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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Environmental and ecological signals predict food shortages for subtropical populations of Australian flying foxes, reservoirs of Hendra virus

Food availability determines where and how animals use space across a landscape and, therefore, affects the risk of encounters leading to zoonotic spillover. This relationship is evident in Australian flying foxes (Pteropus spp.; fruit bats), where acute food shortages precede clusters of Hendra virus spillovers. Using machine learning, we predicted months of food shortages from climatological and ecological covariates (1996–2022) in subtropical Australia. Overall accuracy in predicting months of low food availability on a test set from 2018 up to 2022 reached 93.33 and 92.59% based on climatological and bat-level features, respectively. Seasonality and the Oceanic El Niño Index were the most important environmental features, while the number of bats in rescue centres and their body weights were the most important bat-level features. These models support predictive signals up to nine months in advance, facilitating action to mitigate spillover risk.

Pteropus↗
DOE OSTI2026

Predicting Open Quantum Dynamics with Data-Informed Quantum-Classical Dynamics

We introduce a data-informed quantum-classical dynamics (DIQCD) approach for predicting the evolution of an open quantum system. The equation of motion in DIQCD is a Lindblad equation with a flexible, time-dependent Hamiltonian that can be optimized to fit sparse and noisy data from local observations of an extensive open quantum system. We demonstrate the accuracy and efficiency of DIQCD for both experimental and simulated quantum devices. We show that DIQCD can predict entanglement dynamics of ultracold molecules (calcium fluoride) in optical tweezer arrays. DIQCD also successfully predicts carrier mobility in organic semiconductors (rubrene) with accuracy comparable to nearly exact numerical methods.

Lindblad equation↗
DOE OSTI2021

Predicting impurity spectral functions using machine learning

The Anderson Impurity Model (AIM) is a canonical model of quantum many-body physics. Here we investigate whether machine learning models, both neural networks (NN) and kernel ridge regression (KRR), can accurately predict the AIM spectral function in all of its regimes, from empty orbital, to mixed valence, to Kondo. To tackle this question, we construct two large spectral databases containing approximately 410 000 and 600 000 spectral functions of the single-channel impurity problem. We show that the NN models can accurately predict the AIM spectral function in all of its regimes, with pointwise mean absolute errors down to 0.003 in normalized units. We find that the trained NN models outperform models based on KRR and enjoy a speedup on the order of 10 5 over traditional AIM solvers. Finally, the required size of the training set of our model can be significantly reduced using farthest point sampling in the AIM parameter space, which is important for generalizing our method to more complicated multichannel impurity problems of relevance to predicting the properties of real materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Comparing theoretical predictions of radiation-free velocities of edge dislocations to molecular dynamics simulations

Transonic defect motion is of interest for high strain-rate plastic deformation as well as for crack propagation. Ever since Eshelby's 1949 prediction [J. D. Eshelby, Proc. Phys. Soc. A 62, 307 (1949)] in the isotropic limit of a “radiation-free” transonic velocity $v$ RF = $\sqrt{2}$c T , where shock waves are absent, there has been speculation about the significance of radiation-free velocities (if they truly exist) for defect mobility. Here, in this work, we argue that they do not play any significant role in dislocation dynamics in metals, based on comparing theoretical predictions of radiation-free velocities for transonic edge dislocations with molecular dynamics simulations for two face-centered cubic metals: Ag, where theory predicts radiation-free states, and Cu, where it does not.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Predicting phase transitions in PbTi⁢O 3 using zentropy through quasiharmonic phonon calculations

According to x-ray diffraction (XRD) measurements, PbTi⁢O 3 undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However, x-ray absorption fine-structure (XAFS) measurements indicate that PbTi⁢O 3 is locally tetragonal even after the phase transition. The difference in these results is because XAFS measurements can probe local features of a structure, while XRD averages over such local features. For both measurements to be consistent, PbTi⁢O 3 is macroscopically cubic but locally tetragonal after the phase transition. Despite this, most models, such as the Landau-Ginsburg-Devonshire theory and effective Hamiltonians, are still unable to explain this phenomenon. Moreover, these methods involve model parameters fitted to experimental or theoretical data and do not consider other tetragonal configurations, such as domain walls, to predict the phase transition. In our previous study, we used our zentropy approach to predict the phase transition by considering the tetragonal FE ground-state configuration and the tetragonal 90° and 180° domain wall configurations with their total energies at 0 K. Here, in this paper, the Helmholtz energies of the three configurations are obtained from density functional theory calculations through energy-volume curves and phonon calculations. The predicted phase transition temperature using the meta-GGA 𝑟 2⁢ SCAN and revised multiplicities of configurations is 716 K, showing good agreement with the experimental value of 763 K.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Baseline predictions of elliptic flow and fluctuations for the RHIC Beam Energy Scan using response coefficients

Currently the RHIC Beam Energy Scan is exploring a new region of the Quantum Chromodynamic phase diagram at large baryon densities that approaches nuclear astrophysics regimes. This provides an opportunity to study relativistic hydrodynamics in a regime where the net conserved charges of baryon number, strangeness, and electric charge play a role, which will significantly change the theoretical approach to simulating the baryon-dense Quark-Gluon Plasma. In this work, we detail many of the important changes needed to adapt both initial conditions and the medium to baryon-rich matter. Then, we make baseline predictions for the elliptical flow and fluctuations based on extrapolating the physics at LHC and top RHIC energies to support future analyses of where and how the new baryon-dense physics causes these extrapolations to break down. First we compare eccentricities across beam energies, exploring their underlying assumptions; we find the the extrapolated initial state is predicted to be nearly identical to that at AuAu $\sqrt{s_{NN}}$ = 200 GeV. Then the final flow harmonic predictions are based on linear+cubic response. We discuss preliminary STAR results in order to determine the implications that they have for linear+cubic response coefficients at the lowest beam energy of AuAu $\sqrt{s_{NN}}$ = 7 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Improved naive Bayesian probability classifier in predictions of nuclear mass

Recently, novel statistical methods such as neural networks and Bayesian learning methods are implemented to describe the nuclear masses. Based on previous studies, an improved naive Bayesian probability (iNBP) classifier is proposed to study the nuclear masses by refining the results of sophisticated nuclear models. In the iNBP method, the prediction for nuclear masses is treated as a classification problem. The residuals are classified into several groups to generate prior and conditional probabilities, and the posterior probabilities are further determined by the Bayesian formula. We choose the expectation with maximum probability as the final prediction. Reliability of the iNBP method is assessed by analyzing the global optimizations and the extrapolating capabilities. Here, the iNBP method exhibits impressive improvements on global descriptions for different mass models. Moreover, the method shows robust extrapolating capabilities. Results demonstrate the iNBP method can be applied to predict the nuclear masses of unknown regions. Considering the local mass relations, the iNBP method can offer considerable fine-tuning of the mass descriptions from nuclear models. The methodology proposed in this paper can also be applied to other model-based extrapolations of nuclear observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Testing hadronic-model predictions of depth of maximum of air-shower profiles and ground-particle signals using hybrid data of the Pierre Auger Observatory

We test the predictions of hadronic interaction models regarding the depth of maximum of air-shower profiles, X max , and ground-particle signals in water-Cherenkov detectors at 1000 m from the shower core, S ( 1000 ) , using the data from the fluorescence and surface detectors of the Pierre Auger Observatory. The test consists of fitting the measured two-dimensional ( S ( 1000 ) , X max ) distributions using templates for simulated air showers produced with hadronic interaction models pos-, et--04, 2.3d and leaving the scales of predicted X max and the signals from hadronic component at ground as free-fit parameters. The method relies on the assumption that the mass composition remains the same at all zenith angles, while the longitudinal shower development and attenuation of ground signal depend on the mass composition in a correlated way. The analysis was applied to 2239 events detected by both the fluorescence and surface detectors of the Pierre Auger Observatory with energies between 10 18.5 eV to 10 19.0 eV and zenith angles below 60°. We found, that within the assumptions of the method, the best description of the data is achieved if the predictions of the hadronic interaction models are shifted to deeper X max values and larger hadronic signals at all zenith angles. Given the magnitude of the shifts and the data sample size, the statistical significance of the improvement of data description using the modifications considered in the paper is larger than 5 σ even for any linear combination of experimental systematic uncertainties. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Ab Initio Prediction of the 4 $\mathrm{H}$e($d, γ$) 6 $\mathrm{L}$i Big Bang Radiative Capture

We report the rate at which helium ( 4 He ) and deuterium (d) fuse together to produce lithium-6 ( 6 Li) and a γ ray, 4 $\mathrm{H}$e($d, γ$) 6 $\mathrm{L}$i, is a critical puzzle piece in resolving the discrepancy between big bang predictions and astronomical observations for the primordial abundance of 6 Li . The accurate determination of this radiative capture rate requires the quantitative and predictive description of the fusion probability across the big bang energy window (30 keV ≲ E ≲ 400 keV), where measurements are hindered by low counting rates. We present first-principle (or, ab initio) predictions of the 4 $\mathrm{H}$e($d, γ$) 6 $\mathrm{L}$i astrophysical S factor using validated nucleon-nucleon and three-nucleon interactions derived within the framework of chiral effective field theory. By employing the ab initio no-core shell model with continuum to describe 4 He-d scattering dynamics and bound 6 Li product on an equal footing, we accurately and consistently determine the contributions of the main electromagnetic transitions driving the radiative capture process. Our results reveal an enhancement of the capture probability below 100 keV owing to previously neglected magnetic dipole (M1) transitions and reduce by an average factor of 7 the uncertainty of the thermonuclear capture rate between 0.002 and 2 GK.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Predicting ductility in quaternary B 2 -like alloys

Although intermetallics with a B2-type crystal structure are typically brittle, a class of B2 intermetallics that demonstrates unusually high ductility has been reported. A set of recently developed B2-like quaternary precious metal-rare earth alloys also includes compositions with significant ductility. To predict ductility in these systems, we have adapted a computational energy-based metric based on slip systems and relative stability of planar defects, developed to predict ductility in B2 binary systems, for use with quaternary B2-like alloys. Here, the computational metric successfully predicts the experimentally-determined ductility or brittleness of 15 B2-like quaternary precious metal-rare earth and refractory alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗
DOE OSTI2022

Neural Lyapunov Differentiable Predictive Control

We present a learning-based predictive control methodology using the differentiable programming framework with sufficient Lyapunov-based guarantees. The neural Lyapunov differentiable predictive control (NLDPC) learns the policy by constructing a computational graph encompassing the system dynamics, state, and input constraints, and the necessary Lyapunov certification constraints, and thereafter using the automatic differentiation to update the neural policy parameters. In conjunction, our approach jointly learns a Lyapunov function that certifies the regions of state-space with stable dynamics. We also provide an initial condition sampling-based statistical guarantee for the training of NLDPC. Our offline training approach provides a computationally efficient and scalable alternative to classical model predictive control solutions, which now directly comes with Lyapunov based guarantees as shown in this paper. We substantiate the advantages of the proposed approach with simulations to stabilize the double integrator model and on an example of controlling an aircraft model.

Mukherjee, Sayak↗
DOE OSTI2020

A Machine Learning-based Approach to Predict the Aggregate Flexibility of HVAC Systems

Use of renewable energy resources can play a significant role in mitigation of climate change since they reduce the dependency on fossil fuels. However, high penetration of renewable energy resources into the power grid may cause some reliability problems. Ancillary services are key to realize the potential of renewable resources without disturbing the grid reliability. In recent years, many control approaches focused on exploiting the aggregate flexible heating, ventilation, and air-conditioning (HVAC) loads of buildings. However, there are still research gaps in assessing in advance the resulting indoor temperature responses for given total power and weather profiles before implementing the controls in the buildings. Such an assessment is critical to guarantee satisfying both the grid related objective (reliability) and the building related objective (occupants' comfort). Towards addressing this research gap, this paper presents a machine-learning approach for predicting the ratings of indoor temperature responses. In this approach, a prediction model was developed using a dataset generated by a set of model-free control simulations. The developed model achieved high prediction accuracy and showed the potential of the proposed approach.

Amasyali, Kadir↗
DOE OSTI2024

Microgrid Frequency Stability: A Proactive Scheme Based on Dynamic Predictions

The dynamic nature of microgrids introduces challenges in the context of frequency stability. This work presents a framework where the future state of microgrid frequency is predicted and corrective actions are optimized. Predictions are generated through Bayesian filters leveraging synchronized data acquired via PMUs. Taking a proactive approach makes it possible to optimize corrective actions considering dynamic system conditions. Testing is conducted via Matlab simulations. The performance of the solution presented in this work is compared to traditional load-shedding schemes and to predictive solutions found in literature. The results indicate that the proposed framework outperforms both. Some of the advantages of this framework include a reduction in amount of load dropped during compensation, the use of adaptive parameters which eliminates the need to simulate contingency conditions, and dynamic uncertainty quantification provided the particle filter.

Paramo, Gian↗
DOE OSTI2023

EV charging site day-ahead load prediction in a synthetic environment for RL based grid-informed charging

Ensuring grid health in the face of increasing demand for power is an emerging challenge especially due to transportation electrification. A free market approach to influencing electric vehicle (EV) load through grid-informed hourly dynamic pricing is introduced in this work. The setting of charging price is done by a reinforcement learning (RL) agent that learns the complicated dynamics by interacting with a synthetic environment. This synthetic environment is a combination of distribution feeder simulation, EV charger user behavior dynamics, and EV charging simulation. A key module in this synthetic environment involves obtaining the day-ahead charging profile of EV charging stations based on real-world past data. The day-ahead prediction is also useful in other traditional optimizations related to EV charge scheduling. The proposed approach involves using EV charging data from two different past time horizons – one to determine the shape of the daily profile and the other to determine a scaling value to capture actual energy consumption. Real-world charging data over many years from the ACN charging network has been used to demonstrate the ability to predict the day-ahead profile with only charge session data. Both Python and MATLAB have been used for data cleaning, processing, analysis, and prediction.

Suryanarayana, Harish↗
DOE OSTI2022

Voltage Violation Prediction in Unobservable Distribution Systems

Recently, distributed energy resources (DERs) such as photovoltaic (PV) systems have garnered significant attention due to their economic and environmental benefits. However, DERs can also pose new technical challenges to distribution system operation including under/over voltage issues. In this regard, voltage violation prediction (VVP) becomes an essential component of system operation as it enables proactive control strategies. Unfortunately, classical voltage monitoring techniques assume full availability of state measurements across all nodes in the system. In real-world scenarios, distribution systems are limited with few measurement devices, rendering the system unobservable. Therefore, this paper proposes a new Bayesian matrix completion (BMC) based VVP technique that accurately predicts the probability of nodal voltage violations in unobservable (and unbalanced) distribution systems. The proposed approach is tested via simulations on the IEEE 37 test system. Results show that the proposed method offers over 90% violation prediction accuracy with as low as 50% fraction of available data.

Abujubbeh, Mohammad↗
DOE OSTI2025

Computational Performance Bounds Prediction in Quantum Computing With Unstable Noise

Quantum computing has significantly advanced in recent years, boasting devices with hundreds of quantum bits (qubits), hinting at its potential quantum advantage over classical computing. Yet, noise in quantum devices poses significant barriers to realizing this supremacy. Understanding noise’s impact is crucial for reproducibility and application reuse; moreover, the next-generation quantum-centric supercomputing essentially requires efficient and accurate noise characterization to support system management (e.g., job scheduling), where ensuring correct functional performance (i.e., fidelity) of jobs on available quantum devices can even be higher-priority than traditional objectives. However, noise fluctuates over time, even on the same quantum device, which makes predicting the computational bounds for on-the-fly noise is vital. Noisy quantum simulation can offer insights but faces efficiency and scalability issues. Here, in this work, we propose a data-driven workflow, namely QuBound, to predict computational performance bounds. It decomposes historical performance traces to isolate noise sources and devises a novel encoder to embed circuit and noise information processed by a Long Short-Term Memory (LSTM) network. For evaluation, we compare QuBound with a state-of-the-art learning-based predictor, which only generates a single performance value instead of a bound. Experimental results show that the result of the existing approach falls outside of performance bounds, while all predictions from our QuBound with the assistance of performance decomposition better fit the bounds. Moreover, QuBound can efficiently produce practical bounds for various circuits with over 106 speedup over simulation; in addition, the range from QuBound is over 10× narrower than the state-of-the-art analytical approach.

Li, Jinyang [George Mason Univ., Fairfax, VA (Unit↗
DOE OSTI2021

Predictive Coordinated and Cooperative Voltage Control for Systems With High Penetration of PV

In this paper, we propose a predictive coordinated and cooperative voltage control method in a power distribution system with high penetration of photovoltaic (PV) units. First, an integrated coordinated voltage control of voltage regulators (VRs) tap positions and cooperative distributed control of the reactive power output from PV inverters are used to maintain system voltages within an appropriate bandwidth. Next, solar power forecasting is applied to predict voltage changes, which are used to set the VR tap positions and capacitor switch status to prevent large voltage fluctuations. The fine tuning of voltage adjustment is then achieved by cooperative control of PV inverters to maintain a uniform voltage profile across the system. The proposed method is tested on a modified IEEE 123-node test feeder with high penetration of PVs using real measurement data and compared with the base case. Simulation results demonstrate the effectiveness of the integrated voltage control, as well as the enhancement from the predictive control through solar power forecasting-enabled voltage change estimates. Comparison to previous work in the literature shows significant improvement in terms of voltage deviation and reduction in excessive tap changes.

14 SOLAR ENERGY↗