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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interfacial electron-phonon coupling and quantum confinement in ultrathin Yb films on graphite

Interfacial electron-phonon coupling in ultrathin films has attracted much interest recently. Here, by combining angle-resolved photoemission spectroscopy and scanning tunneling microscopy, we report quantized electronic states and strong interfacial electron-phonon coupling in ultrathin Yb films on graphite. We observed clear kinks in the energy-momentum dispersion of quantum well states, and the kink positions agree well with the energies of optical phonons of graphite. The extracted coupling strength λ is largest for the thinnest film with a preferred (“magic”) thickness of four monolayers and exhibits a strong band dependence, which can be qualitatively accounted for by a simple model. The interfacial electron-phonon coupling also gives rise to characteristic steplike structures in the $dI/dV$ spectra, implying dominant coupling with the phonons with zero in-plane momentum. A Lifshitz transition occurs at higher coverage, where quantum well states derived mainly from 5d electrons dominate near the Fermi level and possess large effective mass (up to ~ 19 m e ). Here our results highlight the potentially important role of interfacial electron-phonon interaction for ultrathin films and provide spectroscopic insight to understand this cross-interface fermion-boson interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Strong coupling problem with time-varying sound speed

For a single scalar field with unit sound speed minimally coupled to Einstein gravity, there are exactly three distinct cosmological solutions which produce a scale invariant spectrum of curvature perturbations in a dynamical attractor background, assuming vacuum initial conditions: slow-roll inflation; a slowly contracting adiabatic ekpyrotic phase, described by a rapidly-varying equation of state; and an adiabatic ekpyrotic phase on a slowly expanding background. Of these three, only inflation remains weakly coupled over a wide range of modes, while the other scenarios can produce at most 12 e-folds of scale invariant and Gaussian modes. In this paper, we investigate how allowing the speed of sound of fluctuations to evolve in time affects this classification. While in the presence of a variable sound speed there are many more scenarios which are scale invariant at the level of the two-point function, they generically suffer from strong coupling problems similar to those in the canonical case. There is, however, an exceptional case with superluminal sound speed, which suppresses non-Gaussianities and somewhat alleviates strong coupling issues. We focus on a particular realization of this limit and show these scenarios are constrained and only able to produce at most 28 e-folds of scale invariant and Gaussian perturbations. A similar bound should hold more generally - the condition results from the combined requirements of matching the observed amplitude of curvature perturbations, demanding that the Hubble parameter remain sub-Planckian and keeping non-Gaussianities under control. We therefore conclude that inflation remains the unique cosmological scenario, assuming a single degree of freedom on an attractor background, capable of producing arbitrarily many scale invariant modes while remaining weakly coupled. Alternative mechanisms must inevitably be unstable or rely on multiple degrees of freedom.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Dynamic model of streamer coupling for the homogeneity of glowlike dielectric barrier discharges at near-atmospheric pressure

A streamer coupling theory is developed to describe the formation of homogenous emission and the high propagation speed of emission patterns in near-atmospheric pressure discharges. By considering the effects of both electron diffusion and electronic drift in the streamer head, the minimum required preionization level n{sub min} for the formation of streamer coupling is found to be dependent on electric field strength, gas pressure, and electron temperature. The final stage of discharge is a microdischarge, when the preionization level n{sub 0} is smaller than n{sub min}. However, when n{sub 0} is larger than n{sub min}, streamers can couple to each other and form a glowlike discharge, and the homogeneity and propagation speed of the emission pattern in the streamer coupling head increases with the preionization level. The streamer coupling model can also be possibly used to explain many phenomenon in near-atmospheric pressure discharges, such as the bulletlike luminous discharge when atmospheric pressure plasma jets eject into ambient air.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Interfacial Electron-Phonon Coupling Constants Extracted from Intrinsic Replica Bands in Monolayer FeSe/SrTiO 3

The observation of replica bands by angle-resolved photoemission spectroscopy has ignited interest in the study of electron-phonon coupling at low carrier densities, particularly in monolayer FeSe/SrTiO 3 , where the appearance of replica bands has motivated theoretical work suggesting that the interfacial coupling of electrons in the FeSe layer to optical phonons in the SrTiO 3 substrate might contribute to the enhanced superconducting pairing temperature. Alternatively, it has also been recently proposed that such replica bands might instead originate from extrinsic final state losses associated with the photoemission process. Here, we perform a quantitative examination of replica bands in monolayer FeSe/SrTiO 3 , where we are able to conclusively demonstrate that the replica bands are indeed signatures of intrinsic electron-boson coupling, and not associated with final state effects. A detailed analysis of the energy splittings and relative peak intensities between the higher-order replicas, as well as other self-energy effects, allows us to determine that the interfacial electron-phonon coupling in the system corresponds to a value of λ=0.19±0.02, providing valuable insights into the enhancement of superconductivity in monolayer FeSe/SrTiO 3 . The methodology employed here can also serve as a new and general approach for making more rigorous and quantitative comparisons to theoretical calculations of electron-phonon interactions and coupling constants.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum Bipolaron Superconductivity from Quadratic Electron-Phonon Coupling

When the electron-phonon coupling is quadratic in the phonon coordinates, electrons can pair to form bipolarons due to phonon zero-point fluctuations, a purely quantum effect. Here we study superconductivity originating from this pairing mechanism in a minimal model and reveal that, in the strong coupling regime, the critical temperature (T c ) is only mildly suppressed by the coupling strength, in stark contrast to the exponential suppression in linearly coupled systems, thus implying higher optimal T c values. We demonstrate that large coupling constants of this flavor are achieved in known materials such as perovskites, and discuss strategies to realize such superconductivity using superlattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Diverse Manifestations of Electron-Phonon Coupling in a Kagome Superconductor

Recent angle-resolved photoemission spectroscopy (ARPES) experiments on the kagome metal CsV_{3}Sb_{5} revealed distinct multimodal dispersion kinks and nodeless superconducting gaps across multiple electron bands. The prominent photoemission kinks suggest a definitive coupling between electrons and certain collective modes, yet the precise nature of this interaction and its connection to superconductivity remain to be established. Here, employing the state-of-the-art ab initio many-body perturbation theory computation, we present direct evidence that electron-phonon (e-ph) coupling induces the multimodal photoemission kinks in CsV_{3}Sb_{5}, and profoundly, drives the nodeless s-wave superconductivity, showcasing the diverse manifestations of the e-ph coupling. Our calculations well capture the experimentally measured kinks and their fine structures, and reveal that vibrations from different atomic species dictate the multimodal behavior. Results from anisotropic GW-Eliashberg equations predict a phonon-mediated superconductivity with nodeless s-wave gaps, in excellent agreement with various ARPES and scanning tunneling spectroscopy measurements. Despite the universal origin of the e-ph coupling, the contributions of several characteristic phonon vibrations vary in different phenomena, highlighting a versatile role of e-ph coupling in shaping the low-energy excitations of kagome metals.

Electron-phonon coupling↗
DOE OSTI2015

Radiation Effects on Luminescent Coupling in III-V Solar Cells

Advances in the architecture of GaInP solar cells have recently lead to ~21% conversion efficiencies under the global spectrum due to high radiative efficiencies, and the resulting strong luminescent coupling in GaInP/GaAs tandems has lead to record dual-junction efficiencies. The suitability of these newer GaInP cells to space applications has not been examined, however. Here we present a study to compare the radiation hardness of rear-heterojunction and more traditional GaInP junctions and the resulting luminescent coupling. Pairs of GaInP/GaAs tandem cells were irradiated with 1 MeV electrons at fluences up to 1015 e/cm2. The cells were thoroughly characterized, before and after irradiation, by measuring the quantum efficiency, IV characteristics, electroluminescence and luminescent coupling. We find the luminescent coupling to be unchanged below ~1013 e/cm2, and to decrease to zero by 1015 e/cm2. For all fluence levels, the rear heterojunction structure had a higher coupling constant than the front junction structure. Despite these advantages, the efficiency degraded at the same rate for both structures.

14 SOLAR ENERGY↗
DOE OSTI2020

Minimizing Timing Jitter’s Impact on Ground-Penetrating Radar Array Coupling Signals

This article presents a novel investigation into the effect of receiver timing jitter on the quality of imaging of ground-penetrating radar systems. We explicitly show the impact of timing jitter throughout an entire example processing pipeline. The process of coupling removal in systems whose receivers have a random Gaussian-distributed jitter with a high standard deviation leaves randomly distributed residue in the radar image. This residue, called jitter-induced coupling noise, extends even into the expected target domain which may cause false alarms. This residue approximately follows a sum of Gaussian and Gamma distributions based on the higher order derivatives of the coupling signal. Once migrated to create an image, the coupling residue is best described by a Weibull distribution. We show that simple filtering does not remove enough residue and propose two preventative design specifications called the linear slope and migrated probability specifications. Antenna and system designers should use these specifications to assess the true severity of coupling signals in a given jitter environment.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Spatial-symmetry-induced dark states and charge trapping effects in the coupled quantum dots

In a system of N interacting single-level quantum dots (QDs), we study the relaxation dynamics and the current–voltage characteristics determined by symmetry properties of the QD arrangement. Different numbers of dots, initial charge configurations, and various coupling regimes to reservoirs are considered. We reveal that effective charge trapping occurs for particular regimes of coupling to the reservoir when more than two dots form a ring structure with the C{sub N} spatial symmetry. We reveal that the effective charge trapping caused by the C{sub N} spatial symmetry of N coupled QDs depends on the number of dots and the way of coupling to the reservoirs. We demonstrate that the charge trapping effect is directly connected with the formation of dark states, which are not coupled to reservoirs due to the system spatial symmetry C{sub N}. We also reveal the symmetry blockade of the tunneling current caused by the presence of dark states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electron–Phonon Coupling in Eliashberg–McMillan Theory Beyond Adiabatic Approximation

Eliashberg–McMillan theory of superconductivity is essentially based on the adiabatic approximation. Small parameter of perturbation theory is given by λ((Ω{sub 0})/(E{sub F})) ≪ 1, where λ is the dimensionless electron–phonon coupling constant, Ω{sub 0} is characteristic phonon frequency, while E{sub F} is Fermi energy of electrons. Here we present an attempt to describe the electron–phonon interaction within Eliashberg–McMillan approach in situation, when characteristic phonon frequency Ω{sub 0} becomes large enough (comparable to, or exceeding, the Fermi energy E{sub F}). We consider the general definition of electron–phonon pairing coupling constant λ, taking into account the finite value of phonon frequency. Also, we obtain the simple expression for generalized coupling constant λ-tilde that determines the mass renormalization, with the account of finite width of conduction band, which describes the smooth transition from the adiabatic regime to the region of strong nonadiabaticity. In the case of strong nonadiabaticity, when Ω{sub 0} ≫ E{sub F}, the new small parameter appears, λ((E{sub F})/(Ω{sub 0})) ~ λ(D/(Ω{sub 0})) ≪ 1 (D is conduction band half-width), and corrections to electronic spectrum become irrelevant. At the same time, the temperature of superconducting transition T{sub c} in antiadiabatic limit is still determined by Eliashberg–McMillan coupling constant λ, while the preexponential factor in the expression for T{sub c}, conserving the form typical of weak-coupling theory, is determined by the bandwidth (Fermi energy). For the case of interaction with a single optical phonon, we derive the single expression for T{sub c}, valid both in adiabatic and antiadiabatic regimes and describing the continuous transition between these two limiting cases. The results obtained are discussed in the context of superconductivity in FeSe/STO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

On the Use of Coupled Wind, Wave, and Current Fields in the Simulation of Loads on Bottom-Supported Offshore Wind Turbines during Hurricanes: March 2012 - September 2015

In the United States, potential offshore wind plant sites have been identified along the Atlantic seaboard and in the Gulf of Mexico. It is imperative that we define external conditions associated with hurricanes and severe winter storms and consider load cases for which wind turbines may need to be designed. We selected two hurricanes, Ike (2008) and Sandy (2012), and investigated the effect these tropical storms would have on bottom-supported offshore wind turbines that were hypothetically in or close to their path as they made landfall. For realistic turbine loads assessment, it is important that the coupled influences of the changing wind, wave, and current fields are simulated throughout the evolution of the hurricanes. We employed a coupled model--specifically, the University of Miami Coupled Model (UMCM)--that integrates atmospheric, wave, and ocean components to produce needed wind, wave, and current data. The wind data are used to generate appropriate vertical wind profiles and full wind velocity fields including turbulence; the current field over the water column is obtained by interpolated discrete output current data; and short-crested irregular second-order waves are simulated using output directional wave spectra from the coupled model. We studied two monopile-supported offshore wind turbines sited in 20 meters of water in the Gulf of Mexico to estimate loads during Hurricane Ike, and a jacket space-frame platform-supported offshore wind turbine sited in 50 meters of water in the mid-Atlantic region to estimate loads during Hurricane Sandy. In this report we discuss in detail how the simulated hurricane wind, wave, and current output data are used in turbine loads studies. In addition, important characteristics of the external conditions are studied, including the relative importance of swell versus wind seas, aerodynamic versus hydrodynamic forces, current velocity effects, yaw control options for the turbine, hydrodynamic drag versus inertia forces, and soil-structure interaction effects. A detailed framework is presented that explains how coupled inputs can be included in turbine loads studies during a hurricane. This framework can aid in future efforts aimed at developing offshore wind turbine design criteria and load cases related to hurricanes.

16 TIDAL AND WAVE POWER↗
DOE OSTI2018

SIERRA Code Coupling Module: Arpeggio User Manual (V.4.5)

The SNL Sierra Mechanics code suite is designed to enable simulation of complex multiphysics scenarios. The code suite is composed of several specialized applications which can operate either in standalone mode or coupled with each other. Arpeggio is a supported utility that enables loose coupling of the various Sierra Mechanics applications by providing access to Framework services that facilitate the coupling. More importantly Arpeggio orchestrates the execution of applications that participate in the coupling. This document describes the various components of Arpeggio and their operability. The intent of the document is to provide a fast path for analysts interested in coupled applications via simple examples of its usage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Overlapping Domain Coupling of Multidimensional and System Codes in NEAMS - Pronghorn and SAM

This report describes the implementation and testing of domain-overlapping coupling of the Pronghorn and SAM codes. Both Pronghorn and SAM are codes developed by the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program for analysis of advanced nuclear reactors. Pronghorn focuses on analyzing multi-dimensional core flow conditions, while SAM focuses on analysis of the entire system including, among other components, piping, pumps, and heat exchangers. It is desirable for many advanced reactor thermal-hydraulics simulations to couple Pronghorn and SAM to obtain self-consistent solutions in the core and the system. The domain-overlapping coupling approach provides a robust and numerically efficient candidate for this coupling. We describe the algorithm for obtaining self-consistent solutions between a SAM network of flow channels and an overlapped multi-dimensional Pronghorn domain. The algorithm is tested for a variety of simple canonical test problems and a model of the Molten Salt Reactor Experiment (MSRE). Results demonstrate that the domain overlapping coupling approach provides consistent pressure, mass flow rate, enthalpy, and passive scalar distributions between Pronghorn and SAM and converges reliably and efficiently (at most 15 iterations, usually much less than 10) for the considered test problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Molecular Dynamic Studies of Dye–Dye and Dye–DNA Interactions Governing Excitonic Coupling in Squaraine Aggregates Templated by DNA Holliday Junctions

Dye molecules, arranged in an aggregate, can display excitonic delocalization. The use of DNA scaffolding to control aggregate configurations and delocalization is of research interest. Here, we applied Molecular Dynamics (MD) to gain an insight on how dye–DNA interactions affect excitonic coupling between two squaraine (SQ) dyes covalently attached to a DNA Holliday junction (HJ). We studied two types of dimer configurations, i.e., adjacent and transverse, which differed in points of dye covalent attachments to DNA. Three structurally different SQ dyes with similar hydrophobicity were chosen to investigate the sensitivity of excitonic coupling to dye placement. Each dimer configuration was initialized in parallel and antiparallel arrangements in the DNA HJ. The MD results, validated by experimental measurements, suggested that the adjacent dimer promotes stronger excitonic coupling and less dye–DNA interaction than the transverse dimer. Additionally, we found that SQ dyes with specific functional groups (i.e., substituents) facilitate a closer degree of aggregate packing via hydrophobic effects, leading to a stronger excitonic coupling. This work advances a fundamental understanding of the impacts of dye–DNA interactions on aggregate orientation and excitonic coupling.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Photocrosslinking Probes Proximity of Thymine Modifiers Tethering Excitonically Coupled Dye Aggregates to DNA Holliday Junction

A DNA Holliday junction (HJ) has been used as a versatile scaffold to create a variety of covalently templated molecular dye aggregates exhibiting strong excitonic coupling. In these dye-DNA constructs, one way to attach dyes to DNA is to tether them via single long linkers to thymine modifiers incorporated in the core of the HJ. Here, using photoinduced [2 + 2] cycloaddition (photocrosslinking) between thymines, we investigated the relative positions of squaraine-labeled thymine modifiers in the core of the HJ, and whether the proximity of thymine modifiers correlated with the excitonic coupling strength in squaraine dimers. Photocrosslinking between squaraine-labeled thymine modifiers was carried out in two distinct types of configurations: adjacent dimer and transverse dimer. The outcomes of the reactions in terms of relative photocrosslinking yields were evaluated by denaturing polyacrylamide electrophoresis. We found that for photocrosslinking to occur at a high yield, a synergetic combination of three parameters was necessary: adjacent dimer configuration, strong attractive dye–dye interactions that led to excitonic coupling, and an A-T neighboring base pair. The insight into the proximity of dye-labeled thymines in adjacent and transverse configurations correlated with the strength of excitonic coupling in the corresponding dimers. To demonstrate a utility of photocrosslinking, we created a squaraine tetramer templated by a doubly crosslinked HJ with increased thermal stability. These findings provide guidance for the design of HJ-templated dye aggregates exhibiting strong excitonic coupling for exciton-based applications such as organic optoelectronics and quantum computing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Improving climate model coupling through a complete mesh representation: a case study with E3SM (v1) and MOAB (v5.x)

One of the fundamental factors contributing to the spatiotemporal inaccuracy in climate modeling is the mapping of solution field data between different discretizations and numerical grids used in the coupled component models. The typical climate computational workflow involves evaluation and serialization of the remapping weights during the preprocessing step, which is then consumed by the coupled driver infrastructure during simulation to compute field projections. Tools like Earth System Modeling Framework (ESMF) and TempestRemap offer capability to generate conservative remapping weights, while the Model Coupling Toolkit (MCT) that is utilized in many production climate models exposes functionality to make use of the operators to solve the coupled problem. However, such multistep processes present several hurdles in terms of the scientific workflow and impede research productivity. In order to overcome these limitations, we present a fully integrated infrastructure based on the Mesh Oriented datABase (MOAB) library, which allows for a complete description of the numerical grids and solution data used in each submodel. Through a scalable advancing-front intersection algorithm, the supermesh of the source and target grids are computed, which is then used to assemble the high-order, conservative, and monotonicity-preserving remapping weights between discretization specifications. The Fortran-compatible interfaces in MOAB are utilized to directly link the submodels in the Energy Exascale Earth System Model (E3SM) to enable online remapping strategies in order to simplify the coupled workflow process. We demonstrate the superior computational efficiency of the remapping algorithms in comparison with other state-of-the-science tools and present strong scaling results on large-scale machines for computing remapping weights between the spectral element atmosphere and finite volume discretizations on the polygonal ocean grids.

58 GEOSCIENCES↗
DOE OSTI2026

Implementation of a Three-Dimensional Planetary Boundary Layer Parameterization in a Coupled Modeling System and Evaluation of "Gray Zone" Simulations of a Wind-Wave Event Off the US California Coast Using Observations

A three-dimensional (3D) planetary boundary layer (PBL) parameterization was added to the Coupled Ocean Atmosphere Wave Sediment Transport (COAWST) model and the first coupled atmosphere/wave "gray zone" simulations were carried out using the 3D PBL parameterization. A case study of a significant wind-wave event from 4-8 November 2020 off the US west coast was examined, with a focus on the impacts of the event within an approximate 280x280 km central California coastal region covering the Bureau of Ocean Energy Management Morro Bay wind energy lease area. Simulations with both one-dimensional (1D; Yonsei University) and 3D PBL parameterizations were examined in this nest with ..delta..x=400 m. Two-way coupling was active, with near-surface winds feeding back to the wave model and bulk wave statistics feeding back to the atmospheric model. Both simulations compared favorably with buoy observations in capturing the timing and magnitude of wind speed, temperature, dewpoint, and significant wave height, as the front associated with the maritime weather system moved southward across coastal California. However, wind speed errors over land were larger. Time series of the vertical profile of winds below z=250 m from the simulations compared favorably with observations from the US Dept. of Energy Morro Bay Doppler lidar buoy. Differences between the coupled 1D and 3D PBL simulations were minor. The most notable difference was that the simulation using the 3D PBL parameterization had approximately 10 % weaker winds at the peak of the event causing 10 % lower significant wave heights. This difference was shown to be mostly due to differences in the vertical mixing treatment between the parameterizations, in particular the nonlocal downward mixing of higher momentum air in the 1D Yonsei University parameterization in convective conditions. Overall, this work demonstrates that the 3D PBL parameterization can be used in a coupled atmosphere/wave modeling framework with similar behaviors as traditional PBL parameterizations that do not provide horizontal turbulent variances and fluxes.

16 TIDAL AND WAVE POWER↗
NASA NTRSDate not supplied

Ares: A Coupling Methodology for Ablation Modeling

To enable modeling of complex and coupled ablation problems, a multi-physics framework is developed. A methodology for modeling shape change in coupled systems is presented. The approach taken to model gas-surface interactions and translate coupled surface phenomena to physically meaningful boundary conditions in the distinct solvers is discussed. Particular emphasis is placed on the nature of coupled boundary conditions pertaining to surface energy and mass balances as well as surface chemistry modeling. The developed methodology is used to simulate a shear test in arc-jet conditions in order to assess the validity of the coupled approach as well as the implementation of the relevant physical processes.

EDL↗