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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

“Intelligent” Pt Catalysts Studied on High-Surface-Area CaTiO 3 Films

CaTiO 3 -supported Pt is sometimes referred to as an “Intelligent” catalyst because Pt can reversibly leave or enter the perovskite lattice following high-temperature reduction or oxidation; however, slow egress-ingress kinetics associated with large perovskite crystallites make these systems impractical. In this study, thin films (~1 nm) of CaTiO 3 were deposited onto MgAl 2 O 4 and then examined as catalyst supports for Pt and Pd. While Pd/CaTiO 3 /MgAl 2 O 4 showed adsorption and CO-oxidation properties that were essentially the same as Pd/MgAl 2 O 4 , the Pt/CaTiO 3 /MgAl 2 O 4 catalyst exhibited evidence for strong support interactions. Pt/CaTiO 3 /MgAl 2 O 4 showed high activity for CO oxidation following reduction at 1073 K, even though CO adsorption was suppressed; but the catalysts were dramatically less active after oxidation at 1073 K and reduction at 773 K. Both Pt/CaTiO 3 /MgAl 2 O 4 and a catalyst formed by ex-solution of CaTi 0.95 Pt 0.05 O 3 exhibited very low rates for toluene hydrogenation in comparison to Pt/MgAl 2 O 4 . Scanning Transmission Electron Microscopy (STEM) and Energy Dispersive Spectroscopy (EDS) showed that the CaTiO 3 films uniformly covered the MgAl 2 O 4 surface after both reduction and oxidation at 1073 K. Pt particles on reduced Pt/CaTiO 3 /MgAl 2 O 4 exhibited an unusual rhombohedral shape and may be flat, a further indication of strong interactions between the metal and the support. Low Energy Ion Scattering (LEIS) indicated that high-temperature reduction caused a restructuring of the CaTiO 3 . Lastly, the implications of these results for understanding catalysts formed by ex-solution of metals from a perovskite lattice are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fundamental Electrochemical Properties of Liquid Metals in LiCl-KCl for Separation of Alkali/Alkaline-Earths (Cs, Sr, and Ba)

In electrorefiner, uranium is recovered from used nuclear fuel using an electrorefining process in which a metallic used nuclear fuel anode is oxidized into molten LiCl-KCl-UCl 3 electrolyte and pure U is preferentially reduced onto an inert cathode. While electrorefiner systems facilitate the recycling of substantial amounts of uranium from used nuclear fuel, they also contribute to the production of nuclear waste due to the build-up of fission products such as 90 Sr and 137 Cs in the molten salt electrolyte as they are electrochemically more active than U. The accumulation of alkali/alkaline-earth elements (Ba, Sr, Cs) in the electrolyte presents a problem as Sr and Cs isotopes have high heat densities and produce large amounts of highly ionizing radiation; these hazards combined with difficulty in removing the highly stable alkali/alkaline-earth elements from the electrolyte necessitates frequent replacement and disposal of the electrolyte, which then increases the overall volume of nuclear waste. This research project focuses on evaluating the viability of using liquid metal electrodes for electrochemical separation of alkali/alkaline-earths from molten salts utilizing the strong atomic interactions between candidate liquid metals and alkali/alkaline-earths. The strength of chemical interactions was quantified by determining the thermodynamic properties (e.g., activity) in liquid metals of Bi, Sb, and Pb. Thermodynamic properties, including activities, partial molar entropies, and partial molar enthalpies, were determined using electromotive force measurements for the Sr-Bi, Sr-Sb, Sr-Pb, Ba-Bi, and Ba-Sb binary systems in order to elucidate the strength of interactions between the alkaline-earth elements and each liquid metal, and to develop a comprehensive understanding of their behavior. Activities as low as a Sr = 10 -13 at x Sr = 0.04 at T = 888 K were measured as well as liquid state solubility as high as 40 mol% at 988 K in Sr-liquid metal systems; activities as low as aBa = 10 -15 at xBa = 0.05 at T = 888 K with liquid state solubility as high as 30 mol% at 988 K in Ba-liquid metal systems. Experimental data was used as input data towards computational efforts involving first-principles calculations as well as the CALPHAD (CALculation of PHAse Diagram) technique in the case of the Sr-Sb and Ba-Bi systems to develop improved phase diagrams and provide further basis for the use of computational models in elucidating strongly interacting binary systems. Attempts to remove Sr and Ba from molten salt electrolyte using an electrochemical cell with liquid metal cathodes were successful, with post-mortem elemental analysis of the electrodes confirming significant quantities of Sr (6.5 mol%) and Ba (12.8 mol%) deposited into Bi. Furthermore, deposition results correlated well with the deposition behavior predicted from the aforementioned electromotive force measurements, inviting the possibility of using liquid metal electrodes for selectively removing alkali/alkaline-earth elements from molten LiCl-KCl electrolyte to recycle the process salt in electrorefiner.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Measurement of the p–$Σ^+$ correlation function in pp collisions at $\sqrt{s}$ = 13 TeV

In this letter, the first measurement of the femtoscopic correlation of protons and $Σ^+$ hyperons is presented and used to study the p–$Σ^+$ interaction. The measurement is performed with the ALICE detector in high-multiplicity triggered pp collisions at $\sqrt{s}$ = 13 TeV. The $Σ^+$ hyperons are reconstructed using a missing-mass approach in the decay channel to p + π 0 with π 0 → $γγ$, while both $Σ^+$ and protons are identified using a machine learning approach. These techniques result in a high reconstruction efficiency and purity, which allows the measurement of the p–$Σ^+$ correlation function for the first time. Thanks to the high significance achieved in the p–$Σ^+$ correlation signal, it is possible to discriminate between the predictions of different models of the N–$Σ$ interaction and to accomplish a first determination of the p–$Σ^+$ scattering parameters.

Femtoscopy↗
DOE OSTI2017

Ordering nanoparticles with polymer brushes

Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar surface as the solvent evaporates. Initially, the nanoparticles are dispersed in a solvent that wets the polymer brush. After the solvent evaporates, the nanoparticles are either inside the brush or adsorbed at the surface of the brush, depending on the strength of the nanoparticle-polymer interaction. For strong nanoparticle-polymer interactions, a 2-dimensional ordered array is only formed when the brush density is finely tuned to accommodate a single layer of nanoparticles. When the brush density is higher or lower than this optimal value, the distribution of nanoparticles shows large fluctuations in space and the packing order diminishes. For weak nanoparticle-polymer interactions, the nanoparticles order into a hexagonal array on top of the polymer brush as long as the grafting density is high enough to yield a dense brush. As a result, an interesting healing effect is observed for a low-grafting-density polymer brush that can become more uniform in the presence of weakly adsorbed nanoparticles.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Chiral light-front perturbation theory and the flavor dependence of the light-quark nucleon sea

The light-quark flavor dependence of the proton sea has been of great interest for many years because of its close connection with nonperturbative effects. One hypothesis is that this dependence arises from the pion cloud of the proton. Here, we apply light-cone perturbation theory and experimental constraints to a chiral Lagrangian to compute the relevant Fock-space components of the nucleon wave function with well-defined uncertainties. Existing experimental information regarding the light-flavor sea is studied and predictions for future experimental results are provided. Future experiments have the ability to rule out this hypothesis and have profound implications for understanding the nucleon-nucleon force.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Complex Density Wave Orders and Quantum Phase Transitions in a Model of Square-Lattice Rydberg Atom Arrays

In this work, we describe the zero-temperature phase diagram of a model of a two-dimensional square-lattice array of neutral atoms, excited into Rydberg states and interacting via strong van der Waals interactions. Using the density-matrix renormalization group algorithm, we map out the phase diagram and obtain a rich variety of phases featuring complex density wave orderings, upon varying lattice spacing and laser detuning. While some of these phases result from the classical optimization of the van der Waals energy, we also find intrinsically quantum-ordered phases stabilized by quantum fluctuations. These phases are surrounded by novel quantum phase transitions, which we analyze by finite-size scaling numerics and Landau theories. Our work highlights Rydberg quantum simulators in higher dimensions as promising platforms to realize exotic many-body phenomena.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Ultrafast nonequilibrium dynamics and high-harmonic generation in two-dimensional quantum spin Hall materials

For this work, we develop the theoretical framework of nonequilibrium ultrafast photonics in monolayer quantum spin Hall insulators supporting a multitude of topological states. In these materials, ubiquitous strong light-matter interactions in the femtosecond scale lead to nonadiabatic quantum dynamics, resulting in topology-dependent nonlinear optoelectronic transport phenomena. We investigate the mechanism driving topological Dirac fermions interacting with strong ultrashort light pulses and uncover various experimentally accessible physical quantities that encode fingerprints of the quantum material's topological electronic state from the high-harmonic generated spectrum. Our work sets the theoretical cornerstones to realize the full potential of time-resolved harmonic spectroscopy for understanding nonequilibrium processes in quantum topological systems and identifying topological invariants in two-dimensional quantum spin Hall solid state systems.

2-dimensional systems↗
DOE OSTI2018

Electrical Control of Structural and Physical Properties via Strong Spin-Orbit Interactions in Sr 2 IrO 4

Electrical control of structural and physical properties is a long-sought, but elusive goal of contemporary science and technology. We propose that a combination of strong spin-orbit interactions (SOI) and a canted antiferromagnetic Mott state is sufficient to attain that goal. The antiferromagnetic insulator Sr 2 IrO 4 provides a model system in which strong SOI lock canted Ir magnetic moments to IrO6 octahedra, causing them to rigidly rotate together. A novel coupling between an applied electrical current and the canting angle reduces the N´eel temperature and drives a large, nonlinear lattice expansion that closely tracks the magnetization, increases the electron mobility, and precipitates a unique resistive switching effect. Our studies open new avenues for understanding fundamental physics driven by strong SOI in condensed matter, and provide a new paradigm for functional materials and devices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Collective oscillations of the magnetic moments of a chain of spherical magnetic nanoparticles with uniaxial magnetic anisotropy

Magnetic particles moving freely in a fluid can organize dense phases (3D clusters or linear chains). We analyze the spectrum of magnetic oscillations of a chain of spherical magnetic particles taking into account the magnetic anisotropy of an individual particle for an arbitrary relation between the anisotropy energy and the energy of the dipole interaction of particles. For any relation between these energies, the spectrum contains three branches of collective oscillations: a high-frequency branch and a weakly split doublet of low-frequency branches. The frequency of the high-frequency branch is determined by a stronger interaction, while the frequencies of the low-frequency branches are determined by the weakest interaction. Accordingly, the dispersion is maximal for oscillations formed by the dipole-dipole interaction of particles, which have high frequencies in the case of a strong dipole interaction or low frequencies in the case of a strong anisotropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An improved quasi-diabatic representation of the 1, 2, 3 1 A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

In a previous project we constructed a quasi-diabatic representation, H d , of the 1, 2, 3 1 A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H d accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H d for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accurate H d compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data indicate an alternative interpretation of kinetic energy release measurements near λ phot ~ 248 nm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Molecular engineered conjugated polymer with high thermal conductivity

Traditional polymers are both electrically and thermally insulating. The development of electrically conductive polymers has led to novel applications such as flexible displays, solar cells, and wearable biosensors. As in the case of electrically conductive polymers, the development of polymers with high thermal conductivity would open up a range of applications in next-generation electronic, optoelectronic, and energy devices. Current research has so far been limited to engineering polymers either by strong intramolecular interactions, which enable efficient phonon transport along the polymer chains, or by strong intermolecular interactions, which enable efficient phonon transport between the polymer chains. However, it has not been possible until now to engineer both interactions simultaneously. We report the first realization of high thermal conductivity in the thin film of a conjugated polymer, poly(3-hexylthiophene), via bottom-up oxidative chemical vapor deposition (oCVD), taking advantage of both strong C=C covalent bonding along the extended polymer chain and strong pi-pi stacking noncovalent interactions between chains. We confirm the presence of both types of interactions by systematic structural characterization, achieving a near-room temperature thermal conductivity of 2.2 W/m.K, which is 10 times higher than that of conventional polymers. In conclusion, with the solvent-free oCVD technique, it is now possible to grow polymer films conformally on a variety of substrates as lightweight, flexible heat conductors that are also electrically insulating and resistant to corrosion.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Identifying the electron–positron cascade regimes in high-intensity laser-matter interactions

Strong-field quantum electrodynamics predicts electron-seeded electron–positron pair cascades when the electric field in the rest-frame of the seed electron approaches the Sauter–Schwinger field, i.e. $\eta ={E}_{{\rm{RF}}}/{E}_{S}\sim 1$. Electrons in the focus of next generation multi-PW lasers are expected to reach this threshold. We identify three distinct cascading regimes in the interaction of counter-propagating, circularly-polarised laser pulses with a thin foil by performing a comprehensive scan over the laser intensity (from 10 23 to 5 × 10 24 W cm –2 ) and initial foil target density (from 10 26 to 10 31 m –3 ). For low densities and intensities the number of pairs grows exponentially. If the intensity and target density are high enough the number density of created pairs reaches the relativistically-corrected critical density, the pair plasma efficiently absorbs the laser energy (through radiation reaction) and the cascade saturates. If the initial density is too high, such that the initial target is overdense, the cascade is suppressed by the skin effect. Here, we derive a semi-analytical model which predicts that dense pair plasmas are endemic features of these interactions for intensities above 10 24 W cm –2 provided the target's relativistic skin-depth is longer than the laser wavelength. Further, it shows that pair production is maximised in near-critical-density targets, providing a guide for near-term experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.

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

Nematic antiferromagnetism and deconfined criticality from the interplay between electron-phonon and electron-electron interactions

Systems with strong electron-phonon couplings typically exhibit various forms of charge order, while strong electron-electron interactions lead to magnetism. In this work, we use determinant quantum Monte Carlo calculations to solve a model on a square lattice with a caricature of these interactions. In the limit where electron-electron interactions dominate it has antiferromagnetic order, while where electron-phonon coupling dominates there is columnar valence-bond-solid (VBS) order. We find an intervening phase that hosts coexisting nematic and antiferromagnetic orders. We have also found evidence of a Landau-forbidden continuous quantum phase transition with an emergent O(4) symmetry between the VBS and the nematic antiferromagnetic phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

First experiments probing the collision of parallel magnetic fields using laser-produced plasmas

Novel experiments to study the strongly-driven collision of parallel magnetic fields in β ∼ 10, laser-produced plasmas have been conducted using monoenergetic proton radiography. These experiments were designed to probe the process of magnetic flux pileup, which has been identified in prior laser-plasma experiments as a key physical mechanism in the reconnection of anti-parallel magnetic fields when the reconnection inflow is dominated by strong plasma flows. In the present experiments using colliding plasmas carrying parallel magnetic fields, the magnetic flux is found to be conserved and slightly compressed in the collision region. Two-dimensional (2D) particle-in-cell simulations predict a stronger flux compression and amplification of the magnetic field strength, and this discrepancy is attributed to the three-dimensional (3D) collision geometry. Future experiments may drive a stronger collision and further explore flux pileup in the context of the strongly-driven interaction of magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Phenomenology of TMD parton distributions in Drell-Yan and 𝑍 0 boson production in a hadron structure oriented approach

We present a first practical implementation of a recently proposed hadron structure oriented (HSO) approach to transverse momentum dependent (TMD) phenomenology applied to Drell-Yan-like processes, including lepton pair production at moderate 𝑄 2 and 𝑍 0 boson production. We compare and contrast general features of our methodology with other common practices and emphasize aspects that we view as improvements. Separately, we discuss the importance of treatments that preserve various theoretical properties of the nonperturbative parts of TMD parametrizations for future applications that have the extraction of hadron structure as a primary goal. These include the HSO’s preservation of a basic TMD parton-model-like framework even while accounting for full TMD factorization and evolution, explicit preservation of the integral relationship between TMD and collinear parton density functions, and the ability to meaningfully compare different theoretical models of nonperturbative TMD parton distributions. In our examples, we show that there is significant sensitivity at moderate 𝑄 2 to both the form of the nonperturbative transverse momentum dependence and the parametrization of collinear parton densities. However, we also find that evolving to 𝑄 2 =𝑀$^2_𝑍$, without fitting, results in a satisfactory postdiction of existing data for 𝑍0 production, nearly independently of the modeling of nonperturbative transverse momentum behavior. We argue that this demonstrates that moderate 𝑄 measurements should be given greater weight than high 𝑄 measurements in extractions of nonperturbative transverse momentum dependence. We also obtain new extractions of the nonperturbative Collins-Soper kernel within the HSO approach. We discuss its features and compare with some earlier extractions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1982

Interaction of small-amplitude fluctuations with a strong magnetohydrodynamic shock

The interaction of small fluctuations with a strong magnetohydrodynamic shock is considered theoretically in the most general situation using an ideal model. An analytical treatment of the cutoff conditions for penetration of the upstream fluctuation through the bow shock is presented. The situation in which there exist unique solutions of the interaction is investigated quantitatively. Numerical examples of the interaction of waves in the solar wind with the terrestrial bow shock are given to illustrate the refracted waves to be found in the earth's magnetosheath.

Zhuang, H.-C.↗