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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 37 records · Page 2

Demonstrating the viability of Lagrangian in situ reduction on supercomputers

Performing exploratory analysis and visualization of large-scale time-varying computational science applications is challenging due to inaccuracies that arise from under-resolved data. In recent years, Lagrangian representations of the vector field computed using in situ processing are being increasingly researched and have emerged as a potential solution to enable exploration. However, prior works have offered limited estimates of the encumbrance on the simulation code as they consider “theoretical” in situ environments. Further, the effectiveness of this approach varies based on the nature of the vector field, benefitting from an in-depth investigation for each application area. With this study, an extended version of Sane et al. (2021), we contribute an evaluation of Lagrangian analysis viability and efficacy for simulation codes executing at scale on a supercomputer. We investigated previously unexplored cosmology and seismology applications as well as conducted a performance benchmarking study by using a hydrodynamics mini-application targeting exascale computing. Here, to inform encumbrance, we integrated in situ infrastructure with simulation codes, and evaluated Lagrangian in situ reduction in representative homogeneous and heterogeneous HPC environments. To inform post hoc accuracy, we conducted a statistical analysis across a range of spatiotemporal configurations as well as a qualitative evaluation. Additionally, our study contributes cost estimates for distributed-memory post hoc reconstruction. In all, we demonstrate viability for each application — data reduction to less than 1% of the total data via Lagrangian representations, while maintaining accurate reconstruction and requiring under 10% of total execution time in over 90% of our experiments.

97 MATHEMATICS AND COMPUTING↗

Effects of temperature and density evolution in MHD simulations of HIT-SI

The helicity injected torus-steady inductive (HIT-SI) experiment uses steady inductive helicity injection to form a spheromak equilibrium and sustain the structure against resistive decay. Helicity injection is performed using two half-tori “injectors” connected to the main plasma volume, whose fields are oscillated in an AC manner. The properties of the sustained spheromak equilibrium have been experimentally observed to vary with the frequency of the injector oscillation, producing higher current gains and more-symmetric and outwardly shifted current centroids with higher frequency. A computational scan of injector frequency using the 3D MHD code PSI-Tet, which models the entire HIT-SI plasma volume including the injectors, has been performed, including a comparison of the results using the full Hall MHD model to those obtained using a simplified “zero-beta” (constant temperature and density) model. The results of both PSI-Tet models are also compared with experimental data and with simulations using the NIMROD code, which does not model the injector regions. The results of the PSI-Tet simulations show that the average temperature and current gain increase with injector frequency, in agreement with experimental trends. The simulations also show qualitative changes in the dynamics of several quantities with increasing injector frequency, such as density oscillations and current evolution. However, the outward shift and symmetrizing of the current centroid, observed experimentally, are not observed in these MHD simulations, indicating that unresolved or excluded dynamics may be important.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Application of BISON to UO 2 MiniFuel fission gas release analysis

There has been a recent push to accelerate fuel qualification by developing revolutionary capabilities to reduce irradiation periods, and thereby, reduce the time required to qualify a new fuel system. One such capability is the MiniFuel irradiation capsule designed to miniaturize fuel samples and irradiate “mini” fuel samples under isothermal temperature conditions. MiniFuel allows steady-state irradiations to decouple the traditionally coupled fission rate (i.e., power) and temperature parameters to understand and generate microstructures observed in fuel operated in a commercial reactor. Furthermore, this process offers the possibility to gather in situ data as well as postirradiation or transient data such as thermal conductivity, specific heat, fission gas diffusion and release, etc. However, accelerating fuel qualification is not solely reliant on generating large amounts of data but also on developing an informed test matrix designed to rapidly generate impactful data. Additionally, this process is reliant on fuel performance codes, such as BISON, to evaluate MiniFuel irradiations using existing material models. This process pinpoints model/data gaps, identifies desired irradiation conditions, and subsequently supports model validation and development. This work describes the use of BISON to perform a number of sensitivity studies designed to understand conditions that lead to fission gas release (FGR) under steady-state isothermal irradiation conditions and temperature transient conditions. The model is applied to a UO 2 MiniFuel example and shows an overall good qualitative agreement with experimental FGR annealing tests under different temperature conditions. It also accounts well for microstructural effects on FGR. When quantitatively compared with FGR data from previously irradiated 103 MWd/kgU UO 2 discs under thermal annealing, the model shows a less satisfactory agreement with the experimental data. Finally, a UO 2 MiniFuel test matrix is proposed to help to extend the model's operational range and validate the new FGR model capabilities to higher burnups and transient conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Predicting magnetic properties of single-molecule magnets from self-interaction-free density-functional theory (Final Report)

In this project we investigated electronic structure of an intermediate-sized copper-based molecule and magnetic and hyperfine properties of several small non-magnetic and magnetic molecules including transition-metal elements by applying self-interaction corrections to density functional theory (DFT). In a sufficient number of cases, DFT-calculated electronic structure and magnetic properties of single-molecule magnets qualitatively differ from corresponding experimental data. This is partly due to self-interacting electrons within the DFT formalism. Recently, an efficient method to correct the self-interactions was proposed, i.e., Fermi-Lowdin prbital (FLO) based self-interaction corrected (SIC) methodology, within DFT. Henceforth, this method is referred to as FLO-SIC method which exists in FLOSIC code. We used this FLO-SIC method for our studies of electronic structure and magnetic and hyperfine properties of small magnetic molecules and non-magnetic molecules. Our study will provide insight into predictions of magnetic properties of single-molecule magnets where self-interaction corrections play a critical role. There are two components of this project. In the first work, we studied the electronic structure of a planar mononuclear Cu-based molecule in two oxidation states, using DFT with the FLO-SIC method. We chose this system because it is small enough and it includes a transition metal element. We found that the standard FLO-SIC method takes too much compute time even for the small transition-metal molecule and so we slightly modified the method in order to expedite the process. In the dianionic state, we found that the FLO-SIC spin density agrees quantitatively with accurate quantum chemistry methods, while DFT spin density without self-interaction corrections are severely deviated from the quantum chemistry methods. We also showed that the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the dianionic state is larger than that of the monoanionic state. This result is consistent with experimental data. In the second work, we investigated how the interaction between the electron spin and nuclear spin is affected by electron self-interactions within small non-magnetic and magnetic molecules. Such an interaction is called hyperfine interaction. For molecules without significant orbital angular momentum, the hyperfine interaction consists of Fermi contact and dipolar interaction terms. Since the Fermi contact term depends on electron spin density at the nuclear site, it would be highly affected by self-interaction corrections. Therefore, we calculated the hyperfine interaction for the small molecules using DFT with the slightly modified expedited FLO-SIC method which was obtained in the first work, and compared the results to experimental data and DFT calculations without self-interaction corrections. We found significant improvement of the Fermi contact term computed using the FLO-SIC method for small magnetic molecules. Overall, the first and second work provided positive outlook of application of the FLO-SIC method to magnetic molecules and systems including transition-metal elements.

36 MATERIALS SCIENCE↗

Quasioptical propagation and absorption of electron cyclotron waves: simulations and experiment

Electron-cyclotron resonance heating is an essential tool for manipulating fusion plasmas and has been diligently studied for decades through numerical simulations and experiments. Here, we report the first comparison of simulations using the quasioptical code PARADE (PAraxial RAy DEscription) with experiments using a target-plate system on the Large Helical Device. We find that the numerical and experimental results agree qualitatively, which makes PARADE a promising code for modeling of electron-cyclotron wave beams in future experiments. The signature advantage of PARADE is its ability to capture both mode conversion and inhomogeneity of the dissipation rate across the beam cross section. Accounting for these effects, which can noticeably affect the power deposition, significantly improves the agreement between numerical results and experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Analysis and modeling of tungsten emission and net erosion in the DIII-D divertor using updated atomic data

Tungsten (W) is one of the leading candidate materials for plasma-facing components. However, its main drawback is its high radiative efficiency; if W penetrates the plasma, it can lead to core degradation or even collapse. Since eroded tungsten tends to ionize in the sheath and redeposit promptly, the net erosion flux that escapes prompt redeposition can differ significantly from the gross erosion. This work presents a modeling framework to estimate net erosion and photon emission from W coatings exposed to the lower divertor of DIII-D using the DiMES material exposure probe. The approach couples RustBCA for sputtering yields with a Monte Carlo transport code (LPTMC) that models redeposition and W emission. Computation is carried out with new atomic data, based on R-matrix and Mons calculations, leading to lower ionization probabilities and a twofold increase in net erosion estimates compared to calculations done with OPEN-ADAS atomic data. The model results are benchmarked against experimental measurements, showing quantitative agreement for erosion, although the trends in W emission are reproduced only qualitatively. The model is also used to assess whether W II emission can serve as a direct measurement of the net erosion of W in the lower divertor of DIII-D. Simulations show that this is not valid if the electron pressure is above ~120 Pa or if the toroidal length of the eroded material is smaller than the parallel-to-B distance traveled by impurity ions before steady-state conditions are reached. Finally, simulations suggest that when W is sputtered by carbon ions with high impact energies (≳300 eV) in DIII-D, W net erosion scales with W gross erosion and can be numerically approximated using W I flux alone as input.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A multi-dimensional dataset for two-phase instability in low pressure natural circulation based on direct transient local measurement

Thermal hydraulic instability can challenge the control and the safety of nuclear reactors. This experimental research captures and investigates the instability in a low-pressure (1–10 atmospheres) natural circulation loop with an adiabatic chimney installed above the heated section. Direct transient local measurement of two-phase flow is performed at multiple axial locations along the flow channel with thermocouples and conductivity probes traversed by customized high-precision mechanisms. Based on the periodicity of oscillations, a post-processing method is proposed to align the data captured non-simultaneously to reconstruct the instability behavior in one representative period. The averaging operation over multiple oscillation cycles is performed to reduce the random errors. Cyclic phenomena are clearly demonstrated by the post-processed data, and rapid void fraction change induced by the flashing is observed to be significant in the driving mechanism for low pressure oscillations. Parametric effects of inlet subcooling, heat flux, inlet flow restriction and system pressure are studied within the experiment range, and qualitative results are explained and compared with existing literature. The ratio between the oscillation period and the travelling time of the fluid particle through the test section is compared with the theoretical value for the density wave oscillation. The new dataset contains directly measured transient multi-dimensional two-phase data along the flow channel for natural circulation under density wave oscillations. The generated dataset is valuable for the validation of system analysis codes and CFD codes in the simulation of natural circulation phenomena and dynamic two-phase flow.

42 ENGINEERING↗

Effect of injected flux and current temporal phasing on self-organization in the HIT-SI3 experiment

The HIT-SI3 device at the University of Washington uses three oscillating inductive helicity injectors to form and sustain spheromak plasma equilibria. By adjusting the temporal phase of the injector waveforms with respect to each other, the toroidal spectrum of the imposed perturbations can be controlled. Using a recently implemented GPU-based control system, the available mode spectra were explored experimentally by scanning the space of relative injector phasing. In this space, significant variation in the toroidal mode spectrum ($n$ = 1, 2, 3) of the perturbations was observed. Additionally, variation in characteristics of driven equilibria was also observed, including a ≈ $30$% range in toroidal current gain ($I$ $Φ$ / $I$ $Inj$ ). Experimental results are compared with both a composite-equilibria and nonlinear dynamic model, including extended MHD simulations using the NIMROD code and composite Taylor state equilibria computed using the PSI-Tet code. In conclusion, qualitative agreement is seen with the nonlinear models, but not with composite-equilibria models, suggesting the use of nonlinear models to better capture observed plasma dynamics and provide predictive use for future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Spatiotemporally Adaptive Compression for Scientific Dataset with Feature Preservation – A Case Study on Simulation Data with Extreme Climate Events Analysis

Scientific discoveries are increasingly constrained by limited storage space and I/O capacities. For time-series simulations and experiments, their data often need to be decimated over timesteps to accommodate storage and I/O limitations. In this paper, we propose a technique that addresses storage costs while improving post-analysis accuracy through spatiotemporal adaptive, error-controlled lossy compression. We investigate the trade-off between data precision and temporal output rates, revealing that reducing data precision and increasing timestep frequency lead to more accurate analysis outcomes. Additionally, we integrate spatiotemporal feature detection with data compression and demonstrate that performing adaptive error-bounded compression in higher dimensional space enables greater compression ratios, leveraging the error propagation theory of a transformation-based compressor. To evaluate our approach, we conduct experiments using the well-known E3SM climate simulation code and apply our method to compress variables used for cyclone tracking. Our results show a significant reduction in storage size while enhancing the quality of cyclone tracking analysis, both quantitatively and qualitatively, in comparison to the prevalent timestep decimation approach. Compared to three state-of-the-art lossy compressors lacking feature preservation capabilities, our adaptive compression framework improves perfectly matched cases in TC tracking by 26.4-51.3% at medium compression ratios and by 77.3-571.1% at large compression ratios, with a merely 5–11% computational overhead.

Gong, Qian↗

Thermochemically-Informed Mass Transport Model for Zr in U-Zr Fuel

Recent improvements to the coupled Thermochimica-MOOSE/BISON code system have enabled efficient calculations of species transport based on direct evaluation of composition and temperature dependent chemical potentials of the species. This presents an alternative to the traditional approach to species transport in nuclear fuels, which has been to employ a diffusion formulation that combines concentration-gradient driven Fickian diffusion with a Soret term based on a heat of transport fit to experimental data. Here we describe the application of the coupled code system to the diffusion of Zr in U-Zr metallic fuel. New classes implemented in BISON to solve this problem are documented. The Zr concentration profile after 50 years of diffusion is found to be strongly dependent on the assumptions made pertaining how to mobility is calculated in multi-phase regions of the fuel element. Two assumptions are compared (simple averaging of mobilities and using the majority phase mobility), and good qualitative agreement with experimental measurements is obtained using the majority phase assumption.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Completing the Circuit: Workforce Development for Advanced Building Construction and Grid-Interactive Efficient Buildings

This paper will present key findings from a future-oriented qualitative study investigating likely futures for the next 5-10 years in the architecture, engineering, construction, and operations industry. This research offers an original contribution to the buildings industry by articulating an actionable framework to more effectively build connections between built environment fields. Whereas the ideal of interdisciplinary, research driven practice underlies the approach to pedagogy at many schools of architecture, innovation in the profession, such as the integrated design process, has been limited. This project applies Legitimation Code Theory (LCT) to the analysis of data gathered from interviews and a review of industry reports.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Observation of ionization trends in a laboratory photoionized plasma experiment at Z

We report experimental and modeling results for the charge state distribution of laboratory photoionized neon plasmas in the first systematic study over nearly an order of magnitude range of ionization parameter ξ ∝ F/N e . The range of ξ is achieved by flexibility in the experimental platform to adjust either the x-ray drive flux F at the sample or the electron number density N e or both. Experimental measurements of photoionized plasma conditions over such a range of parameters enable a stringent test of atomic kinetics models used within codes that are applied to photoionized plasmas in the laboratory and astrophysics. From experimental transmission data, ion areal densities are extracted by spectroscopic analysis that is independent of atomic kinetics modeling. The measurements reveal the net result of the competition between photon-driven ionization and electron-driven recombination atomic processes as a function of ξ as it affects the charge state distribution. Results from radiation-hydrodynamics modeling calculations with detailed inline atomic kinetics modeling are compared with the experimental results. There is good agreement in the mean charge and overall qualitative similarities in the trends observed with ξ but significant quantitative differences in the fractional populations of individual ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Pathways to commercial building plug and process load efficiency and control

Abstract To accomplish net-zero carbon emissions in the built environment by 2050, we must equitably decarbonize commercial buildings, including reducing plug and process loads (PPLs). PPLs are plug-in or hardwired electric and gas loads that are not associated with major building end uses like lighting and HVAC. Research shows PPL energy reduction strategies and control technologies have the potential to save energy. But even when implemented, these savings have rarely been achieved and there has not been widespread uptake in U.S. commercial buildings. We investigate why these technologies and strategies have not seen widespread adoption and identify behavior and technology pathways to increase PPL reduction in U.S. commercial buildings. We examined behaviors of commercial building stakeholders through 44 interviews and cross-referenced qualitative analysis findings with in-depth technical knowledge of existing PPL control technologies and reduction strategies. PPL control implementation must be paired with management strategies, such as occupant engagement and training, to achieve optimal savings, and best practices should be disseminated across the industry. We found that increasing access to cost and energy savings data will promote uptake of PPL control technologies and allow designers to better incorporate PPLs into building design. Improving access to funding for PPL energy efficiency projects and addressing the split-incentive problem will increase adoption of PPL efficiency and control. Code bodies should continue to include PPL monitoring and reduction measures in energy codes. Key building stakeholders, including cybersecurity and information technology teams, should be involved in PPL monitoring and reduction strategy processes for successful implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Dispersion Validation for Flow Involving a Large Structure Revisited: 45 Degree Rotation

The atmospheric dispersion of contaminants in the wake of a large urban structure is a challenging fluid mechanics problem of interest to the scientific and engineering communities. Magnetic Resonance Velocimetry (MRV) and Magnetic Resonance Concentration (MRC) are relatively new techniques that leverage diagnostic equipment used primarily by the medical field to make 3D engineering measurements of flow and contaminant dispersal. SIERRA/Fuego, a computational fluid dynamics (CFD) code at Sandia National Labs is employed to make detailed comparisons to the dataset to evaluate the quantitative and qualitative accuracy of the model. This work is the second in a series of scenarios. In the prior work, a single large building in an array of similar buildings was considered with the wind perpendicular to a building face. In this work, the geometry is rotated by 45 degrees and improved studies are performed for simulation credibility. The comparison exercise shows conditionally good comparisons between the model and experiment. Model uncertainties are assessed through parametric variations. Various methods of quantifying the accuracy between experiments and data are examined Three-dimensional analysis of accuracy is performed. The effort helped identify deficiencies in the techniques used to make these comparisons, and further methods development therefore becomes one of the main recommendations for follow-on work.

42 ENGINEERING↗

Examination of synthetic gas puff imaging diagnostic data from a gyrokinetic turbulence code

A synthetic gas puff imaging (GPI) diagnostic has been developed for the purpose of validating the three-dimensional gyrokinetic turbulence code XGC. The synthetic diagnostic is described and applied to XGC simulations of two Alcator C-Mod discharges. The turbulence characteristics deduced from the resulting simulated GPI frames, using analysis techniques similar to those applied to experimental data, are compared with locally derived characteristics extracted directly from the XGC output. The comparison of the two is shown to be potentially impacted by misalignment between the GPI view and the magnetic field, the dependence of the light emission on the electron density and temperature, and spatial and temporal variations in the neutral gas cloud induced by the turbulent plasma fluctuations. We conclude that quantitative and, in some cases even qualitative, validation of turbulence simulations need to account for these effects. While we cannot directly compare our results with experimental data due to the absence of high quality GPI data from the shots and times simulated by XGC, we do relate the overall characteristics obtained from the synthetic GPI analysis to published Alcator C-Mod GPI data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A linked-scale coupled model of mass erosion and redistribution in plasma-exposed micro-foam surfaces

Surface evolution due to exposure to harsh environments is of importance in many scientific and technological applications. In plasma-exposed materials, the surface receives charged particles from the plasma, leading to a series of processes that drive the system far from equilibrium and may lead to the severe deterioration of the surface properties. Although surface morphological changes are driven by atomic collisions taking place over picoseconds and nanometers, these processes result in mass loss and redistribution of matter over much larger length and time scales. This necessitates a multi-scale approach capable of capturing the range of processes linking primary atomic collision events with engineering-level surface geometry changes. In this paper, we develop a computational model to simulate the morphological evolution and effective erosion rate of micro-architected tungsten foams during low-energy plasma ion bombardment. Furthermore, the model acts on several length scales, with the energy and angular dependence of the sputtering yield of flat tungsten surfaces determined using the SRIM code based on the binary collision approximation. This information is introduced into a low-fluence, short-term Monte Carlo raytracing model, and further into a high-fluence, long-term particle transport model. In the latter, material particles representing billions of atoms are described in a digitized 3-D representation of the foam structure from X-ray tomography data, and are sputtered off and redeposited using the atomistic information. We show that the redeposition of sputtered atoms leads to partial self-healing in the bottom layers with a sharp reduction in the sputtering coefficient of low density foams, roughly 25% of the solid W value. This is in qualitative agreement with recent experiments on low porosity W structures. At high fluence, the foam structure degrades considerably as there are fewer ligaments available to recapture sputtered atoms and, consequently, the sputtering rate increases again.

36 MATERIALS SCIENCE↗

Mass measurement of 27 P to constrain type-I x-ray burst models and validate the isobaric multiplet mass equation for the $A = 27, T = \frac{3}{2}$ isospin quartet

Background: Light curves are the primary observable of type-I x-ray bursts. Computational x-ray burst models must match simulations to observed light curves. Most of the error in simulated curves comes from uncertainties in rp process reaction rates, which can be reduced via precision mass measurements of neutron-deficient isotopes in the rp process path. Purpose: Perform a precise atomic mass measurement of 27 P. Use this new measurement to calculate rp process reaction rates and input these rates into an x-ray burst model to reduce simulated light curve uncertainty. Use the mass measurement of 27 P to validate the isobaric multiplet mass equation (IMME) for the A = 27 T = 3/2 isospin quartet which 27 P belongs to. Method: High-precision Penning trap mass spectrometry utilizing the time-of-flight ion cyclotron resonance technique was used to determine the atomic mass of 27 P. The MESA code (Modules for Experiments in Stellar Astrophysics) was then used to simulate x-ray bursts using a one-dimensional multizone model to produce updated light curves. Results: The mass excess of 27 P was measured to be –670.7(6) keV, a 14-fold precision increase over the mass reported in the 2020 Atomic Mass Evaluation (AME2020). The 26 Si(p, $γ$) 27 P– 27 P($γ$, p) 26 Si rate equilibrium has been determined to a higher precision based on the precision mass measurement of 27 P. x-ray burst light curves were produced with the MESA code using the new reaction rates. Changes in the mass of 27 P seem to have minimal effect on light curves, even in burster systems tailored to maximize impact. Conclusion: The mass of 27 P does not play a significant role in x-ray burst light curves. It is important to understand that more advanced models do not just provide more precise results, but often qualitatively different ones. This result brings us a step closer to being able to extract stellar parameters from individual x-ray burst observations. In addition, the IMME has been validated for the A = 27, T = 3/2 quartet. The normal quadratic form of the IMME using the latest data yields a reduced $χ$ 2 of 2.9. Finally, the cubic term required to generate an exact fit to the latest data matches theoretical attempts to predict this term.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ensemble flow reconstruction in the atmospheric boundary layer from spatially limited measurements through latent diffusion models

Due to costs and practical constraints, field campaigns in the atmospheric boundary layer typically only measure a fraction of the atmospheric volume of interest. Machine learning techniques have previously successfully reconstructed unobserved regions of flow in canonical fluid mechanics problems and two-dimensional geophysical flows, but these techniques have not yet been demonstrated in the three-dimensional atmospheric boundary layer. Here, we conduct a numerical analogue of a field campaign with spatially limited measurements using large-eddy simulation. We pose flow reconstruction as an inpainting problem, and reconstruct realistic samples of turbulent, three-dimensional flow with the use of a latent diffusion model. The diffusion model generates physically plausible turbulent structures on larger spatial scales, even when input observations cover less than 1% of the volume. Through a combination of qualitative visualization and quantitative assessment, we demonstrate that the diffusion model generates meaningfully diverse samples when conditioned on just one observation. These samples successfully serve as initial conditions for a large-eddy simulation code. We find that diffusion models show promise and potential for other applications for other turbulent flow reconstruction problems.

17 WIND ENERGY↗