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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Switching limits of top-gated carbon nanotube field-effect transistors

The performance limits of carbon nanotube field-effect transistors (CNFETs) based on a recently reported process are studied by computational techniques at temperatures between 300 K and 4 K. Here, the impact of band-to-band tunneling (BTBT) and source-to-drain tunneling (SDT) is examined for devices with varying gate length through the use of simulations based on the non-equilibrium Green’s function (NEGF) formalism, and calibrated to measurements. Additionally, the case of junctionless chemical doping profiles is analyzed in contrast to electrostatic doping recently reported for test structures. The switching limits of CNFETs are further explored for devices based on carbon nanotubes (CNTs) with more favorable electronic structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Internal wave energy flux from density perturbations in nonlinear stratifications

Internal gravity wave energy contributes significantly to the energy budget of the oceans, affecting mixing and the thermohaline circulation. Hence it is important to determine the internal wave energy flux $\boldsymbol{J}=p\,\boldsymbol{v}$ , where $p$ is the pressure perturbation field and $\boldsymbol{v}$ is the velocity perturbation field. However, the pressure perturbation field is not directly accessible in laboratory or field observations. Previously, a Green’s function based method was developed to calculate the instantaneous energy flux field from a measured density perturbation field $\unicode[STIX]{x1D70C}(x,z,t)$ , given a constant buoyancy frequency $N$ . Here we present methods for computing the instantaneous energy flux $\boldsymbol{J}(x,z,t)$ for an internal wave field with vertically varying background $N(z)$ , as in the oceans where $N(z)$ typically decreases by two orders of magnitude from the pycnocline to the deep ocean. Analytic methods are presented for computing $\boldsymbol{J}(x,z,t)$ from a density perturbation field for $N(z)$ varying linearly with $z$ and for $N^{2}(z)$ varying as $\tanh (z)$ . To generalize this approach to arbitrary $N(z)$ , we present a computational method for obtaining $\boldsymbol{J}(x,z,t)$ . The results for $\boldsymbol{J}(x,z,t)$ for the different cases agree well with results from direct numerical simulations of the Navier–Stokes equations. Our computational method can be applied to any density perturbation data using the MATLAB graphical user interface ‘EnergyFlux’.

Mechanics↗
DOE OSTI2018

Homogenization theory for the effective permittivity of a turbulent tokamak plasma in the scrape-off layer

We report that there has been a growing interest, over the past few years, on understanding the effect on radio frequency waves due to turbulence in the scrape-off layer of tokamak plasmas. While the far scrape-off layer density width is of the order of centimetres in contemporary tokamaks, in ITER (International Thermonuclear Experimental Reactor), and in future fusion reactors, the corresponding width will be of the order of tens of centimetres. As such, this could impact the spectral properties of the waves and, consequently, the transport of wave energy and momentum to the core plasma. The turbulence in the scrape-off layer spans a broad range of spatial scales and includes blobs and filaments that are elongated along the magnetic field lines. The propagation of radio frequency waves through this tenuous plasma is given by Maxwell’s equations. The characteristic properties of the plasma appear as a permittivity tensor in the expression for the current in Ampere’s equation. This paper develops a formalism for expressing the permittivity of a turbulent plasma using the homogenization technique. This technique has been extensively used to express the dielectric properties of composite materials that are spatially inhomogeneous, for example, due to the presence of micro-structures. In a similar vein, the turbulent plasma in the scrape-off layer is spatially inhomogeneous and can be considered as a composite material in which the micro-structures are filaments and blobs. The classical homogenization technique is not appropriate for the magnetized plasma in the scrape-off layer, as the radio frequency waves span a broad range of wavelengths and frequencies – from tens of megahertz to hundreds of gigahertz. The formalism in this paper makes use of the Fourier space components of the electric and magnetic fields of the radio frequency waves for the scattered fields and fields inside the filaments and blobs. These are the eigenvectors of the dispersion matrix which, using the Green’s function approach, lead to a homogenized dielectric tensor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Monte Carlo MP2-F12 for Noncovalent Interactions: The C 60 Dimer

A scalable stochastic algorithm is presented that can evaluate explicitly correlated (F12) second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular interactions. It first transforms the formulas of the MP2 and F12 energy differences into a short sum of high-dimensional integrals of Green’s functions in real space and imaginary time. Furthermore, these integrals are then evaluated by the Monte Carlo method augmented by parallel execution, redundant-walker convergence acceleration, direct-sampling autocorrelation elimination, and control-variate error reduction. By sharing electron-pair walkers across the supermolecule and its subsystems spanned by the joint basis set, the statistical uncertainty is reduced by one to 2 orders of magnitude in the MP2 binding energy corrected for the basis-set incompleteness and superposition errors. The method predicts the MP2-F12/aug-cc-pVDZ binding energy of 19.1 ± 4.0 kcal mol –1 for the C 60 dimer at the center distance of 9.748 Å.

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

First-Principles Fe L 2,3 -Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides

X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) spectroscopies are tools in widespread use for providing detailed local atomic structure, oxidation state, and magnetic structure information for materials and organometallic complexes. The analysis of these spectra for transition-metal L-edges is routinely performed on the basis of ligand-field multiplet theory because one- and two-particle mean-field ab initio methods typically cannot describe the multiplet structure. Here we show that multireference configuration interaction (MRCI) calculations can satisfactorily reproduce measured XANES spectra for a range of complex iron oxide materials including hematite and magnetite. MRCI Fe L2,3-edge XANES and XMCD spectra of Fe(II)O6, Fe(III)O6, and Fe(III)O4 in magnetite are found to be in very good qualitative agreement with experiment and multiplet calculations. Point-charge embedding and small distortions of the first-shell oxygen ligands have only small effects. Oxygen K-edge XANES/XMCD spectra for magnetite investigated by a real-space Green’s function approach complete the very good qualitative agreement with experiment. Material-specific differences in local coordination and site symmetry are well reproduced, making the approach useful for assigning spectral features to specific oxidation states and coordination environments.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Anharmonic phonon dispersion in polyethylene

The second-order Green's function method for anharmonic crystals has been applied to an infinite, periodic chain of polyethylene taking into account up to quartic force constants. The frequency-independent approximation to the Dyson self-energy gives rise to numerous divergent resonances, which are fortuitous. Instead, solving the Dyson equation self-consistently with a frequency-dependent self-energy resists divergences from resonances or zero-frequency acoustic vibrations. Here, the calculated anharmonic phonon dispersion, which nonetheless displays many true resonances, and anharmonic phonon density of states furnish hitherto unknown details that explain smaller features of observed vibrational spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts

Charge transport has been famous for occuring naturally in a range of bio molecular systems, from enzymes to neurotransmitters whose structures have covalent and non covalent bonds. Understanding from these systems have yet to translate into molecular junction devices. In this work, we design junctions which have hydrogen bonds between the edges of a series of prototype noncovalent nanobelts (NCNs) and vary the number of donor acceptors to study their electrical properties. From frontier molecular orbitals (FMOs) and projected density of states (DOS) calculations, we found these NCN dimer junctions (bridging Au electrodes) to be gapless systems, with eigenvalues of occupied and unoccupied levels between -5.8 and -5.1 eV respectively, and states at the Fermi level suggesting these are metallic like systems. Their conductance properties were studied with non equilibrium Green’s functions density functional theory (NEGF-DFT) and conductance was found to decrease with cooperative H bonding, that is, the conductance decreased as the alternating donors and acceptors around the nanobelts attenuates to a uniform distribution in the H-bonding arrays. The highest conductance was 51.3 × 10 -6 S (τ=0.662 at the Fermi level), with a pair of NCN dimers having only donors on one nanobelt and acceptors on the other in the NCN junction. The Seebeck coefficient demonstrated that these are n type (-36 to 39 µV K -1 ), while the lower conductors with alternating H bonds are p type (49.7 to 204 µV K -1 ). In addition, the NCNs have appreciable binding energies (19.8 to 46.1 kcal/mol -1 ), implying that in practice, they could form self-assembled monolayer (SAM) heterojunctions, and future systems could be designed to yield a noncovalent polymeric network of nanobelts for long range charge transport.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Molecular Junctions: Control of the Energy Gap Achieved by a Pinning Effect

Single-molecule junctions are the constitutive components of molecular electronics circuits. For any potential application, the energy gap in the junction, i.e., the accumulated energy difference between the electrode Fermi level and the two frontier energy levels of the molecule, is a key property. In this study, using the nonequilibrium Green’s function coupled to the density functional theory framework (NEGF-DFT) method, we show that the gap of the molecule inserted between electrodes can differ largely from the gap of the same molecule, at the isolated level. It can be widely compressed by tuning the alignment mechanism at each metal/molecule interface. In the context of molecular rectification, we show that this mechanism relates to the pinning effect. We discuss the different parameters affecting the compression of the gap and its efficiency. Interestingly, we find that the structure both of the molecule and of the anchoring group plays an important role. Finally, we investigate the evolution of these features out-of-equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Enhancement of Resonant Energy Transfer Due to an Evanescent Wave from the Metal

The high density of evanescent modes in the vicinity of a metal leads to enhancement of the near-field Förster resonant energy transfer (FRET) rate. In this paper, we present a classical approach to calculate the FRET rate based on the dyadic Green’s function of an arbitrary dielectric environment and consider the nonlocal limit of material permittivity in the case of the metallic half-space and thin film. In a dimer system, we find that the FRET rate is enhanced due to shared evanescent photon modes bridging a donor and an acceptor. Furthermore, a general expression for the FRET rate for multimer systems is derived. Finally, the presence of a dielectric environment and the path interference effect enhance the transfer rate, depending on the combination of distance and geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity

We examine the distribution of ionic species in charged, microphase-separated diblock copolymers by relying on coarse-grained simulations of the underlying materials. The model adopted here has been particularly useful in understanding the behavior of neutral block polymer systems. In this work, it is extended to describe charged molecules. A simulation methodology is proposed in which dielectric inhomogeneities within the phase-separated systems are taken into account by solving on-the-fly Poisson's equation for spatially varying dielectric permittivity and calculating the corresponding electric fields. The Green's function appropriate for a periodic and ionic system is explicitly calculated and used in simulations to arrive at phase diagrams as a function of salt concentration and copolymer composition. In conclusion, the systems considered here are representative of lithium salt-doped diblock copolymers, which could be of potential use for solid-electrolyte batteries.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach

Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of material properties with defects are often limited to high defect density. Here, we study effects of exciton-defect interactions on optical absorption and photoluminescence spectra in monolayer MoS 2 using a first-principles T-matrix approach. We demonstrate that exciton-defect bound states can be captured by the disorderaveraged Green’s function with the T-matrix approximation and further analyze their optical properties. Our approach yields photoluminescence spectra in good agreement with experiments and provides a new, computationally efficient framework for simulating optical properties of disordered 2D materials from firstprinciples.

T-matrix↗
DOE OSTI2015

Large Scale GW Calculations

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Comparing EGF Methods for Estimating Corner Frequency and Stress Drop from P-wave Spectra

Empirical Green's functions (EGF) are widely applied to correct earthquake spectra for attenuation and other path effects in order to estimate corner frequencies and stress drops, but these source parameter estimates often exhibit poor agreement between different studies. We investigate this issue by analyzing a compact cluster of over 3000 aftershocks of the 1992 Landers earthquake. We apply and compare two different analysis and modeling methods: (1) the spectral decomposition and global EGF fitting approach, and (2) a more traditional EGF method of modeling spectral ratios. We find that spectral decomposition yields event terms that are consistent with stacks of spectral ratios for individual events, but source-parameter estimates nonetheless vary between the methods. The main source of differences comes from the modeling approach used to estimate the EGF. The global EGF-fitting approach suffers from parameter tradeoffs among the absolute stress drop, the stress-drop scaling with moment, and the high-frequency falloff rate, but has the advantage that the relative spectral shapes and stress drops among the different events in the cluster are well-resolved even if their absolute levels are not. The spectral-ratio approach solves for a different EGF for each target event without imposing any constraint on the corner frequency, f c , of the smaller events, and so can produce biased results for target-event f c . Placing constraints on the small-event f c improves the performance of the spectral-ratio method and allows the two methods to yield very similar results.

58 GEOSCIENCES↗
DOE OSTI2019

Three–Dimensional Acoustic Multipole Waveform Inversion at Yasur Volcano, Vanuatu

Acoustic waveform inversions can provide estimates of volume flow rate and erupted mass, enhancing the ability to estimate volcanic emissions. Previous studies have generally assumed a simple acoustic source (monopole); however, more complex and accurate source reconstructions are possible with a combination of equivalent sources (multipole). We deployed a high–density acoustic network around Yasur volcano, Vanuatu, including acoustic sensors on a tethered aerostat that was moved every ~15–60 min. Using this unique data set we invert for the acoustic multipole source mechanism using a grid search approach for 80 events to examine volume flow rates and dipole strengths. Our method utilizes finite–difference time–domain modeling to obtain the full 3–D Green's functions that account for topography. Inversion results are compared using a monopole–only, multipole (monopole and dipole), simulations that do not include topography, and those that use a subset of sensors. We find that the monopole source is a good approximation when topography is considered. However, initial compression amplitude is not fully captured by a monopole source so source directionality cannot be ruled out. The monopole solution is stable regardless of whether a monopole–only or multipole inversion is performed. Inversions for the dipole components produce estimates consistent with observed source directionality, though these inversions are somewhat unstable given station configurations of typical deployments. Furthermore, our results suggest that infrasound waveform inversion shows promise for realistic quantitative source estimates, but additional work is necessary to fully explore inversion stability, uncertainty, and robustness.

58 GEOSCIENCES↗
DOE OSTI2019

Volume Flow Rate Estimation for Small Explosions at Mt. Etna, Italy, From Acoustic Waveform Inversion

Rapid assessment of the volume and the rate at which gas and pyroclasts are injected into the atmosphere during volcanic explosions is key to effective eruption hazard mitigation. Here, we use data from a dense infrasound network deployed in 2017 on Mt. Etna, Italy, to estimate eruptive volume flow rates (VFRs) during small gas-and-ash explosions. We use a finite-difference time-domain approximation to compute the acoustic Green's functions and perform a full waveform inversion for a multipole source, combining monopole and horizontal dipole terms. The inversion produces realistic estimates of VFR, on the order of 4 × 10 4 m 3 /s and well-defined patterns of source directivity. This is the first application of acoustic waveform inversion at Mt. Etna. Our results demonstrate that acoustic waveform inversion is a mature and robust tool for assessment of source parameters and holds potential as a tool to provide rapid estimates of VFR in near real time.

58 GEOSCIENCES↗
DOE OSTI2020

A Nonequilibrium Thermodynamic Approach for Surface Energy Balance Closure

Abstract The surface energy imbalance, viz. that the turbulent dissipation does not fully account for available energy, has for long been an outstanding challenge in geophysical studies. In this study, we developed a novel approach based on nonequilibrium thermodynamics by representing the atmospheric boundary layer as a heat engine. In addition, an analytically tractable approach was used to estimate the ground heat flux based on Green's function approach, which in turn determines the available energy that drives the atmospheric heat engine. The proposed model was evaluated using heat fluxes measured by eight AmeriFlux eddy covariance towers with atmospheric temperature profiles recorded at adjacent radiosonde sites. The surface energy balance closure can be improved by ~11% over various landscapes, by including the estimated power production from the atmospheric heat engine.

Li, Peiyuan↗
DOE OSTI2020

Seismicity and Stress Associated With a Fluid-Driven Fracture: Estimating the Evolving Geometry

A coupled approach, combining the theory of rate- and state-dependent friction and methods from poroelasticity, forms the basis for a quantitative relationship between displacements and fluid leak-off from a growing fracture and changes in the rate of seismic events in the region surrounding the fracture. Poroelastic Green's functions link fracture aperture changes and fluid flow from the fracture to changes in the stress field and pore pressure in the adjacent formation. The theory of rate- and state-dependent friction provides a connection between Coulomb stress changes and variations in the rate of seismic events. Numerical modeling indicates that the Coulomb stress changes can vary significantly between formations with differing properties. The relationship between the seismicity rate changes and the changes in the formation stresses and fluid pressure is nonlinear, but a transformation produces a quantity that is linearly related to the aperture changes and fluid leak-off from the fracture. The methodology provides a means for mapping changes in seismicity into fracture aperture changes and to image an evolving fracture. An application to observed microseismicity associated with a hydrofracture reveals asymmetric fracture propagation within two main zones, with extended propagation in the upper zone. Furthermore, the time-varying volume of the fracture agrees with the injected volume, given by the integration of rate changes at the injection well, providing validation of the estimated aperture changes.

58 GEOSCIENCES↗
DOE OSTI2021

Regional Moment Tensor Inversion Using Rotational Observations

There are benefits from the addition of rotational motions to translational displacements for moment tensor (MT) inversions. The rotational radiation pattern is orthogonal to the shear radiation pattern, thus incorporating rotations is equivalent to gaining another observation point on the focal sphere. We demonstrated this by simulating curl and displacement wavefields for a regional distance station. Thus, one 6-C station (3-Component translational + 3-Component rotational) gathers the same information on radiation pattern as two 3-C stations at 90° azimuth from one another along the focal plane axis, which is sometimes difficult to obtain when restricted to surface sensors. We added rotational Green's functions to a regional MT inversion scheme (long-period, time-domain, and linear inversion) by computing spatial gradients from f-κ reflectivity synthetics. For rotational data, we used Array Derived Rotations (ADR) from Piñon Flats Observatory Array and Golay array deployed during IRIS Community Wavefield Demonstration Experiment. The hope is to ultimately use compact and field deployable broadband rotational seismometers instead of ADRs. Rotational motions were predicted from well-constrained deviatoric MT solutions of nine earthquakes recorded by the arrays and other seismic networks. Additionally, we formed three station sparse datasets with (3-C and 6-C) and without rotational ground motions (3-C only) for eight earthquakes testing the benefits of including rotational waveforms in MT inversions when they are equally weighted with translational waveforms. Adding rotational motions improved the double-couple components and reduced compensated-linear-vector-dipole and isotropic components in full-MT solutions using sparse datasets with poor coverage.

58 GEOSCIENCES↗