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DOE OSTI2023

Machine learning-based inversion for acoustic impedance with large synthetic training data: Workflow and data characterization

Where wells are sparse or training data are difficult to label with high-quality wireline-derived impedance logs, machine learning (ML)-based inversion of acoustic impedance typically depends on small training data sets, leading to biased prediction. We have advanced a novel workflow that applies large synthetic seismic training data to reduce facies-related bias. Using a geologically realistic model as the truth model, we randomly select sparse seed wells to perform sequential Gaussian simulation (SGS) for impedance models of the same geometry and simulate facies variability. We implement random forest regression on 30 features extracted from the synthetic volume. We observe that more seed wells tend to reduce facies-induced bias by sampling more types of facies, resulting in a better prediction. We then focus on the responses of SGS models to facies changes, the number of seed wells necessary for a useful synthetic model, and how much a synthetic model can help ML-based inversion. Here, we observe that the SGS synthetic training model outperforms well-direct training in general. For modeled clastic shore-zone systems in Miocene Gulf of Mexico, two or more seed wells are necessary for a significant reduction of root-mean-square error and outliners, and improvement of facies imaging. In a field-data test, we apply a similar workflow to quantitatively predict acoustic impedance, which is then converted to a sand-volume map at a high-frequency sequence (10–100 m), revealing detailed facies and sandstone patterns. Such results are valuable in many geologic and engineering applications, such as hydrocarbon and CO 2 reservoir prospecting, reserve estimation, simulation, etc.

3D seismic↗

DOE OSTI2021

Correlation between Spin and Orbital Dynamics during Laser-Induced Femtosecond Demagnetization

Spin and orbital angular momenta are two intrinsic properties of an electron and are responsible for the physics of a solid. How the spin and orbital evolve with respect to each other on several hundred femtoseconds is largely unknown, but it is at the center of laser-induced ultrafast demagnetization. In this paper, we introduce a concept of the spin–orbital correlation diagram, where spin angular momentum is plotted against orbital angular momentum, much like the position-velocity phase diagram in classical mechanics. We use four sets of highly accurate time-resolved X-ray magnetic circular dichroism data to construct four correlation diagrams for iron and cobalt. To our surprise, a pattern emerges. The trace on the correlation diagram for iron is an arc, and at the end of demagnetization, it has a pronounced cusp. The correlation diagram for cobalt is different and appears more linear but with kinks. We carry out first-principles calculations with two different methods: time-dependent density functional theory (TDDFT) and time-dependent Liouville density functional theory. These two methods agree that the experimental findings for both Fe and Co are not due to experimental errors. It is the spin–orbit coupling that correlates the spin dynamics to the orbital dynamics. Microscopically, Fe and Co have different orbital occupations, which leads to distinctive correlation diagrams. We believe that this correlation diagram presents a useful tool to better understand spin and orbital dynamics on an ultrafast time scale. A brief discussion on the magnetic anisotropy energy is also provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Studying drought-induced forest mortality using high spatiotemporal resolution evapotranspiration data from thermal satellite imaging

Drought can have pervasive and wide-spread impacts to forest health, as evidenced in several severe events occurring over the recent decades. Extensive forest die-off due to drought can impair the ecological functioning of forests, impacting habitat, water yield and quality from forested lands, and altering forest fire dynamics and intensity. Satellite remote sensing provides an effective means for detecting and monitoring spatial patterns of forest mortality over large areas, exploiting free and open long-term image archives available at a range in spatial and temporal resolutions. While remotely sensed surface reflectances and vegetation indices have been widely used to study optical response of forest canopies to drought events, retrievals of evapotranspiration (ET) derived from thermal satellite imagery – particularly at resolutions approaching crown scale - can provide insights into cumulative tree stresses that can incite disease and trigger mortality. In this study, we applied a multi-sensor satellite data fusion approach to estimate daily 30-m resolution ET and an associated Evaporative Stress Index (ESI) to study drought-induced mortality in a temperate forest at the Missouri Ozark AmeriFlux (MOFLUX) site, located in the central United States. The study covered the period from 2010 to 2014, including an exceptional drought year of 2012. Modeled ET agreed well with eddy flux measurements from the MOFLUX tower, with average monthly relative errors of 15%. Plot-scale ESI, describing temporal anomalies in the ratio of actual-to-reference ET, was used as an index of relative forest health to investigate relationships between forest mortality and drought severity. ESI showed good agreement with observed predawn leaf water potential, especially during the drought year. Furthermore, plot-scale ESI was also correlated with the subsequent year's tree mortality, suggesting the importance of considering the forest health condition prior to drought when studying drought-induced forest impacts. This study demonstrates the utility of multi-year ET remote sensing data at the stand or plot scale as an indicator of forest health and as a predictor of future mortality due to drought.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Local-thermal-gradient and large-scale-circulation impacts on turbine-height wind speed forecasting over the Columbia River Basin

Abstract. We investigate the sensitivity of turbine-height wind speed forecast to initial condition (IC) uncertainties over the Columbia River Gorge (CRG) and Columbia River Basin (CRB) for two typical weather phenomena, i.e., local-thermal-gradient-induced marine air intrusion and a cold frontal passage. Four types of turbine-height wind forecast anomalies and their associated IC uncertainties related to local thermal gradients and large-scale circulations are identified using the self-organizing map (SOM) technique. The four SOM types are categorized into two patterns, each accounting for half of the ensemble members. The first pattern corresponds to IC uncertainties that alter the wind forecast through a modulating weather system, which produces the strongest wind anomalies in the CRG and CRB. In the second pattern, the moderate uncertainties in local thermal gradient and large-scale circulation jointly contribute to wind forecast anomaly. We analyze the cross section of wind and temperature anomalies through the gorge to explore the evolution of vertical features of each SOM type. The turbine-height wind anomalies induced by large-scale IC uncertainties are more concentrated near the front. In contrast, turbine-height wind anomalies induced by the local IC thermal uncertainties are found above the surface thermal anomalies. Moreover, the wind forecast accuracy in the CRG and CRB is limited by IC uncertainties in a few specific regions, e.g., the 2 m temperature within the basin and large-scale circulation over the northeast Pacific around 140∘ W.

17 WIND ENERGY↗

DOE OSTI2023

Near-term tropical cyclone risk and coupled Earth system model biases

Most current climate models predict that the equatorial Pacific will evolve under greenhouse gas–induced warming to a more El Niño-like state over the next several decades, with a reduced zonal sea surface temperature gradient and weakened atmospheric Walker circulation. Yet, observations over the last 50 y show the opposite trend, toward a more La Niña-like state. Recent research provides evidence that the discrepancy cannot be dismissed as due to internal variability but rather that the models are incorrectly simulating the equatorial Pacific response to greenhouse gas warming. This implies that projections of regional tropical cyclone activity may be incorrect as well, perhaps even in the direction of change, in ways that can be understood by analogy to historical El Niño and La Niña events: North Pacific tropical cyclone projections will be too active, North Atlantic ones not active enough, for example. Other perils, including severe convective storms and droughts, will also be projected erroneously. While it can be argued that these errors are transient, such that the models’ responses to greenhouse gases may be correct in equilibrium, the transient response is relevant for climate adaptation in the next several decades. Given the urgency of understanding regional patterns of climate risk in the near term, it would be desirable to develop projections that represent a broader range of possible future tropical Pacific warming scenarios—including some in which recent historical trends continue—even if such projections cannot currently be produced using existing coupled earth system models.

Science & Technology - Other Topics↗

DOE OSTI2026

Differences in cluster and internal wake effects from mesoscale and large-eddy simulations off the US East Coast

Mesoscale simulations are increasingly used to estimate wake effects within and between large wind farms, despite limited validation for large-scale wake effects. This study evaluates the capabilities and limitations of mesoscale simulations in capturing wake-induced impacts on wind turbine power production through a direct comparison with large-domain large-eddy simulations (LESs) for three planned offshore wind farms under realistic atmospheric conditions and a range of atmospheric stabilities. We assess mesoscale performance in replicating wake characteristics behind single and multiple turbine clusters and quantify the resulting variability in mean turbine power. Results show that mesoscale Weather Research and Forecasting simulations with the Fitch wind farm parameterization capture key features of the velocity deficit downstream of both single and multiple wind farms, with mean root-mean-square errors near 5 % and good agreement with stability-driven wake behavior. However, in these simulations, the mesoscale Fitch parameterization underestimates power losses from internal wake effects, particularly when turbines align with the prevailing wind direction or under stable stratification. In these conditions, individual wakes persist and dominate downstream power deficits. The coarse resolution of the mesoscale simulations limits their ability to resolve individual wind turbine wakes that drive power fluctuations within wind farms. Nonetheless, mesoscale simulations can yield accurate estimates of combined wake losses from internal and cluster effects across some wind direction sectors, where errors in wake representation may cancel each other out. These findings underscore the strengths of mesoscale simulations for capturing broader wake patterns while highlighting their limitations for modeling turbine-level power losses. Future work should explore hybrid modeling approaches to capture both long-range cluster wake propagation and localized internal wake dynamics.

17 WIND ENERGY↗

DOE OSTI2024

Revisiting Artifacts of Kohn–Sham Density Functionals for Biosimulation

We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn–Sham (KS) density functional theory functionals on simulation of small to medium-sized proteins in a vacuum. Aside from producing unphysical electron densities and total energies, the vanishing of the HOMO–LUMO gap associated with the unphysical charge delocalization leads to an unphysical low-energy spectrum and catastrophic failure of most popular solvers for the KS self-consistent field (SCF) problem. We apply a robust quasi-Newton SCF solver to obtain solutions for some of these difficult cases. The anatomy of the charge delocalization is revealed by the natural deformation orbitals obtained from the density matrix difference between the Hartree–Fock and KS solutions; the charge delocalization not only can occur between charged fragments (such as in zwitterionic polypeptides) but also involves neutral fragments. The vanishing-gap phenomenon and troublesome SCF convergence are both attributed to the unphysical KS Fock operator eigenspectra of molecular fragments (e.g., amino acids or their side chains). Analysis of amino acid pairs suggests that the unphysical charge delocalization can be partially ameliorated by the use of some range-separated hybrid functionals but not by semilocal or standard hybrid functionals. Last, we demonstrate that solutions without the unphysical charge delocalization can be located even for semilocal KS functionals highly prone to such defects, but such solutions have non-Aufbau character and are unstable with respect to mixing of the non-overlapping “frontier” orbitals. Caution should be exercised when unexpectedly small (or vanishing) HOMO–LUMO gaps and atypical SCF convergence patterns (e.g., oscillatory) are observed in KS DFT simulations in any context (bio or otherwise).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Proton radiography inversions with source extraction and comparison to mesh methods

In this article, proton radiography is a central diagnostic technique for measuring electromagnetic (EM) fields in high-energy-density, laser-produced plasmas. In this technique, protons traverse the plasma where they accumulate small EM deflections which lead to variations in the proton fluence pattern on a detector. Path-integrated EM fields can then be extracted from the fluence image through an inversion process. In this work, experiments of laser-driven foils were conducted on the OMEGA laser and magnetic field reconstructions were performed using both “fluence-based” techniques and high-fidelity “mesh-based” methods. We implement nonzero boundary conditions into the inversion and show their importance by comparing against mesh measurements. Good agreement between the methods is found only when nonzero boundary conditions are used. We also introduce an approach to determine the unperturbed proton source profile, which is a required input in fluence reconstruction algorithms. In this approach, a fluence inversion is embedded inside of a mesh region, which provides overconstrained magnetic boundary conditions. A source profile is then iteratively optimized to satisfy the boundary information. This method substantially enhances the accuracy in recovering EM fields. Lastly, we propose a scheme to quantify uncertainty in the final inversion that is introduced through errors in the source retrieval.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗