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At least 1,567 records · Page 87

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DOE OSTI2022

The effects of turbulence on the flame structure and NO formation of ammonia turbulent premixed combustion at various equivalence ratios

Ammonia is carbon-free and is regarded as a potential fuel to address global warming issues. Here, in this work, three-dimensional direct numerical simulations (DNS) of ammonia/air turbulent premixed flames were performed to explore the influence of turbulence and equivalence ratio on the flame structure and NO formation characteristics. Two equivalence ratios were considered, i.e. Φ=0.9 and Φ=1.1. The general flame structures were presented and species distributions were examined. The NO mass fraction was found to be the highest in the product for the lean case and in the reaction zone for the rich case. The conditional mean values of species mass fractions and reaction rates were compared with those of the unstrained and strained laminar premixed flames to explore how well the laminar flame structures can approach those of the turbulent flame. The budget analysis of the species transport equations showed that turbulent diffusion plays an important role in species transport. The turbulent diffusivity D T was estimated using the gradient hypothesis based on the DNS data. Various laminar flame simulations with different diffusivities were carried out. It was shown that the conditional means of the DNS agree well with those of the laminar flames including D T in the transport property calculation. The global and local NO formation characteristics were investigated. It was found that the mean NO production conditioned on the progress variable is lower compared with the corresponding laminar flame in the rich case. However, the relative contributions from various NO pathways are rarely affected by turbulence. The NO mass fraction is higher in negative curvature regions compared with positive curvature regions of the flame surface for the rich case, which is due to the preferential diffusion of H 2 and other radicals and the enhanced NO pathways in negatively curved regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Can artificial intelligence and data-driven machine learning models match or even replace process-driven hydrologic models for streamflow simulation?: A case study of four watersheds with different hydro-climatic regions across the CONUS

With recent developments in computational techniques, Data-driven Machine Learning Models (DMLs) have shown great potential in simulating streamflow and capturing the rainfall-runoff relationship in given watersheds, which are traditionally fulfilled by Process-based Hydrologic Models (PHMs). There are debates on whether the DMLs can outperform and possibly replace the classical PHMs for streamflow simulation and river forecasting, but no clear conclusions have been made. This study aims to investigate whether the newer DMLs have any potential in further improving the simulation accuracy of classical PHMs, and vice versa. To do this, we compared a few popular PHMs and DMLs over four watersheds across the Continental US (CONUS) that are associated with different input, climate, and regional conditions. A total of five hydrologic models were chosen, including (1) two classical lumped models, i.e., the Sacramento Soil Moisture Accounting (SAC-SMA) and Xinanjiang (XAJ); (2) one modern distributed model, termed Coupled Routing and Excess Storage (CREST); (3) and two DMLs including an Artificial Neural Networks (ANN) and a deep learning model, termed Long Short Term Memory (LSTM). Our results demonstrated that the DMLs still significantly biased when using the baseline input scenario with the PHMs. However, the DMLs fed with delayed input scenarios had great potential and can reach high simulation accuracy. The DMLs, especially the ANN, outperformed other employed models under the rainfall-runoff relationship in which rainfall dominantly drives. Furthermore, the DMLs also showed better performance in the high-flow regime, while the PHMs had a better performance for the low-flow regime, implying both PHMs and DMLs have their own merits and are worthy of joint development. In general, our study indicated a great potential of using DMLs to simulate streamflow, but further studies are still needed to verify the transferability and scalability of DMLs in large-scale experiments, such as the Distributed Model Intercomparison Projects 1&2 conducted by National Weather Services but to compare modern DMLs and PHMs.

58 GEOSCIENCES↗

DOE OSTI2020

A Novel Modeling Framework for Computationally Efficient and Accurate Real-Time Ensemble Flood Forecasting With Uncertainty Quantification

A novel modeling framework that simultaneously improves accuracy, predictability, and computational efficiency is presented. It embraces the benefits of three modeling techniques integrated together for the first time: surrogate modeling, parameter inference, and data assimilation. The use of polynomial chaos expansion (PCE) surrogates significantly decreases computational time. Parameter inference allows for model faster convergence, reduced uncertainty, and superior accuracy of simulated results. Ensemble Kalman filters assimilate errors that occur during forecasting. To examine the applicability and effectiveness of the integrated framework, we developed 18 approaches according to how surrogate models are constructed, what type of parameter distributions are used as model inputs, and whether model parameters are updated during the data assimilation procedure. We conclude that (1) PCE must be built over various forcing and flow conditions, and in contrast to previous studies, it does not need to be rebuilt at each time step; (2) model parameter specification that relies on constrained, posterior information of parameters (so-called Selected specification) can significantly improve forecasting performance and reduce uncertainty bounds compared to Random specification using prior information of parameters; and (3) no substantial differences in results exist between single and dual ensemble Kalman filters, but the latter better simulates flood peaks. The use of PCE effectively compensates for the computational load added by the parameter inference and data assimilation (up to ~80 times faster). Therefore, the presented approach contributes to a shift in modeling paradigm arguing that complex, high-fidelity hydrologic and hydraulic models should be increasingly adopted for real-time and ensemble flood forecasting.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Low coordination number copper catalysts for electrochemical CO 2 methanation in a membrane electrode assembly

The electrochemical conversion of CO 2 to methane provides a means to store intermittent renewable electricity in the form of a carbon-neutral hydrocarbon fuel that benefits from an established global distribution network. The stability and selectivity of reported approaches reside below technoeconomic-related requirements. Membrane electrode assembly-based reactors offer a known path to stability; however, highly alkaline conditions on the cathode favour C-C coupling and multi-carbon products. In computational studies herein, we find that copper in a low coordination number favours methane even under highly alkaline conditions. Experimentally, we develop a carbon nanoparticle moderator strategy that confines a copper-complex catalyst when employed in a membrane electrode assembly. In-situ XAS measurements confirm that increased carbon nanoparticle loadings can reduce the metallic copper coordination number. At a copper coordination number of 4.2 we demonstrate a CO 2 -to-methane selectivity of 62%, a methane partial current density of 136 mA cm –2 , and > 110 hours of stable operation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Tailoring superconducting phases observed in hyperdoped Si:Ga for cryogenic circuit applications

Hyperdoping with gallium (Ga) has been established as a route to observe superconductivity in silicon (Si). The relatively large critical temperatures (T c ) and magnetic fields (B c ) make this phase attractive for cryogenic circuit applications, particularly for scalable hybrid superconductor-semiconductor platforms. However, the robustness of Si:Ga superconductivity at millikelvin temperatures is yet to be evaluated. Here, we report the presence of a reentrant resistive transition below T c for Si:Ga whose magnitude strongly depends on the distribution of the Ga clusters that precipitate in the implanted Si after annealing. By monitoring the reentrant resistance over a wide parameter space of implantation energies and fluences, we determine conditions that significantly improve the coherent coupling of Ga clusters, therefore, eliminating the reentrant transition at temperatures as low as 20 mK.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Impact of survey spatial variability on galaxy redshift distributions and the cosmological 3 × 2-point statistics for the Rubin Legacy Survey of Space and Time (LSST)

We investigate the impact of spatial survey non-uniformity on the galaxy redshift distributions for forthcoming data releases of the Rubin Observatory Legacy Survey of Space and Time (LSST). Specifically, we construct a mock photometry data set degraded by the Rubin OpSim observing conditions, and estimate photometric redshifts of the sample using a template-fitting photo-z estimator, BPZ, and a machine learning method, FlexZBoost. We select the Gold sample, defined as $i\lt 25.3$ for 10 yr LSST data, with an adjusted magnitude cut for each year and divide it into five tomographic redshift bins for the weak lensing lens and source samples. We quantify the change in the number of objects, mean redshift, and width of each tomographic bin as a function of the coadd i-band depth for 1-yr (Y1), 3-yr (Y3), and 5-yr (Y5) data. In particular, Y3 and Y5 have large non-uniformity due to the rolling cadence of LSST, hence provide a worst-case scenario of the impact from non-uniformity. We find that these quantities typically increase with depth, and the variation can be $10\!-\!40~{{\rm per\ cent}}$ at extreme depth values. Using Y3 as an example, we propagate the variable depth effect to the weak lensing $3\times 2$ pt analysis, and assess the impact on cosmological parameters via a Fisher forecast. We find that galaxy clustering is most susceptible to variable depth, and non-uniformity needs to be mitigated below 3 per cent to recover unbiased cosmological constraints. There is little impact on galaxy–shear and shear–shear power spectra, given the expected LSST Y3 noise.

cosmology↗

DOE OSTI2025

Open-source library for performance-portable neutrino reaction rates: Application to neutron star mergers

A realistic and detailed description of neutrinos in binary neutron star (BNS) mergers is essential to build reliable models of such systems. To this end, we present bns_nurates, a novel open-source numerical library designed for the efficient on-the-fly computation of neutrino interactions, with particular focus on regimes relevant to BNS mergers. bns_nurates targets a higher level of accuracy and realism in the implementation of commonly employed reactions by accounting for relevant microphysics effects on the interactions, such as weak magnetism and mean field effects. It also includes the contributions of inelastic neutrino scattering off electrons and positrons and (inverse) nucleon decays. Finally, it offers a way to reconstruct the neutrino distribution function in the framework of moment-based transport schemes. As a first application, we compute both energy-dependent and energy-integrated neutrino emissivities and opacities for conditions extracted from a BNS merger simulation with m1 transport scheme. We find some qualitative differences in the results when considering the impact of the additional relevant reactions and of microphysics effects. For example, neutrino-electron/positron scattering reactions are important for the energy exchange of heavy-type neutrinos as they do not undergo semileptonic charged-current processes, when μ± are not accounted for. Moreover, weak magnetism and mean field effects can significantly modify the contribution of β processes for electron-type (anti)neutrinos, increasing at the same time the importance of (inverse) neutron decays. Here, the improved treatment for the reaction rates also modifies the conditions at which neutrinos decouple from matter in the system, potentially affecting their emission spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Rotor Magnet Fault Analysis in Permanent Magnet AC Machines Under Load Conditions - All Electric Transportation Systems

This paper studies the performance of a Permanent Magnet (PM) alternating-current (AC) machine when subjected to faults under load conditions. The effect of varying load torques, and unbalances are found to be potential causes of rotor faults, inducing physical magnet defects or broken rotor-PMs. The consequent and immediate impact on the machine quantities is observed through anomalous change in torque-speed characteristics and other vital signatures such as machine back-EMF/flux and motor current signatures (MCS). The present research study develops and illustrates a method to diagnose physical magnet defects (fault) in PMAC machines by estimating the machine torque/back-EMF constant, Ke. The constant Ke is a measure of magnet strength exhibiting the health of rotor PMs, indicative of faults. Advanced research studies and investigations are carried out to establish motor approximations and signature-based analysis as significant viable tools for diagnosing machine faults even under load conditions.

alternating current↗

DOE OSTI2026

From Reproducible Edge–Cloud Experimentation to Real-World Practice: The E2Clab Experience

Reproducibility is already difficult in distributed systems; on the computing continuum, it becomes substantially harder. Applications that span sensing devices, edge and fog resources, and cloud platforms must be evaluated across heterogeneous hardware, variable network conditions, cross-layer orchestration decisions, and long-running workflow lifecycles. We use E2Clab as a case study to examine these challenges and their implications for experimental methodology. We explain why reproducible experimentation is harder on the continuum, then revisit E2Clab as an initial response based on explicit modeling of infrastructure, workflow lifecycle, and artifacts. Lastly, we discuss how its evolution toward more realistic application settings can be understood through the lens of Translational Computer Science. We argue that reproducible continuum experimentation requires methods that are rigorous enough for research while remaining adaptable to real-world practice.

42 ENGINEERING↗

DOE OSTI2026

HydraGNN_OPF_GFM_2026 - Ensemble of predictive graph foundation models for power grid applications

This dataset supports research on graph foundation models for optimal power flow (OPF) on electric grids using HydraGNN. It contains heterogeneous graph representations of PGLib-OPF cases spanning systems from 14 to 13,659 buses, together with packed HDF5 datasets for pretraining, feasibility classification, and N-1 contingency analysis. The release includes OPF solution data, downstream fine-tuning datasets, pretrained HeteroSAGE and HeteroHEAT model checkpoints, hyperparameter-optimization summaries across multiple heterogeneous GNN architectures, and aggregated fine-tuning results for sample-efficiency studies. The dataset is designed to enable scalable training, evaluation, and transfer-learning studies for OPF surrogate modeling, including node-level AC-OPF solution prediction, graph-level prediction, feasibility classification, operating-condition generalization, and contingency-response tasks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Model data for numerical evaluation of photosensitive tracers as a strategy for separating surface and subsurface transient storage in streams

This model-data archive pertains to a study aimed at the numerical evaluation of the photosensitive tracers as a potential strategy for separating the effects of surface and hyporheic storage zones (SSZs and HSZs, respectively). Separating effects of SSZ and HSZ are important for accurately representing stream function as HSZs and SSZs expose solutes to significantly different biogeochemical conditions. We perform numerical experiments using a multiscale reactive transport model for stream corridors implemented in ATS code, which allows for representing multiple storage zones with their respective travel time distributions and biogeochemistry. For each of the numerical experiment, we provide in this model-data archive python wrapper to drive ATS (forward_model.py), synthetic observation (synthetic_btc.py, BTC_observed.csv), forward model files including ATS input (multiscale_transport.tpl), PFLOTRAN inputs (reactions_channel.tpl, reactions_hz.tpl, reactions_sz.tpl), MCMC (mcmc_run.py), predictive uncertainty (pred_uncert.py, BTCs_simulated_day.csv, BTCs_simulated_night.csv), MCMC outputs (tracer_test_GR.npy, tracer_test_logps.npy, tracer_test_parameters.npy) and Jupyter notebook for post-processing and visualization (post-processing.ipynb). For the denitrification application, ATS input file (denitrification_multisubgrid.tpl), PFLOTRAN input files (denitrification_channel.in, denitrification_hz.in), predictive uncertainty (pred_uncert_denitrification.py, BTCs_simulated_DO.csv, BTCs_simulated_DOC.csv, BTCs_simulated_Nitrate.csv).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Third integer resonant extraction transit time simulation studies

In this work, we present the investigation of transit time of particles in the non-linear third-integer resonant extraction process. Transit time is defined as the number of turns a particle takes to get extracted once it is in the unstable region in the phase space, i.e., outside the triangular separatrix in case of third-integer resonance. The study of transit time is important because transit time directly contributes to the beam response time during resonant extraction and thus knowing it apriori would be practically useful in designing of the extraction system. In this work, we shall investigate the analytical derivation of the transit time of particles (to the first order Kobayashi Hamiltonian) in different parts of the phase space distribution and compare against the analytical results. We also compare the simulation result of the transit time of particles (with higher statistics) for the static as well as dynamic extraction conditions cases, particularly in the context of resonant extraction parameters for Mu2e experiment at Fermilab.

Narayanan, Aakaash [Fermilab]↗

DOE OSTI2024

Yield requirements for studies of double (n,2n) reactions on dopant material in NIF Capsules

At the National Ignition Facility (NIF) inertial confinement fusion (ICF) ignition has been achieved, involving yields up to about 5 MJ. In addition, it has been suggested that proposed advances at the NIF facility, involving moderate upgrades in laser energy, could further increase fusions gains to yields in the 30-40 MJ range. Such high yield would open the possibility for new studies in many areas of science. In the present analysis, we focus on how these possible future fusion yields would make measurements of multi-step nuclear reactions on dopant material practical. For this, we consider the scenario of loading dopant material into the ablator of cryogenic capsules and estimate yields needed to measure previously inaccessible double (n,2n) reactions under ICF conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Complementary Subsurface Characterization Methods to Develop a Geologic Model for the EGS Collab Experiment, Sanford Underground Research Facility

The EGS (Enhanced Geothermal Systems) Collab project was performed within the Sanford Underground Research Facility (SURF) with a goal of understanding processes and evaluation of models related to hydraulic stimulation of rock at depth. The present work deals with the development of Testbed 2 where experiments were conducted at a depth of 1.25 km and were located within a well-characterized testbed in a metamorphic, amphibolite host rock. A total of eleven boreholes varying in length between 10.6 m and 81.2 m were continuously cored to develop the testbed. In addition to the continuous coring of the amphibolite host rock, geophysical instrumentation supporting electrical resistivity tomography (ERT), microearthquake (MEQ) detection, and optical fiber providing distributed temperature sensing (DTS) and distributed acoustic sensing (DAS) were installed in the monitoring boreholes, all of which produced a comprehensive complementary suite of characterization and monitoring technologies. Pre-stimulation characterization of the groundwater conditions identified only two hydraulically significant fractures, neither of which transects the central portion of the testbed. Flow and pressure monitoring indicated low preexisting pore pressure conditions likely affected by the mine openings.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Third Integer Resonant Extraction Transit Time Simulation Studies

Narayanan, Aakaash [Fermilab] (ORCID:0000000157944↗

DOE OSTI2023

An Assessment of the Laminar Hypersonic Double-Cone Experiments in the LENS-XX Tunnel

This is an investigation on two experimental datasets of laminar hypersonic flows, over a double-cone geometry, acquired in Calspan—University at Buffalo Research Center’s Large Energy National Shock (LENS)-XX expansion tunnel. These datasets have yet to be modeled accurately. A previous paper suggested that this could partly be due to mis-specified inlet conditions. The authors of this paper solved a Bayesian inverse problem to infer the inlet conditions of the LENS-XX test section and found that in one case they lay outside the uncertainty bounds specified in the experimental dataset. However, the inference was performed using approximate surrogate models. Here in this paper, the experimental datasets are revisited and inversions for the tunnel test-section inlet conditions are performed with a Navier–Stokes simulator. The inversion is deterministic and can provide uncertainty bounds on the inlet conditions under a Gaussian assumption. It was found that deterministic inversion yields inlet conditions that do not agree with what was stated in the experiments. An a posteriori method is also presented to check the validity of the Gaussian assumption for the posterior distribution. This paper contributes to ongoing work on the assessment of datasets from challenging experiments conducted in extreme environments, where the experimental apparatus is pushed to the margins of its design and performance envelopes.

42 ENGINEERING↗

DOE OSTI2022

Reduction of Chlorinated Ethenes by Ag- and Cu-Amended Green Rust

Chlorinated ethenes have been used extensively as solvents, degreasers, and dry-cleaning agents in a range of commercial and industrial applications. This has created a legacy of contaminated soils and groundwater, particularly with respect to perchloroethylene (PCE; a.k.a. tetrachloroethene—C 2 Cl 4 ), and trichloroethylene (TCE; a.k.a. trichloroethene—C 2 HCl 3 ), prompting the development of a wide array of treatment technologies for remediation of chlorinated ethene-contaminated environments. Green rusts are highly redox-active layered Fe(II)-Fe(III) hydroxides that have been shown to be facile reductants for a wide range of organic and inorganic pollutants. The reduction of chlorinated ethenes [vinyl chloride (VC); 1,1-dichloroethene(11DCE), cis-1,2-dichloroethene (c12DCE), trans-1,2-dichloroethene (t12DCE), TCE, and PCE] was examined in aqueous suspensions of green rust, alone as well as with the addition of Ag(I) (AgGR) or Cu(II) (CuGR). Green rust alone was ineffective as a reductant for the reductive dechlorination for all of the chlorinated ethenes. Near-complete removal of PCE was observed in the presence of AgGR, but all other chlorinated ethenes were essentially non-reactive. Partial removal of chlorinated ethenes was observed in the presence of CuGR, particularly 11DCE (34%), t12DCE (51%), and VC (66%). Significant differences were observed in the product distributions of chlorinated ethene reduction by AgGR and CuGR. The effectiveness of Ag(I)- and Cu(II)-amended green rusts for removal of chlorinated ethenes may be improved under different conditions (e.g., pH and interlayer anion) and warrants further investigation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Rapid attribution analysis of the extraordinary heat wave on the Pacific coast of the US and Canada in June 2021

Towards the end of June 2021, temperature records were broken by several degrees Celsius in several cities in the Pacific Northwest areas of the US and Canada, leading to spikes in sudden deaths and sharp increases in emergency calls and hospital visits for heat-related illnesses. Here we present a multi-model, multi-method attribution analysis to investigate the extent to which human-induced climate change has influenced the probability and intensity of extreme heat waves in this region. Based on observations, modelling and a classical statistical approach, the occurrence of a heat wave defined as the maximum daily temperature (TXx) observed in the area 45–52 °N, 119–123 °W, was found to be virtually impossible without human-caused climate change. The observed temperatures were so extreme that they lay far outside the range of historical temperature observations. This makes it hard to state with confidence how rare the event was. Using a statistical analysis that assumes that the heat wave is part of the same distribution as previous heat waves in this region led to a first-order estimation of the event frequency of the order of once in 1000 years under current climate conditions. Using this assumption and combining the results from the analysis of climate models and weather observations, we found that such a heat wave event would be at least 150 times less common without human-induced climate change. Also, this heat wave was about 2 °C hotter than a 1-in-1000-year heat wave would have been in 1850–1900, when global mean temperatures were 1.2 °C cooler than today. Looking into the future, in a world with 2 °C of global warming (0.8 °C warmer than today), a 1000-year event would be another degree hotter. Our results provide a strong warning: our rapidly warming climate is bringing us into uncharted territory with significant consequences for health, well-being and livelihoods. Adaptation and mitigation are urgently needed to prepare societies for a very different future.

54 ENVIRONMENTAL SCIENCES↗