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At least 163 records · Page 9

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NASA NTRS2000

Thermal Edge-Effects Model for Automated Tape Placement of Thermoplastic Composites

Two-dimensional thermal models for automated tape placement (ATP) of thermoplastic composites neglect the diffusive heat transport that occurs between the newly placed tape and the cool substrate beside it. Such lateral transport can cool the tape edges prematurely and weaken the bond. The three-dimensional, steady state, thermal transport equation is solved by the Green's function method for a tape of finite width being placed on an infinitely wide substrate. The isotherm for the glass transition temperature on the weld interface is used to determine the distance inward from the tape edge that is prematurely cooled, called the cooling incursion Delta a. For the Langley ATP robot, Delta a = 0.4 mm for a unidirectional lay-up of PEEK/carbon fiber composite, and Delta a = 1.2 mm for an isotropic lay-up. A formula for Delta a is developed and applied to a wide range of operating conditions. A surprise finding is that Delta a need not decrease as the Peclet number Pe becomes very large, where Pe is the dimensionless ratio of inertial to diffusive heat transport. Conformable rollers that increase the consolidation length would also increase Delta a, unless other changes are made, such as proportionally increasing the material speed. To compensate for premature edge cooling, the thermal input could be extended past the tape edges by the amount Delta a. This method should help achieve uniform weld strength and crystallinity across the width of the tape.

Costen, Robert C.↗

DOE OSTI2024

Boundary correlators and the Schwarzian mode

The effective low temperature dynamics of near-extremal black holes is governed by the quantum fluctuations of the Schwarzian mode of JT gravity. Utilizing as a proxy a planar charged black hole in asymptotically Anti-de-Sitter spacetime, we investigate the effects of these fluctuations on a probe scalar field. The corresponding holographic real-time boundary correlators are computed following a holographic renormalization procedure, using the dubbed gravitational Schwinger-Keldysh geometry (grSK) and known exact results of boundary correlators from the near-horizon region. This analysis gives rise to a retarded Green’s function that decays as a power law for late Lorentzian times. Its analytic structure indicates the presence of a branch cut in the complex frequency domain at finite temperature. These features are a non-perturbative hallmark that prevails as long as the planar transverse space is kept compact.

2D Gravity↗

DOE OSTI2018

A Study on the Wiedemann-Franz Law in a Granular s-Wave Superconductor, Given the Tunneling Between the Grains in Cooper Pair Fluctuation Propagator and Impurity Vertex

The present study tries to investigate Wiedemann-Franz law near and far from the critical temperatures, given the tunneling between the grains in Cooper pair fluctuation propagator and impurity vertex. By means of Dyson’s equation, the Cooper pair fluctuation propagator, L(qkΩ{sub μ}) and the Cooperon (impurity vertex), λ(q, k, ε{sub 1}, ε{sub 2}), are initially calculated in the presence of tunneling between the grains. Then, the three distinct contributions of density of states, Maki-Thompson, and Aslamazov-Larkin, are calculated in the frameworks of the Green’s functions formalism and the Kubo formula technique. The evaluation is conducted under the limited tunneling conductance between the grains. Findings show that although the tunneling is efficient near the critical temperature, it is not effective when it is far from the critical temperature Compared to that in high temperatures, moreover, the deviation from the Wiedemann-Franz law is much more evident in low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Nanoscale transport of phonons: Dimensionality, subdiffusion, molecular damping, and interference effects

We examine heat transport carried by acoustic phonons in the systems composed of nanoscale chains of masses coupled to two thermal baths of different temperatures. Thermal conductance is obtained by using linearized Landauer-type formula for heat flux with phonon transmission probability calculated within atomistic Green's functions (AGF) method. AGF formalism is extended onto dissipative chains of masses with harmonic coupling beyond nearest-neighbor approximation, while atomistic description of heat reservoirs is also included into computational scheme. In particular, the phonon lifetimes and the phonon frequency shifts are discussed for harmonic lattices of different dimensions. Further, resonant structure of phonon transmission spectrum is analyzed with respect to reservoir-induced effects, molecular damping, and mass-to-mass harmonic coupling. Analysis of transmission zeros (antiresonances) and their accompanied Fano-shape resonances are discussed as a result of interference effects between different vibrational modes. Finally, we also predict subdiffusive transport regime for low-frequency ballistic phonons propagated along a linear chain of harmonically coupled masses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Classical mapping for Hubbard operators: Application to the double-Anderson model

A classical Cartesian mapping for Hubbard operators is developed to describe the nonequilibrium transport of an open quantum system with many electrons. The mapping of the Hubbard operators representing the many-body Hamiltonian is derived by using analogies from classical mappings of boson creation and annihilation operators vis-à-vis a coherent state representation. The approach provides qualitative results for a double quantum dot array (double Anderson impurity model) coupled to fermionic leads for a range of bias voltages, Coulomb couplings, and hopping terms. While the width and height of the conduction peaks show deviations from the master equation approach considered to be accurate in the limit of weak system-leads couplings and high temperatures, the Hubbard mapping captures all transport channels involving transition between many electron states, some of which are not captured by approximate nonequilibrium Green function closures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2019

Equation of state of boron nitride combining computation, modeling, and experiment

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and experimental capabilities to investigate warm-dense boron nitride (BN). The simulation methodologies include path integral Monte Carlo (PIMC), several density functional theory (DFT) molecular dynamics methods [plane-wave pseudopotential, Fermi operator expansion (FOE), and spectral quadrature (SQ)], activity expansion (actex), and all-electron Green's function Korringa-Kohn-Rostoker (mecca), and compute the pressure and internal energy of BN over a broad range of densities and temperatures. Our experiments were conducted at the Omega laser facility and the Hugoniot response of BN to unprecedented pressures (1200–2650 GPa). The EOSs computed using different methods cross validate one another in the warm-dense matter regime, and the experimental Hugoniot data are in good agreement with our theoretical predictions. By comparing the EOS results from different methods, we assess that the largest discrepancies between theoretical predictions are ≲ 4% in pressure and ≲ 3% in energy and occur at 10 6 K, slightly below the peak compression that corresponds to the K -shell ionization regime. At these conditions, we find remarkable consistency between the EOS from DFT calculations performed on different platforms and using different exchange-correlation functionals and those from PIMC using free-particle nodes. This provides strong evidence for the accuracy of both PIMC and DFT in the high-pressure, high-temperature regime. Moreover, the recently developed SQ and FOE methods produce EOS data that have significantly smaller statistical error bars than PIMC, and so represent significant advances for efficient computation at high temperatures. The shock Hugoniot predicted by PIMC, actex, and mecca shows a maximum compression ratio of 4.55 ± 0.05 for an initial density of 2.26 g/cm 3 , higher than the Thomas-Fermi predictions by about 5%. In addition, we construct tabular EOS models that are consistent with the first-principles simulations and the experimental data. Our findings clarify the ionic and electronic structure of BN over a broad range of temperatures and densities and quantify their roles in the EOS and properties of this material. The tabular models may be utilized for future simulations of laser-driven experiments that include BN as a candidate ablator material.

36 MATERIALS SCIENCE↗

NASA NTRS2013

Towards a Comprehensive Model of Jet Noise Using an Acoustic Analogy and Steady RANS Solutions

An acoustic analogy is developed to predict the noise from jet flows. It contains two source models that independently predict the noise from turbulence and shock wave shear layer interactions. The acoustic analogy is based on the Euler equations and separates the sources from propagation. Propagation effects are taken into account by calculating the vector Green's function of the linearized Euler equations. The sources are modeled following the work of Tam and Auriault, Morris and Boluriaan, and Morris and Miller. A statistical model of the two-point cross-correlation of the velocity fluctuations is used to describe the turbulence. The acoustic analogy attempts to take into account the correct scaling of the sources for a wide range of nozzle pressure and temperature ratios. It does not make assumptions regarding fine- or large-scale turbulent noise sources, self- or shear-noise, or convective amplification. The acoustic analogy is partially informed by three-dimensional steady Reynolds-Averaged Navier-Stokes solutions that include the nozzle geometry. The predictions are compared with experiments of jets operating subsonically through supersonically and at unheated and heated temperatures. Predictions generally capture the scaling of both mixing noise and BBSAN for the conditions examined, but some discrepancies remain that are due to the accuracy of the steady RANS turbulence model closure, the equivalent sources, and the use of a simplified vector Green's function solver of the linearized Euler equations.

Miller, Steven A. E.↗

NASA NTRS1974

Elementary solutions of coupled model equations in the kinetic theory of gases

The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.

Kriese, J. T.↗

NASA NTRS2001

The Transfer Function Model as a Tool to Study and Describe Space Weather Phenomena

The Transfer Function Model (TFM) is a semi-analytical, linear model that is designed especially to describe thermospheric perturbations associated with magnetic storms and substorm. activity. It is a multi-constituent model (N2, O, He H, Ar) that accounts for wind induced diffusion, which significantly affects not only the composition and mass density but also the temperature and wind fields. Because the TFM adopts a semianalytic approach in which the geometry and temporal dependencies of the driving sources are removed through the use of height-integrated Green's functions, it provides physical insight into the essential properties of processes being considered, which are uncluttered by the accidental complexities that arise from particular source geometrie and time dependences. Extending from the ground to 700 km, the TFM eliminates spurious effects due to arbitrarily chosen boundary conditions. A database of transfer functions, computed only once, can be used to synthesize a wide range of spatial and temporal sources dependencies. The response synthesis can be performed quickly in real-time using only limited computing capabilities. These features make the TFM unique among global dynamical models. Given these desirable properties, a version of the TFM has been developed for personal computers (PC) using advanced platform-independent 3D visualization capabilities. We demonstrate the model capabilities with simulations for different auroral sources, including the response of ducted gravity waves modes that propagate around the globe. The thermospheric response is found to depend strongly on the spatial and temporal frequency spectra of the storm. Such varied behavior is difficult to describe in statistical empirical models. To improve the capability of space weather prediction, the TFM thus could be grafted naturally onto existing statistical models using data assimilation.

Porter, Hayden S.↗

DOE OSTI2016

Resonant tunneling diode based on band gap engineered graphene antidot structures

The present work demonstrates the operation and performance of double barrier Graphene Antidot Resonant Tunnel Diode (DBGA-RTD). Non-Equilibrium Green’s Function (NEGF) frame work with tight-binding Hamiltonian and 2-D Poisson equations were solved self-consistently for device study. The interesting feature in this device is that it is an all graphene RTD with band gap engineered graphene antidot tunnel barriers. Another interesting new finding is that it shows negative differential resistance (NDR), which involves the resonant tunneling in the graphene quantum well through both the electron and hole bound states. The Graphene Antidot Lattice (GAL) barriers in this device efficiently improved the Peak to Valley Ratio to approximately 20 even at room temperature. A new fitting model is developed for the number of antidots and their corresponding effective barrier width, which will help in determining effective barrier width of any size of actual antidot geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Reconstruction of the conduction band in metallic hydrogen sulfide

The theory of the normal properties of a metal generalized to the case of particular properties of an electron band with a finite width for electron–phonon systems with a varying electron density of states has been used to study the normal state of the SH{sub 3} phase of hydrogen sulfide at a pressure of 225 GPa and a temperature of 200 K. The frequency dependences of the real, ReΣ(ω), and imaginary, ImΣ(ω), parts of the selfenergy part of the Green’s function of the electron Σ(ω), as well as the electron density of states N(ε) of the Im–3m stable orthorhombic structure of SH{sub 3} hydrogen sulfide at a pressure of P = 225 GPa, which is renormalized by the strong electron–phonon coupling, have been calculated. It has been established that a part of the electron conduction band of the SH{sub 3} phase of hydrogen sulfide adjacent to the Fermi level undergoes renormalization-induced reconstruction in the form of a number of energy pockets with the widths equal to fractions of the characteristic phonon energies of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2004

Lunar and Planetary Science XXXV: Viewing the Lunar Interior Through Titanium-Colored Glasses

The session"Viewing the Lunar Interior Through Titanium-Colored Glasses" included the following reports:Consequences of High Crystallinity for the Evolution of the Lunar Magma Ocean: Trapped Plagioclase; Low Abundances of Highly Siderophile Elements in the Lunar Mantle: Evidence for Prolonged Late Accretion; Fast Anorthite Dissolution Rates in Lunar Picritic Melts: Petrologic Implications; Searching the Moon for Aluminous Mare Basalts Using Compositional Remote-Sensing Constraints II: Detailed analysis of ROIs; Origin of Lunar High Titanium Ultramafic Glasses: A Hybridized Source?; Ilmenite Solubility in Lunar Basalts as a Function of Temperature and Pressure: Implications for Petrogenesis; Garnet in the Lunar Mantle: Further Evidence from Volcanic Glasses; Preliminary High Pressure Phase Relations of Apollo 15 Green C Glass: Assessment of the Role of Garnet; Oxygen Fugacity of Mare Basalts and the Lunar Mantle. Application of a New Microscale Oxybarometer Based on the Valence State of Vanadium; A Model for the Origin of the Dark Ring at Orientale Basin; Petrology and Geochemistry of LAP 02 205: A New Low-Ti Mare-Basalt Meteorite; Thorium and Samarium in Lunar Pyroclastic Glasses: Insights into the Composition of the Lunar Mantle and Basaltic Magmatism on the Moon; and Eu2+ and REE3+ Diffusion in Enstatite, Diopside, Anorthite, and a Silicate Melt: A Database for Understanding Kinetic Fractionation of REE in the Lunar Mantle and Crust.

Source record↗

DOE OSTI2015

Nernst and Seebeck effects in HgTe/CdTe topological insulator

The Seebeck and Nernst effects in HgTe/CdTe quantum wells are studied using the tight-binding Hamiltonian and the nonequilibrium Green's function method. The Seebeck coefficient, S{sub c}, and the Nernst coefficient, N{sub c}, oscillate as a function of E{sub F}, where E{sub F} is the Fermi energy. The Seebeck coefficient shows peaks when the Fermi energy crosses the discrete transverse channels, and the height of the nth peak of the S{sub c} is [ln2/(1/2 +|n|)] for E{sub F} > 0. For the case E{sub F} < 0, the values of the peaks are negative, but the absolute values of the first five peaks are the same as those for E{sub F} > 0. The 6th peak of S{sub c} reaches the value [ln2/1.35] due to a higher density of states. When a magnetic field is applied, the Nernst coefficient appears. However, the values of the peaks for N{sub c} are all positive. For a weak magnetic field, the temperature suppresses the oscillation of the Seebeck and Nernst coefficients but increases their magnitude. For a large magnetic field, because of the highly degenerate Landau levels, the peaks of the Seebeck coefficient at position E{sub F}=−12, 10, 28meV, and Nernst coefficient at E{sub F}=−7, 10meV are robust against the temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures

We have performed classical molecular dynamics (MD) simulations of aqueous sodium chloride (NaCl) solutions from 298 to 674 K at 200 bars to understand the influence of ion pairing and ion self-diffusion on electrical conductivity in high-temperature/high-pressure salt solutions. Conductivity data obtained from the MD simulation highlight an apparent anomaly, namely, a conductivity maximum as temperature increases along an isobar, which has been also observed in experimental studies. By examining both velocity autocorrelation and cross-correlation terms of the Green-Kubo integral, we quantitatively demonstrate that the conductivity anomaly arises mainly from a competition between the single-ion self-diffusion and the contact ion pair formation. The velocity autocorrelation function in conjunction with structural analysis suggests that diffusive motion of ions is suppressed at high temperatures due to the persistence of an inner hydration shell. Here, the contribution of velocity cross-correlation functions between oppositely charged ions becomes significant at the onset of the conductivity decrease. Structural analysis based on Voronoi tessellation and pair correlation functions indicates that the fraction of contact ion pairs increases as temperature increases. Spatial decomposition of the electrical conductivity also indicates that the formation of contact ion pairs significantly decreases the electrical conductivity compared to Nernst-Einstein conductivity, but the contribution of distant opposite charges cannot be ignored except at the highest temperature due to unscreened long-range interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Dual-function lignin monomers enable high-performance graphene electrodes via interface confinement and proton transfer enhancement

Graphene oxide (GO)-based energy storage faces dual bottlenecks: unsustainable reduction methods and sluggish proton transfer kinetics. Here, we introduce a groundbreaking green strategy using lignin-derived vanillyl alcohol (VA) as a dual-function monomer to simultaneously address these challenges. By thermally annealing GO/VA films at mild temperatures (<100 °C), VA triggers an interface-confined reduction of GO while self-polymerizing into redox-active oligomers (P-VA) that intercalate between graphene layers. This dual role-reducing agent and proton highway enables a 3D conductive network with minimized graphene restacking, abundant redox sites, and rapid H + transport pathways. Density Functional Theory (DFT) reveals how P-VA optimizes proton dynamics, while the resulting rGO-P-VA4-T90 electrode achieves a record volumetric capacitance of 311.1F/cm 3 (777.8F/cm 2 ) and retains 87.8 % capacity after 10,000 cycles. Flexible solid-state supercapacitors deliver 94.2 μWh/cm 2 energy density at 63.8 μW/cm 2 , rivaling state-of-the-art devices. Furthermore, this work redefines sustainable graphene engineering, merging biomass valorization with high-performance energy storage in a scalable, eco-friendly paradigm.

Graphene oxide reduction↗

DOE OSTI2012

Upconversion luminescence, ferroelectrics and piezoelectrics of Er Doped SrBi{sub 4}Ti{sub 4}O{sub 15}

Er{sup 3+} doped SrBi{sub 4}Ti{sub 4}O{sub 15} (SBT) bismuth layered-structure ferroelectric ceramics were synthesized by the traditional solid-state method, and their upconversion photoluminescent (UC) properties were investigated as a function of Er{sup 3+} concentration and incident pump power. Green (555 nm) and red (670 nm) emission bands were obtained under 980 nm excitation at room temperature, which corresponded to the radiative transitions from {sup 4}S{sub 3/2}, and {sup 4}F{sub 9/2} to {sup 4}I{sub 15/2}, respectively. The emission color of the samples could be changed with moderating the doping concentrations. The dependence of UC intensity on pumping power indicated a two-photon emission process. Studies on dielectric properties indicated that the introduction of Er increased the ferroelectric-paraelectric phase transition temperature (Tc) of SBT, thus making this ceramic suitable for piezoelectric sensor applications at higher temperatures. Piezoelectric measurement showed that the doped SBT had a relative higher piezoelectric constant d{sub 33} compared with the non-doped ceramics. The thermal annealing behaviors of the doped sample revealed a stable piezoelectric property. The doped SBT showed bright UC emission while simultaneously having increased Tc and d{sub 33}. As a multifunctional material, Er doped SBT ferroelectric oxide showed great potential in application of sensor, future optical-electro integration and coupling devices.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cumulant methods for electron-phonon problems. II. The self-consistent cumulant expansion

Here in this paper we present a self-consistent cumulant expansion (SC-CE) and investigate its accuracy for the one-dimensional Holstein model with and without phonon dispersion. We show that for finite lattice sizes, the numerical integration of the SC-CE equations becomes unstable at long times. This defect is partially ameliorated when studying systems in the thermodynamic limit, enabling the demonstration that the SC-CE corrects many deficits of the standard perturbative CE in the (nondispersive) Holstein model. The natural phonon damping that arises in the more realistic dispersed Holstein model renders the SC-CE stable, allowing for a complete assessment of the method. Here, we find that self-consistency dramatically corrects many of the failures found in the perturbative CE, but also introduces some unphysical features. Finally, we comment on the potential use of SC-CE as a tool for calculating Green's functions in generic many-body problems.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Optical characteristics and parameters of gas-discharge plasma in a mixture of mercury dibromide vapor with argon

Results are presented from studies of the optical characteristics and parameters of the plasma of a dielectric barrier discharge in a mixture of mercury dibromide vapor with argon—the working medium of an exciplex gas-discharge emitter. It is established that the partial pressures of mercury dibromide vapor and argon at which the average and pulsed emission intensities in the blue—green spectral region (λ{sub max} = 502 nm) reach their maximum values are 0.6 and 114.4 kPa, respectively. The electron energy distribution function, the transport characteristics, the specific power spent on the processes involving electrons, the electron density and temperature, and the rate constants for the processes of elastic and inelastic electron scattering from the molecules and atoms of the working mixture are determined by numerical simulation, and their dependences on the reduced electric field strength are analyzed. The rate constant of the process leading to the formation of exciplex mercury monobromide molecules for a reduced electric field of E/N = 20 Td, at which the maximum emission intensity in the blue—green spectral region was observed in this experiment, is found to be 8.1 × 10{sup −15} m{sup 3}/s.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗