rate after changing path is, however, lower than that for pre-straining. Higher degrees of pre-straining make the dynamic recovery more active. The dynamic recovery at higher strain levels compensates for the aging effect, and results in: 1) a reduction of the yield strength, and 2) an increase in the hardening rate of re-strained specimens along other directions. The yield strength of deformed samples is further reduced if these samples are left at room temperature to let static recovery occur. The synergistic influences of texture condition, aging and recovery processes on the material response make the modeling of strain path dependence of mechanical behavior of AA5754 challenging. In this study, the influence of crystallographic texture is taken into account by incorporating the latent hardening into a visco-plastic self-consistent model. Different strengths of dislocation glide interaction models in 24 slip systems are used to represent the latent hardening. Moreover, the aging and recovery effects are also included into the latent hardening model by considering strong interactions between dislocations and dissolved atom Mg and the microstructural evolution. These microstructural considerations provide a powerful capability to successfully describe the strain path dependence of plastic deformation behavior of AA5754.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Long range emission enhancement and anisotropy in coupled quantum dots induced by aligned gold nanoantenna

Quantum dot arrays have been projected as the material of choice for next generation displays and photodetectors. Extensive ongoing research aims at improving optical and electrical efficiencies of such devices. We report experimental results on non-local long range emission intensity enhancement and anisotropy in quantum dot assemblies induced by isolated and partially aligned gold nanoantennas. Spatially resolved photoluminescence clearly demonstrate that the effect is maximum, when the longitudinal surface plasmon resonance of the nanoantenna is resonant with the emission maxima of the quantum dots. We estimated the decay length of this enhancement to be ∼2.6 μm, which is considerably larger than the range of near field interaction of metal nanoantenna. Numerical simulations qualitatively capture the near field behavior of the nanorods but fail to match the experimentally observed non-local effects. We have suggested how strong interactions of quantum dots in the close packed assemblies, mediated by the nanoantennas, could lead to such observed behavior.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Hybrid plasmonic nanodevices: Switching mechanism for the nonlinear emission

Control of the light emission at the nanoscale is of central interest in nanophotonics due to the many applications in very different fields, ranging from quantum information to biophysics. Resonant excitation of surface plasmon polaritons in metal nanoparticles create nanostructured and enhanced light fields around those structures, which produce their strong interaction in a hybrid nanodevice with other plasmonic or non-plasmonic objects. This interaction may in turn also modulate the far field with important consequences in the applications. We show in this paper that the nonlinear emission from semiconductor quantum dots is strongly affected by the close presence of metal nanoparticles, which are resonantly excited. Using a pulsed laser, optical second harmonic is generated in the quantum dot, and it is highly enhanced when the laser is tuned around the nanoparticle plasmon resonance. Even more interesting is the demonstration of a switching mechanism, controlled by an external continuous-wave field, which can enhance or extinguish the SH signal, even when the pulsed laser is always on. Experimental observations are in excellent agreement with the theoretical calculations, based on the dipole-dipole near-field coupling of the objects forming the hybrid system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Ultrafast spontaneous emission modulation of graphene quantum dots interacting with Ag nanoparticles in solution

We investigated the strong interaction between graphene quantum dots and silver nanoparticles in solution using time-resolved photoluminescence techniques. In solution, the silver nanoparticles are surrounded by graphene quantum dots and interacted with graphene quantum dots through exciton-plasmon coupling. An ultrafast spontaneous emission process (lifetime 27 ps) was observed in such a mixed solution. This ultrafast lifetime corresponds to the emission rate exceeding 35 GHz, with the purcell enhancement by a factor of ∼12. These experiment results pave the way for the realization of future high speed light sources applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Lattice QCD calculations for nuclear physics

I present some recent results regarding the use of numerical Lattice QCD techniques to describe light nuclear systems from the underlying theory of the strong interaction, QCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Superconducting Heterostructures Interlayered with a Material with Strong Spin–Orbit Interaction

Abstract—Superconducting heterostructures interlayered with a material with strong spin–orbit interaction are studied. As materials with strong spin–orbit interaction, we choose strontium iridates featuring the Ruddlesden–Popper structure (Sr{sub n} {sub + 1}Ir{sub n}O{sub 3n} {sub + 1}; n = 1, 2, ∞): paramagnetic metal SrIrO{sub 3} and magnetic insulator Sr{sub 2}IrO{sub 4}. Using laser ablation, epitaxial films of these materials are obtained, as well as heterostructures based on epitaxial films of cuprate superconducting YBa{sub 2}Cu{sub 3}O{sub x}. For electrical measurements, mesa-structures of micrometer sizes with top electrodes made of Au/Nb bilayer are fabricated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Unsteady laminar flow with convective heat transfer through a rotating curved square duct with small curvature

Unsteady laminar flow with convective heat transfer through a curved square duct rotating at a constant angular velocity about the center of curvature is investigated numerically by using a spectral method, and covering a wide range of the Taylor number −300≤Tr≤1000 for the Dean number Dn = 1000. A temperature difference is applied across the vertical sidewalls for the Grashof number Gr = 100, where the outer wall is heated and the inner wall cooled, the top and bottom walls being adiabatic. Flow characteristics are investigated with the effects of rotational parameter, Tr, and the pressure-driven parameter, Dn, for the constant curvature 0.001. Time evolution calculations as well as their phase spaces show that the unsteady flow undergoes through various flow instabilities in the scenario ‘multi-periodic → chaotic → steady-state → periodic → multi-periodic → chaotic’, if Tr is increased in the positive direction. For negative rotation, however, time evolution calculations show that the flow undergoes in the scenario ‘multi-periodic → periodic → steady-state’, if Tr is increased in the negative direction. Typical contours of secondary flow patterns and temperature profiles are obtained at several values of Tr, and it is found that the unsteady flow consists of two- to six-vortex solutions if the duct rotation is involved. External heating is shown to generate a significant temperature gradient at the outer wall of the duct. This study also shows that there is a strong interaction between the heating-induced buoyancy force and the centrifugal-Coriolis instability in the curved channel that stimulates fluid mixing and consequently enhances heat transfer in the fluid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Observation of Rydberg exciton polaritons and their condensate in a perovskite cavity

The condensation of half-light half-matter exciton polaritons in semiconductor optical cavities is a striking example of macroscopic quantum coherence in a solid-state platform. Quantum coherence is possible only when there are strong interactions between the exciton polaritons provided by their excitonic constituents. Rydberg excitons with high principal value exhibit strong dipole–dipole interactions in cold atoms. However, polaritons with the excitonic constituent that is an excited state, namely Rydberg exciton polaritons (REPs), have not yet been experimentally observed. Here, we observe the formation of REPs in a single crystal CsPbBr 3 perovskite cavity without any external fields. These polaritons exhibit strong nonlinear behavior that leads to a coherent polariton condensate with a prominent blue shift. Furthermore, the REPs in CsPbBr 3 are highly anisotropic and have a large extinction ratio, arising from the perovskite’s orthorhombic crystal structure. Our observation not only sheds light on the importance of many-body physics in coherent polariton systems involving higher-order excited states, but also paves the way for exploring these coherent interactions for solid-state quantum optical information processing.

42 ENGINEERING↗
DOE OSTI2012

Ab initio no core shell model

A long-standing goal of nuclear theory is to determine the properties of atomic nuclei based on the fundamental interactions among the protons and neutrons (i.e., nucleons). By adopting nucleon-nucleon (NN), three-nucleon (NNN) and higher-nucleon interactions determined from either meson-exchange theory or QCD, with couplings fixed by few-body systems, we preserve the predictive power of nuclear theory. This foundation enables tests of nature's fundamental symmetries and offers new vistas for the full range of complex nuclear phenomena. Basic questions that drive our quest for a microscopic predictive theory of nuclear phenomena include: (1) What controls nuclear saturation; (2) How the nuclear shell model emerges from the underlying theory; (3) What are the properties of nuclei with extreme neutron/proton ratios; (4) Can we predict useful cross sections that cannot be measured; (5) Can nuclei provide precision tests of the fundamental laws of nature; and (6) Under what conditions do we need QCD to describe nuclear structure, among others. Along with other ab initio nuclear theory groups, we have pursued these questions with meson-theoretical NN interactions, such as CD-Bonn and Argonne V18, that were tuned to provide high-quality descriptions of the NN scattering phase shifts and deuteron properties. We then add meson-theoretic NNN interactions such as the Tucson-Melbourne or Urbana IX interactions. More recently, we have adopted realistic NN and NNN interactions with ties to QCD. Chiral perturbation theory within effective field theory ({chi}EFT) provides us with a promising bridge between QCD and hadronic systems. In this approach one works consistently with systems of increasing nucleon number and makes use of the explicit and spontaneous breaking of chiral symmetry to expand the strong interaction in terms of a dimensionless constant, the ratio of a generic small momentum divided by the chiral symmetry breaking scale taken to be about 1 GeV/c. The resulting NN and NNN interactions, characterized by the order of the expansion retained (e.g. 'next-to-next-to leading order' is NNLO), provide a high-quality fit to the NN data and the A = 3 ground-state (g.s.) properties. The derivations of NN, NNN, etc. interactions within meson-exchange and {chi}EFT are well-established but are not subjects of this review. Our focus is solution of the non-relativistic quantum many-body Hamiltonian that includes these interactions using our no core shell model (NCSM) formalism. In the next section we will briefly outline the NCSM formalism and then present applications, results and extensions in later sections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Singlet and triplet instability theorems

A useful definition of orbital degeneracy—form-degeneracy—is introduced, which is distinct from the usual energy-degeneracy: Two canonical spatial orbitals are form-degenerate when the energy expectation value in the restricted Hartree–Fock (RHF) wave function is unaltered upon a two-electron excitation from one of these orbitals to the other. Form-degenerate orbitals tend to have isomorphic electron densities and occur in the highest-occupied and lowest-unoccupied molecular orbitals (HOMOs and LUMOs) of strongly correlated systems. Here, we present a mathematical proof of the existence of a triplet instability in a real or complex RHF wave function of a finite system in the space of real or complex unrestricted Hartree–Fock wave functions when HOMO and LUMO are energy- or form-degenerate. We also show that a singlet instability always exists in a real RHF wave function of a finite system in the space of complex RHF wave functions, when HOMO and LUMO are form-degenerate, but have nonidentical electron densities, or are energy-degenerate. These theorems provide Hartree–Fock-theory-based explanations of Hund’s rule, a singlet instability in Jahn–Teller systems, biradicaloid electronic structures, and a triplet instability during some covalent bond breaking. They also suggest (but not guarantee) the spontaneous formation of a spin density wave (SDW) in a metallic solid. The stability theory underlying these theorems extended to a continuous orbital-energy spectrum proves the existence of an oscillating (nonspiral) SDW instability in one- and three-dimensional homogeneous electron gases, but only at low densities or for strong interactions.

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

Quantum simulation: From spin models to gauge-gravity correspondence

Quantum many-body systems with coherent and controllable interactions enable the realization of novel quantum materials, the quantum simulation of problems that cannot be simulated on classical computers, computational systems that are exponentially faster than existing classical algorithms, and the direct investigation of the conjectured duality between gravitational theories and quantum field theories. This project focusses on quantum phase transitions in strongly interacting many-body spin systems, and in particular on the dynamical evolution near the critical point and across the phase transition. The dynamics of a large quantum system containing more than 50 qubits is investigated in various critical regimes. In particular, the Kibble-Zurek transition has been characterized and critical exponents have been measured. Furthermore, quantum many-body scars have been observed and characterized for the first time. We are investigating the Kibble-Zurek mechanism in the quantum phase transition in one dimension from a disordered system to a system with ordering induced by Rydberg interactions between neighboring atoms. The Kibble-Zurek mechanism describes the formation of topological defects as a system evolves across a phase transitions, and is expected to apply to a large number of problems, including cosmology, where it should describe the structure of domain formation in the early universe.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

A review on the relativistic effective field theory with parameterized couplings for nuclear matter and neutron stars

Nuclear science has developed many excellent theoretical models for many-body systems in the domain of the baryon-meson strong interaction for the nucleus and nuclear matter at low, medium and high densities. However, a full microscopic understanding of nuclear systems in the extreme density domain of compact stars is still lacking. The aim of this contribution is to shed some light on open questions facing the nuclear many-body problem at the very high density domain. Here we focus our attention on the conceptual issue of naturalness and its role in shaping the baryon-meson phase space dynamics in the description of the equation of state (EoS) of nuclear matter and neutrons stars. In particular, in order to stimulate possible new directions of research, we discuss relevant aspects of a recently developed relativistic effective theory for nuclear matter within Quantum Hadrodynamics (QHD) with genuine many-body forces and derivative natural parametric couplings. Among other topics we discuss in this work the connection of this theory with other known effective QHD models of the literature and its potentiality in describing a new physics for dense matter. The model with parameterized couplings exhausts the whole fundamental baryon octet (n, p, Σ{sup −}, Σ{sup 0}, Σ{sup +}, Λ, Ξ{sup −}, Ξ{sup 0}) and simulates n-order corrections to the minimal Yukawa baryon couplings by considering nonlinear self-couplings of meson fields and meson-meson interaction terms coupled to the baryon fields involving scalar-isoscalar (σ, σ∗), vector-isoscalar (ω, Φ), vector-isovector (ϱ) and scalar-isovector (δ) virtual sectors. Following recent experimental results, we consider in our calculations the extreme case where the Σ{sup −} experiences such a strong repulsion that its influence in the nuclear structure of a neutron star is excluded at all. A few examples of calculations of properties of neutron stars are shown and prospects for the future are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Tuning metal–carboxylate coordination in crystalline metal–organic frameworks through surfactant media

Although it has been widely demonstrated that surfactants can efficiently control the size, shape and surface properties of micro/nanocrystals of metal–organic frameworks (MOFs) due to the strong interactions between surfactants and crystal facets of MOFs, the use of surfactants as reaction media to grow MOF single crystals is unprecedented. In addition, compared with ionic liquids, surfactants are much cheaper and can have multifunctional properties such as acidic, basic, neutral, cationic, anionic, or even block. These factors strongly motivate us to develop a new synthetic strategy: growing crystalline MOFs in surfactants. In this report, eight new two-dimensional (2D) or three-dimensional (3D) MOFs have been successfully synthesized in an industrially-abundant and environmentally-friendly surfactant: polyethylene glycol-200 (PEG-200). Eight different coordination modes of carboxylates, ranging from monodentate η{sup 1} mode to tetra-donor coordination µ{sub 3}-η{sup 1}:η{sup 2}:η{sup 1} mode, have been founded in our research. The magnetic properties of Co-based MOFs were investigated and MOF NTU-Z6b showed a phase transition with a Curie temperature (T{sub c}) at 5 K. Our strategy of growing crystalline MOFs in surfactant could offer exciting opportunities for preparing novel MOFs with diverse structures and interesting properties. - Graphical abstract: Surfactants have been used as reaction media to grow MOF single crystals for the first time. Eight new two-dimensional or three-dimensional MOFs were successfully synthesized in surfactant polyethylene glycol-200 (PEG-200). Coordination modes of carboxylates up to eight were founded. Our strategy of growing crystalline MOFs in surfactant could offer exciting opportunities for preparing novel MOFs with diverse structures and interesting properties. Display Omitted - Highlights: • Surfactant-thermal synthesis of crystalline metal–organic frameworks. • Eight new 2-D or 3-D metal–organic frameworks. • Eight different metal–carboxylate coordination modes.

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

First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface

The pathway of H diffusion that will induce the migration of Pd atom is investigated by employing first principles calculations based on density functional theory to explain the origin of missing-row reconstruction of Pd(110).The calculated activation barrier and the H-induced reconstruction energy reveal that the long bridge-to-tetrahedral configuration is the energetically favored process for the initial stage of reconstruction phenomenon. While the H diffusion triggers the migration of Pd atom, it is the latter process that significantly contributes to the activated missing-row reconstruction of Pd(110). Nonetheless, the strong interaction between the diffusing H and the Pd atoms dictates the occurrence of reconstructed surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes.

Ion interactions strongly determine the solvation environments of multivalent electrolytes even at concentrations below that required for practical battery-based energy storage. This statement is particularly true of electrolytes utilizing ethereal solvents due to their low dielectric constants. These solvents are among the most commonly used for multivalent batteries based on reactive metals (Mg, Ca) due to their reductive stability. Recent developments in multivalent electrolyte design have produced a variety of new salts for Mg2+ and Ca2+ that test the limits of weak coordination strength and oxidative stability. Such electrolytes have great potential for enabling full-cell cycling of batteries based on these working ions. However, the ion interactions in these electrolytes exhibit significant and non-intuitive concentration relationships. In this work, we investigate a promising exemplar, calcium tetrakis(hexafluoroisopropoxy)borate (Ca(BHFIP)(2)), in the ethereal solvents 1,2-dimethoxyethane (DME) and tetrahydrofuran (THF) across a concentration range of several orders of magnitude. Surprisingly, we find that effective salt dissociation is lower at relatively dilute concentrations (e.g. 0.01 M) than at higher concentrations (e.g. 0.2 M). Combined experimental and computational dielectric and X-ray spectroscopic analyses of the changes occurring in the Ca2+ solvation environment across these concentration regimes reveals a progressive transition from well-defined solvent-separated ion pairs to de-correlated free ions. This transition in ion correlation results in improvements in both conductivity and calcium cycling stability with increased salt concentration. Comparison with previous findings involving more strongly associating salts highlights the generality of this phenomenon, leading to important insight into controlling ion interactions in ether-based multivalent battery electrolytes.

Hahn, Nathan T.↗