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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Decoupled spin dynamics in the rare-earth orthoferrite YbFeO 3 : Evolution of magnetic excitations through the spin-reorientation transition

In this study, we present a comprehensive study of magnetic dynamics in the rare-earth orthoferrite YbFeO 3 at temperatures below and above the spin-reorientation (SR) transition T SR =7.6K, in magnetic fields applied along the a,b, and c axes. Using single-crystal inelastic neutron scattering, we observed that the spectrum of magnetic excitations consists of two collective modes well separated in energy: 3D gapped magnons with a bandwidth of ~60meV, associated with the antiferromagnetically (AFM) ordered Fe subsystem, and quasi-1D AFM fluctuations of ~1meV within the Yb subsystem, with no hybridization of those modes. The spin dynamics of the Fe subsystem changes very little through the SR transition and could be well described in the frame of semiclassical linear spin-wave theory. On the other hand, the rotation of the net moment of the Fe subsystem at T SR drastically changes the excitation spectrum of the Yb subsystem, inducing the transition between two regimes with magnon and spinonlike fluctuations. At T < T SR , the Yb spin chains have a well defined field-induced ferromagnetic (FM) ground state, and the spectrum consists of a sharp single-magnon mode, a two-magnon bound state, and a two-magnon continuum, whereas at T > T SR only a gapped broad spinonlike continuum dominates the spectrum. In this work we show that a weak quasi-1D coupling within the Yb subsystem J Yb-Yb , mainly neglected in previous studies, creates unusual quantum spin dynamics on the low-energy scales. The results of our work may stimulate further experimental search for similar compounds with several magnetic subsystems and energy scales, where low-energy fluctuations and underlying physics could be “hidden” by a dominating interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum Fluctuations and Multifractally enhanced Superconductivity in Disordered Thin Films

The interplay between electron–electron interactions and weak localization (or anti-localization) phenomena in two-dimensional systems can significantly enhance the superconducting transition temperature. For this work, we develop the theory of quantum fluctuations within such multifractally enhanced superconducting states in thin films. In conditions of weak disorder, we employ the Finkel’stein nonlinear sigma model to derive an effective action for the superconducting order parameter and the quasiclassical Green’s function, meticulously accounting for the influence of quantum fluctuations. This effective action, applicable for interactions of any strength, reveals the critical role of well-known collective modes in a dirty superconductor, and its saddle-point analysis leads to modified Usadel and gap equations. These equations comprehensively incorporate the renormalizations stemming from the interplay between interactions and disorder, resulting in the non-trivial energy dependence of the gap function. Notably, our analysis establishes a direct relation between the self-consistent gap equation at the superconducting transition temperature and the known renormalization group equations for interaction parameters in the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

A fully self-consistent density-functional theory (DFT) with improved functionals is used herein to provide a comprehensive account of structural, electronic, and optical properties of C 3 N 4 polymorphs. Using our recently developed van Leeuwen-Baerends (vLB) corrected local-density approximation (LDA), we implemented LDA + vLB within full-potential N th -order muffin-tin orbital (FP-NMTO) method and show that it improves structural properties and band gaps compared to semi-local functionals (LDA/GGA). We demonstrate that the LDA + vLB predicts band-structure and work-function for well-studied 2D-graphene and bulk-Si in very good agreement with experiments, and more exact hybrid functional (HSE) calculations as implemented in the Quantum-Espresso (QE) package. The structural and electronic-structure (band gap) properties of C 3 N 4 polymorphs calculated using FP-NMTO-LDA + vLB is compared with more sophisticated hybrid-functional calculations. We also perform detailed investigation of photocatalytic behavior using QE-HSE method of C 3 N 4 polymorphs through work-function, band (valence and conduction) position with respect to water reduction and oxidation potential. Our results show $γ$-C 3 N 4 as the best candidate for photocatalysis among all the C 3 N 4 polymorphs but it is dynamically unstable at ‘zero’ pressure. We show that $γ$-C 3 N 4 can be stabilized under hydrostatic-pressure, which improves its photocatalytic behavior relative to water reduction and oxidation potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

As is now well established, a first order expansion of the Hohenberg–Kohn total energy density functional about a trial input density, namely, the Harris–Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis.

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

Collective excitations and quantum incompressibility in electron-hole bilayers

In this study, we apply quantum continuum mechanics to the calculation of the excitation spectrum of a coupled electron-hole bilayer. The theory expresses excitation energies in terms of ground-state intra- and interlayer pair correlation functions, which are available from quantum Monte Carlo calculations. The final formulas for the collective modes deduced from this approach coincide with the formulas obtained in the “quasilocalized particle approximation” by Kalman et al. [G. Kalman, V. Valtchinov, and K. I. Golden, Phys. Rev. Lett. 82 , 3124 (1999) ], and likewise the theory predicts the existence of gapped excitations in the charged channel, with the gap arising from electron-hole correlation. An immediate consequence of the gap is that the static density-density response function of the charged channel vanishes as q 2 for wave vector q → 0 , rather than linearly in q , as commonly expected. In this sense, the system is incompressible . This feature, which has no analog in the classical electron-hole plasma, is consistent with the existence of an excitonic ground state and implies the existence of a discontinuity in the chemical potential of electrons and holes when the numbers of electrons and holes are equal. It should be experimentally observable by monitoring the densities of electrons and holes in response to potentials that attempt to change these densities in opposite directions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Entanglement Throughput Measurements and Capacity Estimates for Aerial-Inground Fiber

The throughput of entangled qubit pairs per second (eqps) is a basic performance metric of quantum networks that provide the entanglement distribution capability. Over fiber connections, it is measured using specialized instruments, including photonic entanglement sources and single-photon detectors. Extensive theory has been developed to estimate the capacity of a generic quantum channel, which in turn is applied to estimate the maximum achievable eqps over a fiber connection. However, there is a gap in relating these two performance metrics, in part due to their disparate nature, namely, mathematical formulae of the channel capacity and specialized instrumentation for eqps measurements. We describe eqps measurements collected over testbed connections composed of aerial and inground fiber of lengths up to 45 km. We estimate the normalized capacity using the transmissivity parameter derived from single photon detector measurements. These estimates are then converted to capacity bounds on the connection's eqps using the source eqps rate derived from co-located detector measurements. The results indicate a consistency between eqps measurements and their capacity estimates, and provide insights into relating the parameters of analytic capacity estimates to physical measurements.

Rao, Nageswara [ORNL] (ORCID:0000000234085941)↗
DOE OSTI2016

Holographic correspondence in topological superconductors

We analytically derive a compatible family of effective field theories that uniquely describe topological superconductors in 3D, their 2D boundary and their 1D defect lines. We start by deriving the topological field theory of a 3D topological superconductor in class DIII, which is consistent with its symmetries. Then we identify the effective theory of a 2D topological superconductor in class D living on the gapped boundary of the 3D system. By employing the holographic correspondence we derive the effective chiral conformal field theory that describes the gapless modes living on the defect lines or effective boundary of the class D topological superconductor. We demonstrate that the chiral central charge is given in terms of the 3D winding number of the bulk which by its turn is equal to the Chern number of its gapped boundary.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Kinetic description of rotating Tokamak plasmas with anisotropic temperatures in the collisionless regime

A largely unsolved theoretical issue in controlled fusion research is the consistent kinetic treatment of slowly-time varying plasma states occurring in collisionless and magnetized axisymmetric plasmas. The phenomenology may include finite pressure anisotropies as well as strong toroidal and poloidal differential rotation, characteristic of Tokamak plasmas. Despite the fact that physical phenomena occurring in fusion plasmas depend fundamentally on the microscopic particle phase-space dynamics, their consistent kinetic treatment remains still essentially unchallenged to date. The goal of this paper is to address the problem within the framework of Vlasov-Maxwell description. The gyrokinetic treatment of charged particles dynamics is adopted for the construction of asymptotic solutions for the quasi-stationary species kinetic distribution functions. These are expressed in terms of the particle exact and adiabatic invariants. The theory relies on a perturbative approach, which permits to construct asymptotic analytical solutions of the Vlasov-Maxwell system. In this way, both diamagnetic and energy corrections are included consistently into the theory. In particular, by imposing suitable kinetic constraints, the existence of generalized bi-Maxwellian asymptotic kinetic equilibria is pointed out. The theory applies for toroidal rotation velocity of the order of the ion thermal speed. These solutions satisfy identically also the constraints imposed by the Maxwell equations, i.e., quasi-neutrality and Ampere's law. As a result, it is shown that, in the presence of nonuniform fluid and EM fields, these kinetic equilibria can sustain simultaneously toroidal differential rotation, quasi-stationary finite poloidal flows and temperature anisotropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Superaromatics: The key to a unified cosmic dust theory

The theory of Superaromatics, the key to a unified cosmic dust theory, was constructed by analyzing several thousand astronomical features covering every major aspect of astrophysics and astrochemistry relating to dust. To insure consistency between disciplines, the logical structure of the conclusions in each field was checked rather than accepting the current consensus. No substantial contradictory features are known to the author. The analysis falls into seven major parts: (1) kinetics of grain formation and destruction; (2) optical spectra of the interstellar medium (ISM); (3) meteorite interplanetary dust particle (IPD) chemistry; (4) structure and chemistry of the interstellar medium arising from surface catalysis; (6) dynamics of circumstellar and interstellar dust clouds, including galactic morphology; and (7) the chemistry and physics of previously unidentified compounds. Only tentative conclusions are presented here. The principle conclusion is that quantum mechanics as it is normally formulated is incomplete. The probable cause is that it is formulated with complex numbers rather than the more fundamental quaternion system. The manifestation in astrochemistry is that the most stable compounds are superaromatic and exotic enough to confound most classical analysis.

Manuel, Lawrence R.↗
DOE OSTI2016

Extreme ultra-violet burst, particle heating, and whistler wave emission in fast magnetic reconnection induced by kink-driven Rayleigh-Taylor instability

A spatially localized energetic extreme ultra-violet (EUV) burst is imaged at the presumed position of fast magnetic reconnection in a plasma jet produced by a coaxial helicity injection source; this EUV burst indicates strong localized electron heating. A circularly polarized high frequency magnetic field perturbation is simultaneously observed at some distance from the reconnection region indicating that the reconnection emits whistler waves and that Hall dynamics likely governs the reconnection. Spectroscopic measurement also shows simultaneous fast ion heating. The electron heating is consistent with Ohmic dissipation, while the ion heating is consistent with ion trajectories becoming stochastic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Probing the Holomorphic Anomaly of the D = 2, N = 2, Wess–Zumino Model on the Lattice

We study a generalization of the Langevin equation, that describes fluctuations, of commuting degrees of freedom, for scalar field theories with worldvolumes of arbitrary dimension, following Parisi and Sourlas and correspondingly generalizes the Nicolai map. Supersymmetry appears inevitably, as defining the consistent closure of system + fluctuations and it can be probed by the identities satisfied by the correlation functions of the noise fields, sampled by the action of the commuting fields. This can be done effectively, through numerical simulations. We focus on the case where the target space is invariant under global rotations, in Euclidian signature, corresponding to global Lorentz transformations, in Lorentzian signature. This can describe target space supersymmetry. In this case a cross-term, that is a total derivative for abelian isometries, or when the fields are holomorphic functions of their arguments, can lead to obstructions. We study its effects and find that, in two dimensions, it cannot lead to the appearance of the holomorphic anomaly, in any event, when fluctuations are taken into account, because continuous symmetries can’t be broken in two dimensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

We report that metal-organic frameworks (MOFs) have received a great deal of attention for their potential in atmospheric filtering, and recent work has shown that catecholate linkers can bind metals, creating MOFs with monocatecholate metal centers and abundant open coordination sites. In this study, M-catecholate systems (with M = Mg 2+ , Sc 2+ , Ti 2+ , V 2+ , Cr 2+ , Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+ ) were used as computational models of metalated catecholate linkers in MOFs. Nitric oxide (NO) is a radical molecule that is considered an environmental pollutant and is toxic if inhaled in large quantities. Binding NO is of interest in creating atmospheric filters, both at the industrial and personal scale. The binding energies of NO to the metal-catecholate systems were calculated using density functional theory (DFT) and complete active space self-consistent field (CASSCF) followed by second order perturbation (CASPT2). Selectivity was studied by calculating the binding energies of additional guests (CO, NH 3 , H 2 O, N 2 , and CO 2 ). The toxic guests have stronger binding than the benign guests for all metals studied, and NO has significantly stronger binding than other guests for most of the metals studied, suggesting that metal-catecholates are worthy of further study for NO filtration. Finally, certain metal-catecholates also showed potential for separation of N 2 and CO 2 via N 2 activation, which could be relevant for carbon capture or ammonia synthesis.

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

PADÉ APPROXIMANTS FOR THE EQUATION OF STATE FOR RELATIVISTIC HYDRODYNAMICS BY KINETIC THEORY

A two-point Padé approximant (TPPA) algorithm is developed for the equation of state (EOS) for relativistic hydrodynamic systems, which are described by the classical Maxwell–Boltzmann statistics and the semiclassical Fermi–Dirac statistics with complete degeneracy. The underlying rational function is determined by the ratios of the macroscopic state variables with various orders of accuracy taken at the extreme relativistic limits. The nonunique TPPAs are validated by Taub's inequality for the consistency of the kinetic theory and the special theory of relativity. The proposed TPPA is utilized in deriving the EOS of the dilute gas and in calculating the specific heat capacity, the adiabatic index function, and the isentropic sound speed of the ideal gas. Some general guidelines are provided for the application of an arbitrary accuracy requirement. The superiority of the proposed TPPA is manifested in manipulating the constituent polynomials of the approximants, which avoids the arithmetic complexity of struggling with the modified Bessel functions and the hyperbolic trigonometric functions arising from the relativistic kinetic theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A conformal collider for holographic CFTs

We develop a formalism to study the implications of causality on OPE coefficients in conformal field theories with large central charge and a sparse spectrum of higher spin operators. The formalism has the interpretation of a new conformal collider-type experiment for these class of CFTs and hence it has the advantage of requiring knowledge only about CFT three-point functions. This is accomplished by considering the holographic null energy operator which was introduced in [ 1 ] as a generalization of the averaged null energy operator. Analyticity properties of correlators in the Regge limit imply that the holographic null energy operator is a positive operator in a subspace of the total CFT Hilbert space. Utilizing this positivity condition, we derive bounds on three-point functions $\langle$ TO 1 O 2 $\rangle$of the stress tensor with various operators for CFTs with large central charge and a sparse spectrum. After imposing these constraints, we also find that the operator product expansions of all primary operators in the Regge limit have certain universal properties. All of these results are consistent with the expectation that CFTs in this class, irrespective of their microscopic details, admit universal gravity-like holographic dual descriptions. Furthermore, this connection enables us to constrain various inflationary observables such as the amplitude of chiral gravity waves, non-gaussanity of gravity waves and tensor-to-scalar ratio.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Numerical analysis of HgCdTe dual-band infrared detector

In this paper we describe recent progress in the HgCdTe multilayer heterostructures grown by metaloorganic chemical vapour deposition on GaAs substrates for photodetectors operated above 200 K. We present example of design and characterization of the new classical N{sup +}–n–P{sup +}–p–N{sup +} back to back HgCdTe dual-band photodiode structure, that operates within the mid-wavelength infrared band in sequential mode. A numerical modelling was used for investigation of the device design on the current responsivity and dark currents. The program based on the solution of the system of the carrier transport equations including the whole spectrum of various generation and recombination mechanisms consisting of Shockley–Read–Hall, Auger and radiative generation-recombination terms. Additionally, tunneling effects such as band-to-band and trap-assisted tunnelling models are included in the continuity equations by incorporating them as additional generation–recombination processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗