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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Development of Multiresolution Capabilities for the Holistic Energy Resource Optimization Network (HERON) tool A progress update

INL researchers work on technoeconomic analyses for integrated energy systems (IES) using the Framework for Optimization of ResourCes and Economics (FORCE). Within FORCE, researchers use the Holistic Energy Resource Optimization Network (HERON) tool to conduct optimization of grid portfolios under uncertain market conditions. These optimizations determine optimal capacities for all IES components and strategies for resource dispatch which maximize some economic metric (e.g., net present value). Resource dispatch occurs on finer timescales (typically hours) and thus are asked to respond to a given time series (e.g. hourly load demand profiles for a grid, or pre-determined electricity prices). Volatile and complex bidding dynamics as well as poorly forecasted weather events within deregulated markets add uncertainty to the time series; FORCE can address this uncertainty by training a reduced order model on historical time series and generate unique synthetic time series which represent individual scenarios or realizations of the market. The IES configuration can be simulated under these different sampled realizations and a stochastic optimization is conducted which optimizes the expected value of the desired economic metric. The training of a synthetic time series generator is limited by the chosen time resolution; dynamics can occur on different time scales. Seasonal demand trends can dominate faster dynamical events (such as power outages from certain sectors or severe weather events) which might not get captured correctly by the trained model. In this report, we investigate different ways of addressing the training and generation of time series on multiple time scales using three main algorithms: wavelet decomposition, dynamic mode decomposition, and generative adversarial networks for time series. We demonstrate a time series analysis that yields information on not just the frequency space but also temporal space: where a fast Fourier transform can provide what frequencies dominate, the new algorithms can provide when the frequencies dominate as well. These analyses can help improve IES optimization by allowing researchers to couple simulations at different timescales when it is most needed - seasonal, day-ahead, and real time optimization - with greater computational efficiency. Future work will include implementation of a subset of the proposed algorithms into the FORCE toolset and application of these analyses into multiple timescale optimization.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Response of salt intrusion in a tidal estuary to regional climatic forcing

Abstract Salinity distribution in a large tidal estuary is subject to estuarine adjustment under the influences of multiple physical drivers such as freshwater pulses and sea level rise, and is crucial to upstream water quality, aquaculture, and ecosystem functions of the estuary. To better understand the estuarine salinity response to climate change, the unstructured-grid Finite Volume Community Ocean Model was implemented to simulate the salt intrusion in the Delaware Bay Estuary. The model was first validated by multiple observational data sets and subsequently applied in an idealized setting to examine the response of salt front to freshwater pulses in high flow conditions, followed by a long-term drought condition supported by a multi-decadal streamflow drought analysis in the estuary. The model results showed that after the freshwater pulses the salt front location moved further upstream with sea level rise. Under the simulated long-term drought condition, the adjustment timescale of salt intrusion varies nonlinearly with sea level rise. With a significant increase in sea level rise, the adjustment timescale starts to decrease. This shift suggests a transition into a different regime where the estuary becomes more stratified, as indicated by an increasing bulk Simpson number with rising sea levels.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2022

Investigating Stable Oxygen and Carbon Isotopic Variability in Speleothem Records Over the Last Millennium Using Multiple Isotope-Enabled Climate Models

The incorporation of water isotopologues into the hydrology of general circulation models (GCMs) facilitates the comparison between modeled and measured proxy data in paleoclimate archives. However, the variability and drivers of measured and modeled water isotopologues, as well as the diversity of their representation in different models, are not well constrained. Improving our understanding of this variability in past and present climates will help to better constrain future climate change projections and decrease their range of uncertainty. Speleothems are a precisely datable terrestrial paleoclimate archives and provide well-preserved (semi-)continuous multivariate isotope time series in the lower latitudes and mid-latitudes and are therefore well suited to assess climate and isotope variability on decadal and longer timescales. However, the relationships of speleothem oxygen and carbon isotopes to climate variables are influenced by site-specific parameters, and their comparison to GCMs is not always straightforward. Here we compare speleothem oxygen and carbon isotopic signatures from the Speleothem Isotopes Synthesis and Analysis database version 2 (SISALv2) to the output of five different water-isotope-enabled GCMs (ECHAM5-wiso, GISS-E2-R, iCESM, iHadCM3, and isoGSM) over the last millennium (850–1850 CE). We systematically evaluate differences and commonalities between the standardized model simulation outputs. The goal is to distinguish climatic drivers of variability for modeled isotopes and compare them to those of measured isotopes. We find strong regional differences in the oxygen isotope signatures between models that can partly be attributed to differences in modeled surface temperature. At low latitudes, precipitation amount is the dominant driver for stable water isotope variability; however, at cave locations the agreement between modeled temperature variability is higher than for precipitation variability. While modeled isotopic signatures at cave locations exhibited extreme events coinciding with changes in volcanic and solar forcing, such fingerprints are not apparent in the speleothem isotopes. This may be attributed to the lower temporal resolution of speleothem records compared to the events that are to be detected. Using spectral analysis, we can show that all models underestimate decadal and longer variability compared to speleothems (albeit to varying extents). We found that no model excels in all analyzed comparisons, although some perform better than the others in either mean or variability. Therefore, we advise a multi-model approach whenever comparing proxy data to modeled data. Considering karst and cave internal processes, e.g., through isotope-enabled karst models, may alter the variability in speleothem isotopes and play an important role in determining the most appropriate model. By exploring new ways of analyzing the relationship between the oxygen and carbon isotopes, their variability, and co-variability across timescales, we provide methods that may serve as a baseline for future studies with different models using, e.g., different isotopes, different climate archives, or different time periods.

isotope-enabled simulations↗
DOE OSTI2015

Spatial structure and temporal evolution of energetic particle injections in the inner magnetosphere during the 14 July 2013 substorm event

Recent results by the Van Allen Probes mission showed that the occurrence of energetic ion injections inside geosynchronous orbit could be very frequent throughout the main phase of a geomagnetic storm. Understanding, therefore, the formation and evolution of energetic particle injections is critical in order to quantify their effect in the inner magnetosphere. We present a case study of a substorm event that occurred during a weak storm (Dst ~ –40 nT) on 14 July 2013. Van Allen Probe B, inside geosynchronous orbit, observed two energetic proton injections within 10 min, with different dipolarization signatures and duration. The first one is a dispersionless, short-timescale injection pulse accompanied by a sharp dipolarization signature, while the second one is a dispersed, longer-timescale injection pulse accompanied by a gradual dipolarization signature. We combined ground magnetometer data from various stations and in situ particle and magnetic field data from multiple satellites in the inner magnetosphere and near-Earth plasma sheet to determine the spatial extent of these injections, their temporal evolution, and their effects in the inner magnetosphere. Our results indicate that there are different spatial and temporal scales at which injections can occur in the inner magnetosphere and depict the necessity of multipoint observations of both particle and magnetic field data in order to determine these scales.

58 GEOSCIENCES↗
DOE OSTI2015

Interannual to decadal climate variability of sea salt aerosols in the coupled climate model CESM1.0

This study reported herein examines multi-year climate variability associated with sea salt aerosols and their contribution to the variability of shortwave cloud forcing (SWCF) using a 150-year simulation for pre-industrial conditions of the Community Earth System Model version 1.0 (CESM1). The results suggest that changes in sea salt and related cloud and radiative properties on interannual timescales are dominated by the ENSO cycle. Sea salt variability on longer (interdecadal) timescales is associated with low-frequency Pacific ocean variability similar to the interdecadal Pacific Oscillation (IPO), but does not show a statistically significant spectral peak. A multivariate regression suggests that sea salt aerosol variability may contribute to SWCF variability in the tropical Pacific, explaining up to 25-35% of the variance in that region. Elsewhere, there is only a small aerosol influence on SWCF through modifying cloud droplet number and liquid water path that contributes to the change of cloud effective radius and cloud optical depth (and hence cloud albedo), producing a multi-year aerosol-cloud-wind interaction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Tropospheric Biennial Oscillation (TBO) indistinguishable from white noise

Abstract Previous studies proposed that the year‐to‐year variability of seasonal monsoon indices is partly determined by a Tropospheric Biennial Oscillation (TBO). Invoking coupled ocean‐atmosphere‐land processes and the presence of an annual memory, the TBO mechanism describes how a relatively strong monsoon is followed by a year with weaker monsoon and vice versa. Here we revisit the issue of preferred biennial timescales in tropical monsoon systems, by testing the biennial tendencies in observed and simulated monsoon indices against the white noise null hypothesis. According to an analytical expression for the null hypothesis, we expect the probability for this biennial tendency to be 2/3, which is in close agreement with observations, reanalysis products, and Atmospheric Model Intercomparison Project/Coupled Model Intercomparison Project general circulation model simulations. Thus, it is concluded that biennial tendencies in these monsoon indices and the associated TBO are fully consistent with a white noise process and do not require the presence of a preferred biennial timescale.

Stuecker, Malte F.↗
DOE OSTI2015

Electron scattering by magnetosonic waves in the inner magnetosphere

Here, we investigate the importance of electron scattering by magnetosonic waves in the Earth’s inner magnetosphere. A statistical survey of the magnetosonic wave amplitude and wave frequency spectrum, as a function of geomagnetic activity, is performed using the Van Allen Probes wave measurements and is found to be generally consistent with the wave distribution obtained from previous spacecraft missions. Outside the plasmapause the statistical frequency distribution of magnetosonic waves follows the variation of the lower hybrid resonance frequency, but this trend is not observed inside the plasmasphere. Drift and bounce averaged electron diffusion rates due to magnetosonic waves are calculated using a recently developed analytical formula. The resulting timescale of electron energization during disturbed conditions (when AE* > 300 nT) is more than 10 days. We perform a 2-D simulation of the electron phase space density evolution due to magnetosonic wave scattering during disturbed conditions. Outside the plasmapause, the waves accelerate electrons with pitch angles between 50° and 70° and form butterfly pitch angle distributions at energies from ~100 keV to a few MeV over a timescale of several days; whereas inside the plasmapause, the electron acceleration is very weak. Our study suggests that intense magnetosonic waves may cause the butterfly distribution of radiation belt electrons especially outside the plasmapause, but electron acceleration due to magnetosonic waves is generally not as effective as chorus wave acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Recurrent embedded substorms during the 19 October 1998 GEM storm

The 18–19 October 1998 GEM (Geospace Environment Modeling) storm was associated with a long interval of remarkably steady southward interplanetary magnetic field. Here in this study we demonstrate that classical substorms occurred throughout the interval and that the storm appears to be composed of the typical two-mode response consisting of a recurrent loading/unloading cycle on a timescale of approximately 2–4 h together with an episodic/bursty continuously driven component operating on a timescale of 5–15 min. The loading/unloading activity is manifested as typical poleward expanding “embedded” substorms (embedded into the auroral oval) emerging from the equatorward regions of the auroral distribution, while the continuously driven component is manifested by the episodic ejection of streamers equatorward from poleward boundary activations. The streamers subsequently produce torches and eastward drifting omega bands which likely moderate the need for substorms to occur more frequently than observed.

58 GEOSCIENCES↗
DOE OSTI2016

A mechanism-denial study on the Madden-Julian Oscillation with reduced interference from mean state changes

In this paper, mechanism-denial experiments using Superparameterized Community Atmosphere Model are conducted to investigate the importance of extratropical and circumnavigating waves, wind-evaporation feedback, and radiative-convective feedback to the Madden-Julian Oscillation (MJO). A common issue with mechanism-denial studies is the interference from mean state changes when processes are turned off in the model. Here time-invariant forcing and nudging on effective timescales longer than the intraseasonal timescale are implemented to maintain the mean state. The MJO activity remains largely unchanged with suppressed extratropical and circumnavigating waves when the mean state is maintained to be close to that of the control run, suggesting that excitation of MJO by extratropical and circumnavigating waves is not necessary for the existence of MJO in this model. Finally, it is also shown that the wind-evaporation feedback slows down eastward propagation of the MJO, and the radiative-convective feedback amplifies the MJO.

58 GEOSCIENCES↗
DOE OSTI2017

Simultaneous event-specific estimates of transport, loss, and source rates for relativistic outer radiation belt electrons: Event-Specific 1-D Modeling

The most significant unknown regarding relativistic electrons in Earth’s outer Van Allen radiation belt is the relative contribution of loss, transport, and acceleration processes within the inner magnetosphere. Detangling each individual process is critical to improve the understanding of radiation belt dynamics, but determining a single component is challenging due to sparse measurements in diverse spatial and temporal regimes. However, there are currently an unprecedented number of spacecraft taking measurements that sample different regions of the inner magnetosphere. With the increasing number of varied observational platforms, system dynamics can begin to be unraveled. In this work, we employ in-situ measurements during the 13-14 January 2013 enhancement event to isolate transport, loss, and source dynamics in a one dimensional radial diffusion model. We then validate the results by comparing them to Van Allen Probes and THEMIS observations, indicating that the three terms have been accurately and individually quantified for the event. Finally, a direct comparison is performed between the model containing event-specific terms and various models containing terms parameterized by geomagnetic index. Models using a simple 3/Kp loss timescale show deviation from the event specific model of nearly two orders of magnitude within 72 hours of the enhancement event. However, models using alternative loss timescales closely resemble the event specific model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Direct Observation of Bandgap Oscillations Induced by Optical Phonons in Hybrid Lead Iodi.de Perovskites

Hybrid organic-inorganic perovskites such as methylammonium lead iodide have emerged as promising semiconductors for energy-relevant applications. The interactions between charge carriers and lattice vibrations, giving rise to polarons, have been invoked to explain some of their extraordinary optoelectronic properties. Here, time-resolved optical spectroscopy is performed, with off-resonant pumping and electronic probing, to examine several representative lead iodide perovskites. The temporal oscillations of electronic bandgaps induced by coherent lattice vibrations are reported, which is attributed to antiphase octahedral rotations that dominate in the examined 3D and 2D hybrid perovskites. The off-resonant pumping scheme permits a simplified observation of changes in the bandgap owing to the A(g) vibrational mode, which is qualitatively different from vibrational modes of other symmetries and without increased complexity of photogenerated electronic charges. The work demonstrates a strong correlation between the lead-iodide octahedral framework and electronic transitions, and provides further insights into the manipulation of coherent optical phonons and related properties in hybrid perovskites on ultrafast timescales.

coherent optical phonons↗
DOE OSTI2018

Ultrafast Spin-to-Charge Conversion at the Surface of Topological Insulator Thin Films

Strong spin–orbit coupling, resulting in the formation of spin–momentum–locked surface states, endows topological insulators with superior spin–to–charge conversion characteristics, though the dynamics that govern it have remained elusive. Here, an all–optical method is presented, which enables unprecedented tracking of the ultrafast dynamics of spin–to–charge conversion in a prototypical topological insulator Bi 2 Se 3 /ferromagnetic Co heterostructure, down to the sub–picosecond timescale. Compared to pure Bi 2 Se 3 or Co, a giant terahertz emission is observed in the heterostructure that originates from spin–to–charge conversion, in which the topological surface states play a crucial role. A 0.12 ps timescale is identified that sets a technological speed limit of spin–to–charge conversion processes in topological insulators. Additionally, it is shown that the spin–to–charge conversion efficiency is temperature independent in Bi 2 Se 3 as expected from the nature of the surface states, paving the way for designing next–generation high–speed optospintronic devices based on topological insulators at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fabrication of Arrays of Topological Solitons in Patterned Chiral Liquid Crystals for Real-Time Observation of Morphogenesis

Topological solitons have knotted continuous field configurations embedded in a uniform background, and occur in cosmology, biology, and electromagnetism. However, real-time observation of their morphogenesis and dynamics is still challenging because their size and timescale are enormously large or tiny. Liquid crystal (LC) structures are promising candidates for a model-system to study the morphogenesis of topological solitons, enabling direct visualization due to the proper size and timescale. We report a new way is found to rationalize the real-time observation of the generation and transformation of topological solitons using cholesteric LCs confined in patterned substrates. The experimental demonstration shows the topologically protected structures arise via the transformation of topological defects. Numerical modeling based on minimization of free energy closely reconstructs the experimental findings. The fundamental insights obtained from the direct observations pose new theoretical challenges in understanding the morphogenesis of different types of topological solitons within a broad range of scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Large Exchange Coupling Between Localized Spins and Topological Bands in MnBi 2 Te 4

Magnetism in topological materials creates phases exhibiting quantized transport phenomena with potential technological applications. The emergence of such phases relies on strong interaction between localized spins and the topological bands, and the consequent formation of an exchange gap. However, this remains experimentally unquantified in intrinsic magnetic topological materials. Here, this interaction is quantified in MnBi 2 Te 4 , a topological insulator with intrinsic antiferromagnetism. This is achieved by optically exciting Bi-Te p states comprising the bulk topological bands and interrogating the consequent Mn 3d spin dynamics, using a multimodal ultrafast approach. Ultrafast electron scattering and magneto-optic measurements show that the p states demagnetize via electron-phonon scattering at picosecond timescales. Despite being energetically decoupled from the optical excitation, the Mn 3d spins, probed by resonant X-ray scattering, are observed to disorder concurrently with the p spins. Together with atomistic simulations, this reveals that the exchange coupling between localized spins and the topological bands is at least 100 times larger than the superexchange interaction, implying an optimal exchange gap of at least 25 meV in the surface states. Here, by quantifying this exchange coupling, this study validates the materials-by-design strategy of utilizing localized magnetic order to manipulate topological phases, spanning static to ultrafast timescales.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ultrafast Symmetry Control in Photoexcited Quantum Dots

Symmetry control is essential for realizing unconventional properties, such as ferroelectricity, nonlinear optical responses, and complex topological order, thus it holds promise for the design of emerging quantum and photonic systems. Nevertheless, fast and reversible control of symmetry in materials remains a challenge, especially for nanoscale systems. Here, reversible symmetry changes are unveiled in colloidal lead chalcogenide quantum dots on picosecond timescales. Using a combination of ultrafast electron diffraction and total X-ray scattering, in conjunction with atomic-scale structural modeling and first-principles calculations, it is revealed that symmetry-broken lead sulfide quantum dots restore to a centrosymmetric phase upon photoexcitation. The symmetry restoration is driven by photoexcited electronic carriers, which suppress lead off-centering for about 100 ps. Furthermore, the change in symmetry is closely correlated with the electronic properties, and the bandgap transiently red-shifts in the symmetry-restored quantum dots. Overall, this study elucidates reversible symmetry changes in colloidal quantum dots, and more broadly defines a new methodology to optically control symmetry in nanoscale systems on ultrafast timescales.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Slow Organic-to-Inorganic Sub-Lattice Thermalization in Methylammonium Lead Halide Perovskites Observed by Ultrafast Photoluminescence

We examine carrier dynamics in polycrystalline methylammonium lead iodide (CH3NH3PbI3) perovskite thin films as functions of temperature and excitation wavelength. At room temperature, long-lived (nanosecond) transient absorption signals indicate negligible carrier trapping. Conversely, in ultrafast photoluminescence, we observe a heretofore unreported large amplitude (50-60%), 45-ps decay process prior to slower recombination. This fast feature persists for temperatures down to the orthorhombic phase transition near 150 K, below which phase coexistence manifests as rapid energy transfer between domains. At 3 K, a transient photoluminescence red-shift indicates formation of bound excitons from photogenerated free carriers with a 16 meV binding energy for the orthorhombic phase. Finally, we show that the fast PL decay component depends on pump photon energy, which we suggest relates excitation of high energy phonon modes associated with the organic component that alters wavefunction overlap. High-level electronic structure and dynamics calculation support the experimental findings. Hence, the fast PL decay relates a characteristic organic-to-inorganic sub-lattice equilibration timescale at optoelectronic-relevant excitation energies.

Chang, Angela Y.↗
DOE OSTI2018

Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB 11 H 12 and NaCB 11 H 12

The disordered phases ofLiCB 11 H 12 and NaCB 11 H 12 possess superb superionic conductivities that make them suitable as solid electrolytes. In these materials, cation diffusion correlates with high orientational mobilities of the CB 11 H 12 - anions; however, the precise relationship has yet to be demonstrated. In this work, ab initio molecular dynamics and quasielastic neutron scattering are combined to probe anion reorientations and their mechanistic connection to cation mobility over a range of timescales and temperatures. It is found that anions do not rotate freely, but rather transition rapidly between orientations defined by the cation sublattice symmetry. The symmetry-breaking carbon atom in CB 11 H 12 - also plays a critical role by perturbing the energy landscape along the instantaneous orientation of the anion dipole, which couples fluctuations in the cation probability density directly to the anion motion. Anion reorientation rates exceed 3 x 10 10 s -1 , suggesting the underlying energy landscape fluctuates dynamically on diffusion-relevant timescales. Furthermore, carbon is found to modify the orientational preferences of the anions and aid rotational mobility, creating additional symmetry incompatibilities that inhibit ordering. The results suggest that synergy between the anion reorientational dynamics and the carbon-modified cation-anion interaction accounts for the higher ionic conductivity in CB 11 H 12 - salts compared with B 12 H 12 2- .

36 MATERIALS SCIENCE↗