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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Blob-hole correlation model for edge turbulence and comparisons with NSTX gas puff imaging data [Blob-hole correlation model for edge turbulence and comparisons with NSTX GPI data]

We report that gas puff imaging (GPI) observations made in NSTX have revealed two-point spatial correlations of edge and scrape-off layer turbulence in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this paper, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlation patterns that are qualitatively similar to the GPI data in several respects. Effects of the reference location (confined surfaces or scrape-off layer), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored and discussed with respect to experimental observations. Additional analysis of the experimental GPI dataset is performed to further test this blob-hole correlation model. A time delay two-point spatial correlation study did not reveal inward propagation of the negative correlation structures that were postulated to correspond to holes in the data nor did it suggest that the negative correlation structures are due to neutral shadowing. However, tracking of the highest and lowest values (extrema) of the normalized GPI fluctuations shows strong evidence for mean inward propagation of minima and outward propagation of maxima, in qualitative agreement with theoretical expectations. Finally, other properties of the experimentally observed extrema are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Electron-hole correlation effects in core-level spectroscopy probed by the resonant inelastic soft x-ray scattering map of C{sub 60}

We have employed a unique spectroscopic approach, a resonant inelastic soft x-ray scattering (RIXS) map, to identify and separate electron-hole correlation effects in core-level spectroscopy. With this approach, we are able to derive a comprehensive picture of the electronic structure, separating ground state properties (such as the HOMO-LUMO separation) from excited state properties (such as the C 1s core-exciton binding energy of C{sub 60}). In particular, our approach allows us to determine the difference between core- and valence exciton binding energies in C{sub 60}[0.5 ({+-}0.2) eV]. Furthermore, the RIXS map gives detailed insight into the symmetries of the intermediate and final states of the RIXS process.

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

Electron–Hole Correlations Govern Auger Recombination in Nanostructures

The fast nonradiative decay of multiexcitonic states via Auger recombination is a fundamental process affecting a variety of applications based on semiconductor nanostructures. From a theoretical perspective, the description of Auger recombination in confined semiconductor nanostructures is a challenging task due to the large number of valence electrons and exponentially growing number of excited excitonic and biexcitonic states that are coupled by the Coulomb interaction. These challenges have restricted the treatment of Auger recombination to simple, noninteracting electron–hole models. Herein we present a novel approach for calculating Auger recombination lifetimes in confined nanostructures having thousands to tens of thousands of electrons, explicitly including electron–hole interactions. We demonstrate that the inclusion of electron–hole correlations are imperative to capture the correct scaling of the Auger recombination lifetime with the size and shape of the nanostructure. In addition, correlation effects are required to obtain quantitatively accurate lifetimes even for systems smaller than the exciton Bohr radius. Neglecting such correlations can result in lifetimes that are two orders of magnitude too long. We establish the utility of the new approach for CdSe quantum dots of varying sizes and for CdSe nanorods of varying diameters and lengths. Our new approach is the first theoretical method to postdict the experimentally known “universal volume scaling law” for quantum dots and makes novel predictions for the scaling of the Auger recombination lifetimes in nanorods.

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

Blob-hole correlation model for edge turbulence and comparisons with NSTX GPI data

Gas puff imaging (GPI) observations made in NSTX [Zweben S J, et al., 2017 Phys. Plasmas 24 102509] have revealed two-point spatial correlations of edge and scrape-off layer turbulence in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this paper, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlation patterns that are qualitatively similar to the GPI data in several respects. Effects of the reference location (confined surfaces or scrape-off layer), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored and discussed with respect to experimental observations. Additional analysis of the experimental GPI dataset is performed to further test this blob-hole correlation model. A time delay two-point spatial correlation study did not reveal inward propagation of the negative correlation structures that were postulated to correspond to holes in the data nor did it suggest that the negative correlation structures are due to neutral shadowing. However, tracing of the highest and lowest values (extrema) of the normalized GPI fluctuations shows strong evidence for mean inward propagation of minima and outward propagation of maxima, in qualitative agreement with theoretical expectations. Other properties of the experimentally observed extrema are discussed.

Myra, J R↗
NASA NTRS2010

Aeroelastic Studies of a Rectangular Wing with a Hole: Correlation of Theory and Experiment

Two rectangular wing models with a hole have been designed and tested in the Duke University wind tunnel to better understand the effects of damage. A rectangular hole is used to simulate damage. The wing with a hole is modeled structurally as a thin elastic plate using the finite element method. The unsteady aerodynamics of the plate-like wing with a hole is modeled using the doublet lattice method. The aeroelastic equations of motion are derived using Lagrange's equation. The flutter boundary is found using the V-g method. The hole's location effects the wing's mass, stiffness, aerodynamics and therefore the aeroelastic behavior. Linear theoretical models were shown to be capable of predicting the critical flutter velocity and frequency as verified by wind tunnel tests.

Conyers, Howard J.↗
DOE OSTI2013

BLACK HOLE-GALAXY CORRELATIONS WITHOUT SELF-REGULATION

Recent models of black hole growth in a cosmological context have forwarded a paradigm in which the growth is self-regulated by feedback from the black hole itself. Here we use cosmological zoom simulations of galaxy formation down to z = 2 to show that such strong self-regulation is required in the popular spherical Bondi accretion model, but that a plausible alternative model in which black hole growth is limited by galaxy-scale torques does not require self-regulation. Instead, this torque-limited accretion model yields black holes and galaxies evolving on average along the observed scaling relations by relying only on a fixed, 5% mass retention rate onto the black hole from the radius at which the accretion flow is fed. Feedback from the black hole may (and likely does) occur, but does not need to couple to galaxy-scale gas in order to regulate black hole growth. We show that this result is insensitive to variations in the initial black hole mass, stellar feedback, or other implementation details. The torque-limited model allows for high accretion rates at very early epochs (unlike the Bondi case), which if viable can help explain the rapid early growth of black holes, while by z {approx} 2 it yields Eddington factors of {approx}1%-10%. This model also yields a less direct correspondence between major merger events and rapid phases of black hole growth. Instead, growth is more closely tied to cosmological disk feeding, which may help explain observational studies showing that, at least at z {approx}> 1, active galaxies do not preferentially show merger signatures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Design of exchange-correlation functionals through the correlation factor approach

The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is constructed in such a manner that the exchange-correlation energy correctly reduces to exact exchange in the high density and rapidly varying limits. Four different correlation factor models are presented which satisfy varying sets of physical constraints. Three models are free from empirical adjustments to experimental data, while one correlation factor model draws on one empirical parameter. The correlation factor models are derived in detail and the resulting exchange-correlation holes are analyzed. Furthermore, the exchange-correlation energies obtained from the correlation factor models are employed to calculate total energies, atomization energies, and barrier heights. It is shown that accurate, non-empirical functionals can be constructed building on exact exchange. Avenues for further improvements are outlined as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Up and Down the Black Hole Radio/X-Ray Correlation: The 2017 Mini-outbursts from Swift J1753.5−0127

The candidate black hole X-ray binary Swift J1753.5−0127 faded to quiescence in 2016 November after a prolonged outburst that was discovered in 2005. Nearly three months later, the system displayed renewed activity that lasted through 2017 July. Here, we present radio and X-ray monitoring over ≈3 months of the renewed activity to study the coupling between the jet and the inner regions of the disk/jet system. Our observations cover low X-ray luminosities that have not historically been well-sampled (L{sub X}≈2×10{sup 33}--10{sup 36} erg s{sup −1}; 1–10 keV), including time periods when the system was both brightening and fading. At these low luminosities, Swift J1753.5−0127 occupies a parameter space in the radio/X-ray luminosity plane that is comparable to “canonical” systems (e.g., GX 339−4), regardless of whether the system was brightening or fading, even though during its ≳11 year outburst, Swift J1753.5−0127 emitted less radio emission from its jet than expected. We discuss implications for the existence of a single radio/X-ray luminosity correlation for black hole X-ray binaries at the lowest luminosities (L{sub X}≲10{sup 35} erg s{sup −1}), and we compare to supermassive black holes. Our campaign includes the lowest luminosity quasi-simultaneous radio/X-ray detection to date for a black hole X-ray binary during its rise out of quiescence, thanks to early notification from optical monitoring combined with fast responses from sensitive multiwavelength facilities.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2001

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Li, Jianzhong↗
NASA NTRS2002

Microscopic Foundation and Simulation of Coupled Carrier-Temperature Diffusions in Semiconductor Lasers

A typical semiconductor-based optoelectronic device, such as a diode laser, consists of three subsystems: an optical field, an electron-hole plasma (EHP), and a host crystal lattice. The physics of such a device involves the interplay of optical, electrical and thermal processes. A proper description of such a device requires that all three processes are treated on equal footing and in a self-consistent fashion. Furthermore, since a semiconductor laser has intrinsic spatial inhomogeneity, such a self-consistency naturally leads to a set of partial differential equations in space and time. There is a significant lacking of research interest and results on the transport aspects of optical devices in the literature with only a few exceptions. Even the most important carrier diffusion coefficient has not been properly derived and studied so far for optically excited plasma, while most of the work adopted results from electronics community where heavily doped semiconductors with mainly one type of carriers are dealt with. The corresponding transport equation for plasma energy or temperature has received even less attention. In this talk we describe our recent results on such a self-consistent derivation of temperature and carrier-density diffusion equations coupled with the lasing process. Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field. The equations derived above are implemented in various limiting cases to a typical diode laser to study the consequences of nonlinear diffusion and the cross diffusion terms on laser behavior, especially the dynamic behavior of a diode laser under modulation. Detailed results will be presented by comparing with the standard rate equation results.

Li, J.↗
DOE OSTI2026

Competition between excitonic insulators and quantum Hall states in correlated electron–hole bilayers

Excitonic insulators represent a unique quantum phase of matter that enables the study of exotic quantum bosonic states. Strongly coupled electron–hole bilayers, which host stable dipolar exciton fluids with an exciton density that can be adjusted electrostatically, offer an ideal platform to investigate correlated excitonic insulators. On the basis of electron–hole bilayers made of MoSe2/hexagonal boron nitride/WSe2 heterostructures, here we study the behaviour of excitonic insulators in a perpendicular magnetic field. We report the observation of excitonic quantum oscillations in both Coulomb drag signals and electrical resistance at low to medium magnetic fields. Under a strong magnetic field, we identify multiple quantum phase transitions between the excitonic insulator phase and the bilayer quantum Hall insulator phase. These findings underscore the interplay between the electron–hole interactions and Landau-level quantization, and enable further exploration of quantum phenomena in composite bosonic insulators.

Qi, Ruishi↗
DOE OSTI2020

Taming the fixed-node error in diffusion Monte Carlo via range separation

By combining density-functional theory (DFT) and wave function theory via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact multi-determinant trial wave functions. In particular, we combine here short-range exchange-correlation functionals with a flavor of selected configuration interaction known as configuration interaction using a perturbative selection made iteratively (CIPSI), a scheme that we label RS-DFT-CIPSI. One of the take-home messages of the present study is that RS-DFT-CIPSI trial wave functions yield lower fixed-node energies with more compact multi-determinant expansions than CIPSI, especially for small basis sets. Indeed, as the CIPSI component of RS-DFT-CIPSI is relieved from describing the short-range part of the correlation hole around the electron-electron coalescence points, the number of determinants in the trial wave function required to reach a given accuracy is significantly reduced as compared to a conventional CIPSI calculation. Importantly, by performing various numerical experiments, we evidence that the RS-DFT scheme essentially plays the role of a simple Jastrow factor by mimicking short-range correlation effects, hence avoiding the burden of performing a stochastic optimization. Considering the 55 atomization energies of the Gaussian-1 benchmark set of molecules, we show that using a fixed value of mu = 0.5 bohr(-1) provides effective error cancellations as well as compact trial wave functions, making the present method a good candidate for the accurate description of large chemical systems.

Scemama, Anthony↗
DOE OSTI2020

Conformation and dynamics of ring polymers under symmetric thin film confinement

Understanding the structure and dynamics of polymers under confinement has been of widespread interest, and one class of polymers that have received comparatively little attention under confinement is that of ring polymers. The properties of non-concatenated ring polymers can also be important in biological fields because ring polymers have been proven to be a good model to study DNA organization in the cell nucleus. From our previous study, linear polymers in a cylindrically confined polymer melt were found to segregate from each other as a result of the strong correlation hole effect that is enhanced by the confining surfaces. By comparison, our subsequent study of linear polymers in confined thin films at similar levels of confinements found only the onset of segregation. Here, we use molecular dynamics simulation to investigate the chain conformations and dynamics of ring polymers under planar (1D) confinement as a function of film thickness. Our results show that conformations of ring polymers are similar to the linear polymers under planar confinement, except that ring polymers are less compressed in the direction normal to the walls. While we find that the correlation hole effect is enhanced under confinement, it is not as pronounced as the linear polymers under 2D confinement. Finally, we show that chain dynamics far above Tg are primarily affected by the friction from walls based on the monomeric friction coefficient we get from the Rouse mode analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Intermolecular structural correlations in model globular and unconcatenated ring polymer liquids

We employ the field theoretic polymer integral equation theory to construct a segment-level theory for the thermodynamics and pair structure of dense liquids of interpenetrating ring polymers and a simple globule model. The latter is defined by a fractal mass distribution on all internal length scales with an exponent equal to the spatial dimension (d F = d s = 3). In an isochoric ensemble the dimensionless compressibility and pressure is predicted to vary exponentially with macromolecular volume fraction. An intermolecular correlation hole exists down to small length scales. This model appears to be useful for a recently studied experimental soft nanoparticle suspension, and also serves as a reference system for our analysis of ring liquids. Motivated by simulations, a two-fractal exponent ring model is adopted for the intramolecular structure factor. At smaller lengths it describes chain-like macromolecules, while on larger scales it corresponds to a space-filling object in the sense that d F = d s = 3. The crossover between these two regimes is of order the entanglement length of the linear chain analog. Based on a constant compressibility ensemble, the effective volume fraction grows at intermediate values of degree of polymerization (N), and crosses over to a very slow logarithmic growth at large N. A weaker intermolecular correlation hole is predicted. The number of nearest neighbor rings increases dramatically at small N, akin to linear chain melts, but then tends to saturate at large N, in accord with simulations. We determine that the tools developed may be relevant for other partially interpenetrating soft objects such as core–shell nanogels or microgels.

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

Real-space representation of electron correlation in π-conjugated systems

π-electron conjugation and aromaticity are commonly associated with delocalization and especially high mobility of the π electrons. We investigate if also the electron correlation (pair density) exhibits signatures of the special electronic structure of conjugated systems. To that end the shape and extent of the pair density and derived quantities (exchange-correlation hole, Coulomb hole, and conditional density) are investigated for the prototype systems ethylene, hexatriene, and benzene. The answer is that the effects of π electron conjugation are hardly discernible in the real space representations of the electron correlation. We find the xc hole to be as localized (confined to atomic or diatomic regions) in conjugated systems as in small molecules. This result is relevant for density functional theory (DFT). The potential of the electron exchange-correlation hole is the largest part of v{sub xc}, the exchange-correlation Kohn-Sham potential. So the extent of the hole directly affects the orbital energies of both occupied and unoccupied Kohn-Sham orbitals and therefore has direct relevance for the excitation spectrum as calculated with time-dependent DFT calculations. The potential of the localized xc hole is comparatively more attractive than the actual hole left behind by an electron excited from a delocalized molecular orbital of a conjugated system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗