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At least 325 records · Page 18

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DOE OSTI2026

Unified Description of Cuprate Superconductors by Fractionalized Electrons Emerging from Integrated Analyses of Photoemission Spectra and Quasiparticle Interference

Electronic structure of high-temperature superconducting cuprates is studied by analyzing experimental data independently obtained from two complementary spectroscopies: one, quasiparticle interference (QPI) measured by scanning-tunneling microscopy, and the other, angle-resolved photoemission spectroscopy (ARPES). We combine these two sets of data in a unified theoretical analysis. Through explicit calculations of experimentally measurable quantities, we show that a simple two-component fermion model (TCFM) representing electron fractionalization succeeds in reproducing various detailed features of these experimental data: ARPES and QPI data are concomitantly reproduced by the TCFM in full energy and momentum spaces. The measured QPI pattern reveals a signature characteristic of the TCFM, distinct from the conventional single-component prediction, supporting the validity of the electron fractionalization in the cuprates. The integrated analysis also solves the puzzles of ARPES and QPI data that are seemingly inconsistent with each other. The overall success of the TCFM offers a comprehensive understanding of the electronic structure of the cuprates, in particular, the unoccupied side of the spectra, of which momentum-resolved structure has long been unexplored experimentally. We further predict that a characteristic QPI pattern should appear in the unoccupied high-energy part if the fractionalization is at work. We propose that integrated-spectroscopy analyses offer a promising way to explore challenging issues of strongly correlated electron systems.

Sakai, Shiro [Sophia University; RIKEN Center for ↗

NASA NTRS1978

Stratospheric warmings: Synoptic, dynamic and general-circulation aspects

Synoptic descriptions consist largely of case studies, which involve a distinction between major and minor warmings. Results of energetics studies show the importance of tropospheric-stratospheric interaction, and the significance of the pressure-work term near the tropopause. Theoretical studies have suggested the role of wave-zonal flow interaction as well as nonlinear interaction between eddies, chemical and photochemical reactions, boundary forcing, and other factors. Numerical models have been based on such considerations, and these are discussed under various categories. Some indication is given as to why some of the models have been more successful than others in simulating warnings. The question of ozone and its role in warmings is briefly discussed. Finally, a broad view is taken of stratospheric warmings in relation to man's activities.

Mcinturff, R. M.↗

NASA NTRS1984

A comparison of IMPATT oscillator power and frequency above 100 GHz with results derived from theoretical models

This investigation is concerned with a comparison of measured 117-GHz IMPATT oscillator frequency and output power with results derived from theoretical circuit models. It is pointed out that previous millimeter-wave oscillator models are unsuitable for studying circuit behavior, such as oscillator tuning as a function of waveguide short position or other circuit parameters. In the current study, oscillator circuit modeling techniques, successfully applied at X-band, are applied for the first time to a millimeter-wave IMPATT oscillator circuit. Attention is given to an oscillator circuit description, an IMPATT diode circuit model, a circuit model, and an oscillator analysis.

Bates, B. D.↗

NASA NTRS1990

Bounding the states of systems with unknown-but-bounded disturbances

Control systems with hard constraints on certain variables are characterized, in an analytical review of recent investigations based on an unknown-but-bounded description of magnitude uncertainties. Hard-constraint problems typically arise in the design of controllers for potentially hazardous systems such as nuclear power plants. Consideration is given to norm bounds based on matrix measures, extensions of Schweppe's (1968) ellipsoid bounds, and set-theoretic regulator design. The performance of these approaches is evaluated by means of numerical simulations involving a third-order nonlinear steam-boiler model; the results are presented in graphs, and it is found that ellipsoid bounds are tightest in the general case, but that box bounds are even tighter for linear systems with Metzler system matrices.

Tsai, Wei K.↗

DOE OSTI2026

Deriving effective electrode–ion interactions from free-energy profiles at electrochemical interfaces

Understanding ion adsorption at electrified metal–electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, in this study, we systematically investigate the free energy profiles of Na + , Cl − , and F − ions at the Au(111)–water interface using enhanced sampling molecular dynamics with both classical force fields and machine-learned interatomic potentials (MLIPs). Our classical metadynamics results reveal a strong dependence of predicted ion adsorption on the Lennard-Jones parameters, highlighting that—without due care—standard mixing rules can lead to qualitatively incorrect descriptions of ion–metal interactions. We present a systematic methodology for tuning the cross term LJ parameters to control adsorption energetics in agreement with more accurate models. As a surrogate for an ab initio model, we employed the recently released Universal Models for Atoms MLIP, which validates classical trends and displays strong specific adsorption for chloride, weak adsorption for fluoride, and no specific adsorption for sodium, in agreement with experimental and theoretical expectations. By integrating molecular-level adsorption free energies into continuum models of the electric double layer, we show that specific ion adsorption substantially alters the interfacial ion population, the potential of zero charge, and the differential capacitance of the system. Our results underscore the critical importance of force field parameterization and advanced interatomic potentials for the predictive modeling of ion-specific effects at electrified interfaces and provide a robust framework for bridging molecular simulations and continuum electrochemical models.

Roncoroni, Fabrice [Lawrence Berkeley National Lab↗

DOE OSTI2023

Quantum spin ice response to a magnetic field in the dipole-octupole pyrochlore Ce 2 Zr 2 O 7

The pyrochlore magnet Ce 2 Zr 2 O 7 has attracted much attention as a quantum spin ice candidate whose novelty derives in part from the dipolar-octupolar nature of the Ce 3+ pseudospin-1/2 degrees of freedom it possesses. We report heat capacity measurements on single crystal samples of Ce 2 Zr 2 O 7 down to T~0.1K in a magnetic field along the [$1,\bar{1},0$] direction. These measurements show that the broad hump in the zero-field heat capacity moves higher in temperature with increasing field strength and is split into two separate humps by the [$1,\bar{1},0$] magnetic field at ~2T. These separate features are due to the decomposition of the pyrochlore lattice into effectively decoupled chains for fields in this direction: One set of chains (α chains) is polarized by the field while the other (β chains) remains free. This situation is similar to that observed in the classical spin ices Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , but with the twist that here the strong transverse exchange interactions produce substantial quantum effects. Our theoretical modeling suggests that the β chains are close to a critical state, with nearly-gapless excitations. We also report elastic and inelastic neutron scattering measurements on single crystal Ce 2 Zr 2 O 7 in [$1,\bar{1},0$] and [0,0,1] magnetic fields at temperatures down to T=0.03K. The elastic scattering behaves consistently with the formation of independent chains for a [$1,\bar{1},0$] field, while the [0,0,1] field produces a single field-induced elastic magnetic Bragg peak at (0,2,0) and equivalent wavevectors, indicating a polarized spin ice state for fields above ~3T. For both [$1,\bar{1},0$] and [0,0,1] magnetic fields, our inelastic neutron scattering results show an approximately dispersionless continuum of scattering that increases in both energy and intensity with increasing field strength. By modeling the complete set of experimental data using numerical linked cluster and semiclassical molecular dynamics calculations, we demonstrate the dominantly multipolar nature of the exchange interactions in Ce 2 Zr 2 O 7 and the smallness of the parameter θ, which controls the mixing between dipolar and octupolar degrees of freedom. Finally, these results support previous estimates of the microscopic exchange parameters and place strong constraints on the theoretical description of this prominent spin ice candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1988

Strategies for concurrent processing of complex algorithms in data driven architectures

Research directed at developing a graph theoretical model for describing data and control flow associated with the execution of large grained algorithms in a special distributed computer environment is presented. This model is identified by the acronym ATAMM which represents Algorithms To Architecture Mapping Model. The purpose of such a model is to provide a basis for establishing rules for relating an algorithm to its execution in a multiprocessor environment. Specifications derived from the model lead directly to the description of a data flow architecture which is a consequence of the inherent behavior of the data and control flow described by the model. The purpose of the ATAMM based architecture is to provide an analytical basis for performance evaluation. The ATAMM model and architecture specifications are demonstrated on a prototype system for concept validation.

Stoughton, John W.↗

DOE OSTI2020

Universal scaling of weak localization in graphene due to bias-induced dispersion decoherence

The differential conductance of graphene is shown to exhibit a zero-bias anomaly at low temperatures, arising from a suppression of the quantum corrections due to weak localization and electron interactions. A simple rescaling of these data, free of any adjustable parameters, shows that this anomaly exhibits a universal, temperature- (T) independent form. According to this, the differential conductance is approximately constant at small voltages (V < kBT/e), while at larger voltages it increases logarithmically with the applied bias. For theoretical insight into the origins of this behaviour, which is inconsistent with electron heating, we formulate a model for weak-localization in the presence of nonequilibrium transport. According to this model, the applied voltage causes unavoidable dispersion decoherence, which arises as diffusing electron partial waves, with a spread of energies defined by the value of the applied voltage, gradually decohere with one another as they diffuse through the system. The decoherence yields a universal scaling of the conductance as a function of eV/kBT, with a logarithmic variation for eV/kBT > 1, variations in accordance with the results of experiment. Our theoretical description of nonequilibrium transport in the presence of this source of decoherence exhibits strong similarities with the results of experiment, including the aforementioned rescaling of the conductance and its logarithmic variation as a function of the applied voltage.

42 ENGINEERING↗

DOE OSTI2021

Cosmic Inference: Constraining Parameters with Observations and a Highly Limited Number of Simulations

We look at cosmological probes that pose an inverse problem where the measurement result is obtained through observations, and the objective is to infer values of model parameters that characterize the underlying physical system-our universe, from these observations and theoretical forward-modeling. The only way to accurately forward-model physical behavior on small scales is via expensive numerical simulations, which are further “emulated” due to their high cost. Emulators are commonly built with a set of simulations covering the parameter space with Latin hypercube sampling and an interpolation procedure; the aim is to establish an approximately constant prediction error across the hypercube. In this paper, we provide a description of a novel statistical framework for obtaining accurate parameter constraints. The proposed framework uses multi-output Gaussian process emulators that are adaptively constructed using Bayesian optimization methods with the goal of maintaining a low emulation error in the region of the hypercube preferred by the observational data. In this paper, we compare several approaches for constructing multi-output emulators that enable us to take possible inter-output correlations into account while maintaining the efficiency needed for inference. Using a Lyα forest flux power spectrum, we demonstrate that our adaptive approach requires considerably fewer-by a factor of a few in the Lyα P(k) case considered here-simulations compared to the emulation based on Latin hypercube sampling, and that the method is more robust in reconstructing parameters and their Bayesian credible intervals.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1985

Calibration of AIS Data Using Ground-based Spectral Reflectance Measurements

Present methods of correcting airborne imaging spectrometer (AIS) data for instrumental and atmospheric effects include the flat- or curved-field correction and a deviation-from-the-average adjustment performed on a line-by-line basis throughout the image. Both methods eliminate the atmospheric absorptions, but remove the possibility of studying the atmosphere for its own sake, or of using the atmospheric information present as a possible basis for theoretical modeling. The method discussed here relies on use of ground-based measurements of the surface spectral reflectance in comparison with scanner data to fix in a least-squares sense parameters in a simplified model of the atmosphere on a wavelength-by-wavelength basis. The model parameters (for optically thin conditions) are interpretable in terms of optical depth and scattering phase function, and thus, in principle, provide an approximate description of the atmosphere as a homogeneous body intervening between the sensor and the ground.

Conel, J. E.↗

NASA NTRS1986

Hugoniot equation of state of anorthite glass and lunar anorthosite

Twenty-one Hugoniot experiments were conducted on an amorphous material of anorthite composition, in the pressure range 8-120 GPa, using both routine and new methods. Two Hugoniot measurements at about 120 GPa were made on lunar gabbroic anorthosite (Apollo 15,418). Theoretical Hugoniots are constructed for both materials assuming they are disproportionate to their component oxides. These accurately predict the P-p behavior of the lunar anorthosite Hugoniot at 120 GPa and the anorthite glass Hugoniot above 50 GPa, but overestimate the shock temperatures of anorthite glass. The mixed oxide model fails to predict the release paths of either material. It is concluded that the mixed oxide model is a good description of the bulk properties of the high-pressure phases of anorthite, but does not represent the actual phases. A significant enrichment of calcic refractory material in the earth's lower mantle is not precluded by the bulk properties of the anorthite high-pressure phases.

Boslough, M. B.↗

NASA NTRS2009

Analysis of Electromagnetic Wave Propagation in a Magnetized Re-Entry Plasma Sheath Via the Kinetic Equation

Based on a theoretical model of the propagation of electromagnetic waves through a hypersonically induced plasma, it has been demonstrated that the classical radiofrequency communications blackout that is experienced during atmospheric reentry can be mitigated through the appropriate control of an external magnetic field of nominal magnitude. The model is based on the kinetic equation treatment of Vlasov and involves an analytical solution for the electric and magnetic fields within the plasma allowing for a description of the attendant transmission, reflection and absorption coefficients. The ability to transmit through the magnetized plasma is due to the magnetic windows that are created within the plasma via the well-known whistler modes of propagation. The case of 2 GHz transmission through a re-entry plasma is considered. The coefficients are found to be highly sensitive to the prevailing electron density and will thus require a dynamic control mechanism to vary the magnetic field as the plasma evolves through the re-entry phase.

Manning, Robert M.↗

DOE OSTI2021

As a Matter of Tension: Kinetic Energy Spectra in MHD Turbulence

While magnetized turbulence is ubiquitous in many astrophysical and terrestrial systems, our understanding of even the simplest physical description of this phenomena, ideal magnetohydrodynamic (MHD) turbulence, remains substantially incomplete. As such, in this work we highlight the shortcomings of existing theoretical and phenomenological descriptions of MHD turbulence that focus on the joint (kinetic and magnetic) energy fluxes and spectra by demonstrating that treating these quantities separately enables fundamental insights into the dynamics of MHD turbulence. This is accomplished through the analysis of the scale-wise energy transfer over time within an implicit large eddy simulation of subsonic, super-Alfvénic MHD turbulence. Our key finding is that the kinetic energy spectrum develops a scaling of approximately k –4/3 in the stationary regime as magnetic tension mediates large-scale kinetic to magnetic energy conversion and significantly suppresses the kinetic energy cascade. This motivates a reevaluation of existing MHD turbulence theories with respect to a more differentiated modeling of the energy fluxes.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux

Motivated by increasing experimental evidence of exotic magnetism in low-dimensional iron-based materials, we present a comprehensive theoretical analysis of magnetic states of the multiorbital Hubbard ladder in the orbital-selective Mott phase (OSMP). Here, the model we used is relevant for iron-based compounds of the AFe 2 X 3 family (where A=Cs, Rb, Ba, K are alkali metals and X=S, Se are chalcogenides). To reduce computational effort, and obtain almost exact numerical results in the ladder geometry, we utilize a low-energy description of the Hubbard model in the OSMP—the generalized Kondo-Heisenberg Hamiltonian. Our main result is the doping vs interaction magnetic phase diagram. We reproduce the experimental findings on the AFe 2 X 3 materials, especially the exotic block magnetism of BaFe 2 Se 3 (antiferromagnetically coupled 2×2 ferromagnetic islands of the ↑↑↓↓ form). As in recent studies of the chain geometry, we also unveil block magnetism beyond the 2×2 pattern (with block sizes varying as a function of the electron doping) and also an interaction-induced frustrated block-spiral state (a spiral order of rigidly rotating ferromagnetic islands). Moreover, we predict new phases beyond the one-dimensional system: a robust regime of phase separation close to half filling, incommensurate antiferromagnetism for weak interaction, and a quantum spin-flux phase of staggered plaquette spin currents at intermediate doping. Finally, exploiting the bonding/antibonding band occupations, we provide an intuitive physical picture giving insight into the structure of the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1998

AGN Populations, Evolution, and AXAF

A successful empirical description of quasar evolution - 'luminosity' vs. 'density' evolution - is at hand [see e.g. next talk by Hasinger], but the causes of this evolution are currently merely speculation. To develop a physical understanding of the cause of AGN evolution is the next challenge in AGN studies. To create this model -requires an initial mass function for quasar black holes and a the time dependence of their fuelling rate. We review some observational and theoretical paths by which these basic inputs can be constrained; and consider how AXAF and other future missions will make progress.

Elvis, Martin↗

DOE OSTI2024

Controlling the Manifold of Polariton States Through Molecular Disorder

Exciton polaritons, arising from the interaction of electronic transitions with confined electromagnetic fields, have emerged as a powerful tool to manipulate the properties of organic materials. However, standard experimental and theoretical approaches overlook the significant energetic disorder present in most materials now studied. Using the conjugated polymer P3HT as a model platform, the degree of energetic disorder is systematically tuned and a corresponding redistribution of photonic character within the polariton manifold is observed. Based on these subtle spectral features, a more generalized approach is developed to describe strong light–matter coupling in disordered systems that captures the key spectroscopic observables and provides a description of the rich manifold of states intermediate between bright and dark. Finally, applied to a wide range of organic systems, the method challenges prevailing notions about ultrastrong coupling and whether it can be achieved with broad, disordered absorbers.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Ab Initio Polariton Spectra of ZnTPP Molecules Collectively Coupled Inside an Optical Cavity

Exciton-polaritons are quasi-particles formed by the quantum mechanical hybridization of electronic and photonic excitations. Despite extensive investigations, a fundamental understanding of molecular polariton spectra and the polariton delocalization from an ab initio theoretical perspective remains elusive. We simulate experimentally measured linear transmission spectroscopy of many Zinc(II) tetraphenylporphyrin (ZnTPP) molecules collectively coupled to a cavity from first principles. Our theoretical approach incorporates many low-lying electronic excitations in ZnTPP molecules, as well as collective light-matter couplings between ZnTPP and the quantized radiation modes, both of which are shown to be the key to accurately recovering the experimental spectra. We further analyzed to what extent the polariton and dark states are delocalized over many molecules, for the first time, using fully ab initio descriptions of the molecules. We finally investigate the line width as a function of detuning, providing new theoretical insights into the experimentally observed motional narrowing behavior. Our work presents first-ofits- kind theoretical studies on molecular polariton spectra, offering a new perspective on molecular polariton formation in realistic ab initio molecular systems whose rich, many-state nature provides spectral features enabled by the high density of electronic states beyond simple quantum optics models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

Theoretical and experimental study on the ejector augmented jet flap

The analytical concept used in determining the characteristics of jet flap or related propulsive systems suitable for VTOL and STOL applications was examined. The configuration chosen was a two dimensional wing with a biplane flap, having a jet injected on the upper surface of the wing at the flap hinge axis and discharging into the channel between the two elements of the flap. The experimental work was conducted in a two dimensional test installation in a subsonic wind tunnel. The model description, the test conditions, and a summary of the experimental results are presented.

Stewart, H. J.↗