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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗
DOE OSTI2020

Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy

We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using ultrafast transient polarization spectroscopy, extending the well-known technique of optical Kerr effect spectroscopy to excited electronic states. The third-order nonlinear response of the excited molecular ensemble is measured using a pair of femtosecond pulses following a third femtosecond pulse that populates the S 1 excited state. By measuring this response, which is highly sensitive to details of the excited state character and structure, as a function of time delays between the three pulses involved, we extract the dephasing time of the wave packet on the excited state. The dephasing time, measured as a function of time delay after pump excitation, shows oscillations indicating oscillatory wave packet dynamics on the excited state. Finally, from the experimental measurements and supporting theoretical calculations, we deduce that the wave packet completely leaves the S 1 state potential energy surface after three traversals of the intersystem crossing between the singlet S 1 and triplet T 2 states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantifying transport and electrocatalytic reaction processes in a gastight rotating cylinder electrode reactor via integration of Computational Fluid Dynamics modeling and experiments

Understanding the complexity of the multiple processes of mass, momentum, charge, and heat transport, and how these affect reaction kinetics at the electrode/electrolyte interface is one of the major challenges in the field of energy and catalysis. The rapid and rational scale-up of electrocatalytic systems to industrial scales require a detailed understanding of nonlinear transport-reaction processes, accessible only through the building of multi-physics models that capture with high fidelity the complexity of real-world devices. The gastight rotating cylinder electrode (RCE) reactor is a promising lab-scale tool that can decouple transport from intrinsic kinetics to generate data for first-principle models useful in the design of industrial, electrochemical reactors. Computational Fluid Dynamics (CFD) studies have previously been used to investigate the bulk flow in RCE reactors for simple corrosion and electroplating processes. However, the quantification of changes in local concentration within the viscous layer where catalysis takes place requires capturing the correct flow conditions inside the hydrodynamic boundary layer near the surface of the electrode. Further, this requires simulations with spatial resolution in the nm and μm scale and temporal resolutions between ms and s scales that are similar to the timescales for reactions on the electrode surface. In this study, experimental electrocatalysis is combined with CFD modeling to elucidate and parameterize the hydrodynamics in a gastight RCE reactor. CFD simulations of the electrochemical ferricyanide reduction reaction under mass transport limited conditions are used to evaluate the validity of the CFD model parameters by comparing calculated dimensionless mass transport descriptors to dimensionless correlations obtained experimentally. Justifications for assumptions and details of the simulation methods used in this study are presented to provide a detailed understanding of the effect that each model parameter has on the ability to accurately simulate electrocatalysis in RCE systems. The simulation methodology reported here is a first step towards the development of multi-scale models for the study of transport dependent electrocatalytic processes, such as the electrochemical transformation of CO 2 to fuels and chemicals.

42 ENGINEERING↗
DOE OSTI2022

Using an Explainable Machine Learning Approach to Characterize Earth System Model Errors: Application of SHAP Analysis to Modeling Lightning Flash Occurrence

Abstract Computational models of the Earth System are critical tools for modern scientific inquiry. Efforts toward evaluating and improving errors in representations of physical and chemical processes in these large computational systems are commonly stymied by highly nonlinear and complex error behavior. Recent work has shown that these errors can be effectively predicted using modern Artificial Intelligence (A.I.) techniques. In this work, we go beyond these previous studies to apply an explainable A.I. technique to not only predict model errors but also move toward understanding the underlying reasons for successful error prediction. We use XGBoost classification trees and SHapley Additive exPlanations analysis to explore the errors in the prediction of lightning occurrence in the NASA Goddard Earth Observing System model, a widely used Earth System Model. This explainable error prediction system can effectively predict the model error and indicates that the errors are strongly related to convective processes and the characteristics of the land surface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Probing the ultrafast gain and refractive index dynamics of a VECSEL

Typically, strong gain saturation and gain dynamics play a crucial role in semiconductor laser mode-locking. While there have been several investigations of the ultrafast gain dynamics in vertical-external-cavity surface-emitting lasers (VECSELs), little is known about the associated refractive index changes. Yet, such refractive index changes do not only have a profound impact on the pulse formation process leading to self-phase modulation, which needs to be compensated by dispersion, but they are also of particular relevance for assessing the feasibility of Kerr-lens mode-locking of VECSELs. Here, we measure both refractive index as well as gain dynamics of a VECSEL chip using the ultrafast beam deflection method. We find that, in contrast to the gain dynamics, the refractive index dynamics is dominated by an instantaneous (100 fs) and a very slow component (100 ps). The time-resolved measurement of nonlinear refraction allows us to predict a pulse-length dependent, effective nonlinear refractive index n 2,eff , which is shown to be negative and on the order of 10 -16 m 2 =W for short pulse lengths (100 fs). It becomes positive for large excitation fluences and large pulse lengths (few ps). These results agree with some previous reports of self-mode-locked VECSELs for which the cavity design and pulse properties determine sign and strength of the nonlinear refractive index when assuming Kerr-lens mode-locking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

2-D soil zymography: Accounting for the spatial variation of pH

Soil zymography is commonly used to quantify spatial distribution of hydrolytic enzyme activities on soil and plant root surfaces. It is recommended to adjust pH in zymography substrates and calibration solutions with respect to soil/root pH. However, pH values may vary greatly within a few mm of plant rhizosphere, potentially altering the distribution of pH in zymography membranes. Despite the fact that the effect of pH on the calibration of zymography membranes is generally known, its potential impact on zymography results is unaccounted for in processing zymography images and calculations of enzyme activity. In this study we assessed the effect of pH variations on the persistency of the methylumbelliferone (MUF) calibration. The studied pH values ranged from 4.5 to 7.5. The MUF calibration curves greatly deviated from that at a reference pH of 6.5, with a marked nonlinear increase of deviation with greater membrane brightness. We suggest that the problem can be partially alleviated by reducing the membrane incubation time. However, such deviations suggest the need for a more comprehensive resolution via mapping pH and using pH-specific calibrations to process zymography images. Here, we developed a MATLAB code to implement a pixel-based correction of enzyme activity for pH in processing time-lapse zymography images.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Three-dimensional inhomogeneity of electron-temperature-gradient turbulence in the edge of tokamak plasmas

Nonlinear multiscale gyrokinetic simulations of a Joint European Torus edge pedestal are used to show that electron-temperature-gradient (ETG) turbulence has a rich three-dimensional structure, varying strongly according to the local magnetic-field configuration. In the plane normal to the magnetic field, the steep pedestal electron temperature gradient gives rise to anisotropic turbulence with a radial (normal) wavelength much shorter than in the binormal direction. In the parallel direction, the location and parallel extent of the turbulence are determined by the variation in the magnetic drifts and finite-Larmor-radius (FLR) effects. The magnetic drift and FLR topographies have a perpendicular-wavelength dependence, which permits turbulence intensity maxima near the flux-surface top and bottom at longer binormal scales, but constrains turbulence to the outboard midplane at shorter electron-gyroradius binormal scales. Here our simulations show that long-wavelength ETG turbulence does not transport heat efficiently, and significantly decreases overall ETG transport—in our case by ~40%—through multiscale interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Aircraft Icing Severity Evaluation

Aircraft icing refers to the ice buildup on the surface of an aircraft flying in icing conditions. The ice accretion on the aircraft alters the original aerodynamic configuration and degrades the aerodynamic performances and may lead to unsafe flight conditions. Evaluating the flow structure, icing mechanism and consequences is of great importance to the development of an anti/deicing technique. Studies have shown computational fluid dynamics (CFD) and machine learning (ML) to be effective in predicting the ice shape and icing severity under different flight conditions. CFD solves a set of partial differential equations to obtain the air flow fields, water droplets trajectories and ice shape. ML is a branch of artificial intelligence and, based on the data, the self-improved computer algorithms can be effective in finding the nonlinear mapping relationship between the input flight conditions and the output aircraft icing severity features.

Li, Sibo (ORCID:000000021705844X)↗
DOE OSTI2020

Plasmonic nanoarcs: a versatile platform with tunable localized surface plasmon resonances in octave intervals

The tunability of the longitudinal localized surface plasmon resonances (LSPRs) of metallic nanoarcs is demonstrated with key relationships identified between geometric parameters of the arcs and their resonances in the infrared. The wavelength of the LSPRs is tuned by the mid-arc length of the nanoarc. The ratio between the attenuation of the fundamental and second order LSPRs is governed by the nanoarc central angle. Beneficial for plasmonic enhancement of harmonic generation, these two resonances can be tuned independently to obtain octave intervals through the design of a non-uniform arc-width profile. Because the character of the fundamental LSPR mode in nanoarcs combines an electric and a magnetic dipole, plasmonic nanoarcs with tunable resonances can serve as versatile building blocks for chiroptical and nonlinear optical devices.

42 ENGINEERING↗
DOE OSTI2024

Synergistic Integration of Multiple Wave Energy Converters with Adaptive Resonance and Offshore Floating Wind Turbines through Bayesian Optimization

We developed a synergistic ocean renewable system where an array of Wave Energy Converters (WEC) with adaptive resonance was collocated with a Floating Offshore Wind Turbine (FOWT) such that the WECs, capturing wave energy through the resonance adapting to varying irregular waves, consequently reduced FOWFT loads and turbine motions. Combining Surface-Riding WECs (SR-WEC) individually designed to feasibly relocate their natural frequency at the peak of the wave excitation spectrum for each sea state, and to obtain the highest capture width ratio at one of the frequent sea states for annual average power in a tens of kilowatts scale with a 15 MW FOWT based on a semi-submersible, Bayesian Optimization is implemented to determine the arrangement of WECs that minimize the annual representation of FOWT’s wave excitation spectra. The time-domain simulation of the system in the optimized arrangement is performed, including two sets of interactions: one set is the wind turbine dynamics, mooring lines, and floating body dynamics for FOWT, and the other set is the nonlinear power-take-off dynamics, linear mooring, and individual WECs’ floating body dynamics. Those two sets of interactions are further coupled through the hydrodynamics of diffraction and radiation. For sea states comprising Annual Energy Production, we investigate the capture width ratio of WECs, wave excitation on FOWT, and nacelle acceleration of the turbine compared to their single unit operations. We find that the optimally arranged SR-WECs reduce the wave excitation spectral area of FOWT by up to 60% and lower the turbine’s peak nacelle acceleration by nearly 44% in highly occurring sea states, while multiple WECs often produce more than the single operation, achieving adaptive resonance with a larger wave excitation spectra for those sea states. The synergistic system improves the total Annual Energy Production (AEP) by 1440 MWh, and we address which costs of Levelized Cost Of Energy (LCOE) can be reduced by the collocation.

Engineering↗
DOE OSTI2022

Ultra-broadband mid-infrared generation in dispersion-engineered thin-film lithium niobate

Thin-film lithium niobate (TFLN) is an emerging platform for compact, low-power nonlinear-optical devices, and has been used extensively for near-infrared frequency conversion. Recent work has extended these devices to mid-infrared wavelengths, where broadly tunable sources may be used for chemical sensing. To this end, we demonstrate efficient and broadband difference frequency generation between a fixed 1-µm pump and a tunable telecom source in uniformly-poled TFLN-on-sapphire by harnessing the dispersion-engineering available in tightly-confining waveguides. We show a simultaneous 1–2 order-of-magnitude improvement in conversion efficiency and ∼5-fold enhancement of operating bandwidth for mid-infrared generation when compared to equal-length conventional lithium niobate waveguides. We also examine the effects of mid-infrared loss from surface-adsorbed water on the performance of these devices.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Impact of CH 4 addition on the electron properties and electric field dynamics in a Ar nanosecond-pulsed dielectric barrier discharge

Non-equilibrium plasmas derive their low temperature reactivity from producing and driving energetic electrons and active species under large electric fields. Therefore, the impact of reactants on the plasma properties including electron number density, electric field, and electron temperature is critical for applications such as plasma CH 4 reforming. Due to experimental complexity, electron properties and the electric field are rarely measured together in the same discharge. Here, we combine time-resolved Thomson scattering and electric field induced second harmonic generation (EFISH) to probe electron temperature, electron density, and electric field strength in a 60 Torr CH 4 /Ar nanosecond-pulsed dielectric barrier discharge (ns-DBD) while varying the CH 4 mole fraction from 0 to 8%. These measurements are compared to a 1-D numerical model to benchmark its predictions and identify areas of uncertainty. Nonlinear coupling between CH 4 addition, electron temperature, electron density, and the electric field was directly observed. Contrary to previous measurements in He, the electron temperature increased with CH 4 mole fraction. This rise in electron temperature is identified as electron heating by residual electric fields that increased with larger CH 4 mole fraction. Moreover, the electron number density has been found to decrease rapidly with the increase of methane mole fraction. Comparison of these measurements with the model yielded better agreement at higher CH 4 mole fractions and with the usage of ab initio calculated Ar electron-impact cross-sections from the B-spline R-matrix (BSR) database. Furthermore, the calculated plasma properties are shown to be sensitive to the residual surface charge implanted on the quartz dielectric surfaces. Without considering surface charge in the simulations, the calculated electric field profiles agreed well with the measurements, but the electron properties were underpredicted by more than a factor of three. Therefore, measurements of either the electric field or electron properties measurements alone are insufficient to fully validate modelling predictions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Alluvial fan morphology: A self-similar free boundary problem description

In this work, we examine approximate geometrically self-similar solutions to a parabolic free boundary value problem applied to alluvial fan surface morphology and growth. Alluvial fans are fan- or cone-shaped sedimentary deposits caused by the rapid deposition of sediment from a canyon discharging onto a flatter plain. Longitudinal, topographic profiles of fans can be readily described by a seemingly time independent dimensionless profile (DeChant et al., 1999). However, because an alluvial fan can be expected to grow over time, it is clear that this “steady” profile is certainly time dependent and can be described using a space-time self-similar solution. In an experimental and theory-based study, Guerit et al. (2014) developed a self-similar (or as they describe it a self-affine) linear solution based upon an approximate first order small parameter expansion solution for a 1-d homogeneous nonlinear diffusion equation. Direct substitution of this result into a linear diffusion equation suggests that this first order expression may not fully satisfy the associated governing equation. In contrast, we develop a more complete solution based upon a modeled approximation for the axi-symmetric formulation such that the associated temporal behavior is consistent with a 1/3 time power-law as described by Reitz and Jerolmack (2014). The resulting expression is an exact solution to a linear heat equation. Furthermore, we emphasize that a small parameter is not inherent to the resulting profile result and is not included in our model development. Though developed using rather different approaches, the formal solution developed here is in good agreement with the simple polynomial described by DeChant et al. (1999) suggesting that this self-similar solution is a suitable time dependent representation of alluvial fan longitudinal profile form and improves on earlier work.

58 GEOSCIENCES↗
DOE OSTI2025

Multi-mode THz quantum-cascade VECSELs based on disordered metasurfaces

Quantum-cascade vertical-external-cavity surface-emitting-lasers (VECSELs) based on disordered amplifying metasurfaces are demonstrated and explored as potential broadband, multi-mode THz sources. The disorder is introduced along one spatial axis of the metasurface by pseudo-randomly varying the width of its resonant ridge antennas. Compared to a quantum-cascade (QC) VECSEL based on a uniform metasurface, the disordered structure supports much more localized transverse modes with reduced spatial overlap within the QC gain material. This localization is hypothesized to facilitate the spatial hole burning of the gain material and, therefore, enable multi-mode lasing, particularly for short cavities on the order of a few wavelengths. Several devices have been fabricated and shown to differ from uniform QC-VECSELs in a few key ways, possessing highly nonlinear light-current characteristics, angle-dependent emission spectra and broadband multi-mode lasing. At most, 17 modes are simultaneously observed, spanning 680 GHz. The number of VECSEL modes is shown to have an inverse relationship with the cavity length, which is attributed to increased diffractive losses in the open plano-plano cavity. As the cavity length is tuned, the device emits over a quasi-continuous band from 3.15 to 3.97 THz or up to 4.24 THz with a longitudinal mode hop.

Morag, Eilam [Univ. of California, Los Angeles, CA↗
DOE OSTI2022

A finite micro-rotation material point method for micropolar solid and fluid dynamics with three-dimensional evolving contacts and free surfaces

This paper introduces an explicit material point method designed specifically for simulating the micropolar continuum dynamics in the finite deformation and finite microrotation regime. The material point method enables us to simulate large deformation problems while circumventing the potential mesh distortion without remeshing. To eliminate rotational motion damping and loss of angular momentum during the projection, we introduce the mapping for microinertia and angular momentum between particles and grids through the affine particle-in-cell approach. The microrotation and the curvature at each particle are updated through zero-order forward integration of the microgyration and its spatial gradient. We show that the microinertia and the angular momentum are conserved during the projections between particles and grids in our formulation. We verify the formulation and implementation by comparing with the analytical dispersion relation of micropolar waves under the small strain and small microrotation, as well as the analytical soliton solution for solids undergoing large deformation and large microrotation. Additionally we also demonstrate the capacity of the proposed computational framework to handle a wide spectrum of simulations that exhibit size effects in the geometrical nonlinear regime through three representative numerical examples, i.e., a cantilever beam torsion problem, a fragment-impact penetration problem, and a micropolar fluid discharging problem.

42 ENGINEERING↗
DOE OSTI2022

Mitigating the Impacts of Uncertain Geomagnetic Disturbances on Electric Grids: A Distributionally Robust Optimization Approach

Severe geomagnetic disturbances (GMDs) increase the magnitude of the electric field on the Earth’s surface (E-field) and drive geomagnetically-induced currents (GICs) along the transmission lines in electric grids. These additional currents can pose severe risks, such as current distortions, transformer saturation and increased reactive power losses, each of which can lead to system unreliability. Today several mitigation actions (e.g., changing grid topology) exist that can reduce the harmful GIC effects on the grids. Making such decisions can be challenging, however, because the magnitude and direction of the E-field are uncertain and non-stationary. In this paper, we model uncertain E-fields using the distributionally robust optimization (DRO) approach that determines optimal transmission grid operations such that the worst-case expectation of the system cost is minimized. We also capture the effect of GICs on the nonlinear AC power flow equations. For solution approaches, we develop an accelerated column-and-constraint generation (CCG) algorithm by exploiting a special structure of the support set of uncertain parameters representing the E-field. Extensive numerical experiments based on “epri-21” and “uiuc-150” systems, designed for GMD studies, demonstrate (i) the computational performance of the accelerated CCG algorithm, (ii) the superior performance of distributionally robust grid operations that satisfy nonlinear, nonconvex AC power flow equations and GIC constraints, in comparison with standard stochastic programming-based methods during the out-of-sample testing.

42 ENGINEERING↗
DOE OSTI2020

What causes the spread of model projections of ocean dynamic sea-level change in response to greenhouse gas forcing?

Abstract Sea levels of different atmosphere–ocean general circulation models (AOGCMs) respond to climate change forcing in different ways, representing a crucial uncertainty in climate change research. We isolate the role of the ocean dynamics in setting the spatial pattern of dynamic sea-level ( ζ ) change by forcing several AOGCMs with prescribed identical heat, momentum (wind) and freshwater flux perturbations. This method produces a ζ projection spread comparable in magnitude to the spread that results from greenhouse gas forcing, indicating that the differences in ocean model formulation are the cause, rather than diversity in surface flux change. The heat flux change drives most of the global pattern of ζ change, while the momentum and water flux changes cause locally confined features. North Atlantic heat uptake causes large temperature and salinity driven density changes, altering local ocean transport and ζ . The spread between AOGCMs here is caused largely by differences in their regional transport adjustment, which redistributes heat that was already in the ocean prior to perturbation. The geographic details of the ζ change in the North Atlantic are diverse across models, but the underlying dynamic change is similar. In contrast, the heat absorbed by the Southern Ocean does not strongly alter the vertically coherent circulation. The Arctic ζ change is dissimilar across models, owing to differences in passive heat uptake and circulation change. Only the Arctic is strongly affected by nonlinear interactions between the three air-sea flux changes, and these are model specific.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Further modeling of q 95 windows for the suppression of edge localized modes by resonant magnetic perturbations in the DIII-D tokamak

An improved resonant plasma response model that more accurately captures the physics of the interaction between a tokamak plasma and a resonant magnetic perturbation (RMP) is developed. The model interpolates between the linear and the nonlinear response regimes and takes into account the fact that the slip-frequency is non-zero in the nonlinear regime. The improved model is incorporated into the extended perturbed equilibrium code (EPEC) toroidal asymptotic matching code. The modified EPEC code is used to investigate RMP-induced edge-localized-mode (ELM) suppression in DIII-D H-mode discharge #145380. Somewhat surprisingly, allowing for a finite slip-frequency (i.e., relaxing the so-called no-slip constraint) is found to only slightly facilitate the locking of driven magnetic island chains to the RMP, and, hence, to only slightly facilitate RMP-induced ELM suppression. This is true despite the fact that the nature of non-locked island solutions is radically different when the no-slip constraint is imposed compared to when it is relaxed (in the first case, the widths of the island chains driven at the rational surfaces pulsate, and in the second case, they remain steady). The previously obtained conclusion that the response of a typical H-mode tokamak plasma to an RMP cannot be accurately modeled by linear theory is confirmed. Here, the previously obtained conclusion that the best agreement between theory and observations is achieved by assuming that the natural frequencies of tearing modes, in the absence of the RMP, are determined by the local equilibrium E × B velocity is also confirmed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗