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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Bayesian Structural Time Series for Behind-the-Meter Photovoltaic Disaggregation

Distributed photovoltaic (PV) generation often occurs ``behind the meter": a grid operator can only observe the net load, which is the sum of the gross load and distributed PV generation. This lack of observability poses a challenge to system operation at both bulk level and distribution level. The lack of real-time or near-future disaggregated estimates of gross load and PV generation will lead to over scheduling of energy production and regulation reserves, reliability constraints violations, wear and tear of controller devices, and potentially cascading failures of a system. In this paper we propose the use of a Bayesian Structural Time Series (BSTS) model with local solar irradiance measurements to disaggregate the summed PV generation and gross load signals at a downstream measurement site. BSTSs are a highly expressive model class that blends classic time series models with the powerful Bayesian state space estimation framework. Disaggregation is done probabilistically, which automatically quantifies the uncertainties of the estimated PV generation and gross load consumption. Depending on the data availability in real-time, it can be used to disaggragate PV and gross load at customer site, or can be used at the feeder level. In this paper, we focus on solving the problem at feeder level. We compare the performance of a BSTS model as well as a handful of state-of-the-art methods on a Pecan Street AMI dataset, using the National Solar Radiation Database (NSRDB) to estimate local irradiance.

bayesian structural time series↗
DOE OSTI2021

Penalized ensemble Kalman filters for high dimensional non-linear systems

The ensemble Kalman filter (EnKF) is a data assimilation technique that uses an ensemble of models, updated with data, to track the time evolution of a usually non-linear system. It does so by using an empirical approximation to the well-known Kalman filter. However, its performance can suffer when the ensemble size is smaller than the state space, as is often necessary for computationally burdensome models. This scenario means that the empirical estimate of the state covariance is not full rank and possibly quite noisy. To solve this problem in this high dimensional regime, we propose a computationally fast and easy to implement algorithm called the penalized ensemble Kalman filter (PEnKF). Under certain conditions, it can be theoretically proven that the PEnKF will be accurate (the estimation error will converge to zero) despite having fewer ensemble members than state dimensions. Further, as contrasted to localization methods, the proposed approach learns the covariance structure associated with the dynamical system. These theoretical results are supported with simulations of several non-linear and high dimensional systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

The description of strongly correlated systems interacting with quantized cavity modes poses significant theoretical challenges due to the combinatorial scaling of electronic and photonic degrees of freedom. Recent advances addressing this complexity include cavity quantum electrodynamics (QED) generalizations of complete active space configuration interaction and density matrix renormalization group methods. In this work, we introduce a QED extension of state-averaged complete active space self-consistent field theory, which incorporates cavity-induced correlations through a second-order orbital optimization framework with robust convergence properties. The method is implemented using both photon number state and coherent state representations, with the latter showing robust origin invariance in the energies regardless of the completeness of the photonic Fock space. The implementation enables symmetry-free orbital relaxations to account for photon-mediated symmetry breaking in polaritonic systems. Numerical validation on lithium hydride, hydroxide anion, and magnesium hydride cation demonstrates that this method achieves significantly improved accuracy in modeling ground-state and polariton potential energy surfaces compared to QED-CASCI in a fixed orbital basis. In these studies, we reach sub-kcal/mol accuracy in potential energy surface in much smaller active spaces than are required for QED-CASCI. This advancement provides a more robust approach for studying cavity-altered chemical landscapes for ground and exited strongly coupled systems.

CASSCF↗
DOE OSTI2024

Greybox Thermal Parameter Identification of Electric Machine Stators

The parameters of electric machine thermal equivalent circuit networks are difficult to predict due to material and manufacturing uncertainties. In this paper, a Greybox system identification approach is used to identify parameters of electric machine stator lumped parameter thermal networks (LPTNs). LPTNs provide a low order, computationally efficient, dynamic model of temperatures at specific locations. Second and third order LPTN model structures are defined as state space equations with stator thermal parameters to be identified. To test the Greybox electric machine stator thermal system identification, five stator motorette prototypes were constructed with controlled variations in slot fill and slot liner thickness. The variation in the motorette thermal parameters and thermal time constants are detected using the Greybox identification. Special attention is given to the impact of sampling rate and Greybox data record length on parameter estimation accuracy.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Reinforcement learning for real-time process control in high-temperature superconductor manufacturing

With high efficiency and low energy loss, high-temperature superconductors (HTS) have demonstrated their profound applications in various fields, such as medical imaging, transportation, accelerators, microwave devices, and power systems. The high-field applications of HTS tapes have raised the demand for producing cost-effective tapes with long lengths in superconductor manufacturing. However, achieving the uniform and enhanced performance of a long HTS tape is challenging due to the unstable growth conditions in the manufacturing process. Although it is confirmed that the process parameters during the advanced metal organic chemical vapor deposition (A-MOCVD) process influence the uniformity of the produced HTS tapes, the high-dimensional process parameter signals and their complicated interactions make it difficult to develop an effective control policy. In this paper, we propose a local measure for the uniformity of HTS tapes to provide instant feedback for our control policy. Then, we model the manufacturing of HTS tapes as a Markov decision process (MDP) with continuous state and action spaces to assess the instant reward in real time in our feedback control model. As our MDP involves continuous and high-dimensional state and action spaces, a neural fitted Q-iteration (NFQ) algorithm is adopted to solve the MDP with artificial neural network (ANN) function approximation. The collinearity of process parameters can restrict our capability of adjusting the process parameters, which is addressed by the principal component analysis (PCA) in our method. The control policy adjusts the PCA of process parameters using the NFQ algorithm. In conclusion, based on our case studies on real A-MOCVD dataset, the obtained control policy increases the average uniformity of tapes by 5.6% and performs especially well on sample HTS tapes with a low uniformity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Estimating and Forecasting Time-Varying Groundwater Recharge in Fractured Rock: A State-Space Formulation with Preferential and Diffuse Flow to the Water Table

Rapid infiltration following precipitation may result in groundwater contamination from surface contaminants or pathogens. In fractured rock, contaminants can migrate rapidly to points of groundwater withdrawals. In contrast to the temporal availability of groundwater quality chemical indicators, meteorological and groundwater level observations are available in real-time to estimate time-varying recharge, which can act as a surrogate to identify periods of rapid infiltration that may indicate contamination susceptibility. Estimating recharge using methods, such as base-flow recession, unsaturated infiltration models, or Water-Table Fluctuations (WTF), cannot capitalize on currently available technologies and telecommunication infrastructure to conduct real-time recharge estimation at scales relevant to characterizing rapid infiltration. We present a linear, physics-based State-Space (SS) model of one-dimensional infiltration to estimate recharge, which includes preferential and diffuse-flow to the water table. The model can take advantage of real-time data for water-table altitude, precipitation, and evapotranspiration. Model parameters are calibrated over an observation period, and the Kalman Filter (KF) is subsequently applied to continuously update the observed (water-table altitude) and unobserved (groundwater recharge) system states and predict future states as new data become available. The SS/KF algorithm is demonstrated at the Masser Groundwater Recharge Site in Pennsylvania, USA and comparisons are made with recharge estimates from WTF methods. Model results indicate that the frequency of observations (daily versus sub-daily) dictates the allocation between preferential and diffuse flow. Additionally, because infiltration processes encompass many nonlinearities, model parameters estimated from observation periods need to be updated at least seasonally to account for changing recharge conditions.

groundwater, Recharge, infiltration, recursive est↗
DOE OSTI2020

η-pairing in Hubbard models: From spectrum generating algebras to quantum many-body scars

In this work, we revisit the η-pairing states in Hubbard models and explore their connections to quantum many-body scars to discover a universal scars mechanism. η-pairing occurs due to an algebraic structure known as a spectrum generating algebra (SGA), giving rise to equally spaced towers of eigenstates in the spectrum. We generalize the original η-pairing construction and show that several Hubbard-like models on arbitrary graphs exhibit SGAs, including ones with disorder and spin-orbit coupling. We further define a restricted spectrum generating algebra (RSGA) and give examples of perturbations to the Hubbard-like models that preserve an equally spaced tower of the original model as eigenstates. The states of the surviving tower exhibit a subthermal entanglement entropy, and we analytically obtain parameter regimes for which they lie in the bulk of the spectrum, showing that they are exact quantum many-body scars. The RSGA framework also explains the equally spaced towers of eigenstates in several well-known models of quantum scars, including the Affleck-Kennedy-Lieb-Tasaki model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

CDRL: Certification-Driven Reinforcement Learning for Neutrino Flavor Model Discovery

Many scientific discovery problems require searching combinatorial hypothesis spaces under complex domain constraints. Reinforcement learning (RL) offers a promising approach, but existing methods rely on scalar rewards that provide limited information about why candidate solutions fail, leading agents to repeatedly explore invalid regions. We introduce Certification-Driven Reinforcement Learning (CDRL), a framework that leverages structured feedback from symbolic reasoning tools. When a candidate violates domain constraints, these tools produce certificates identifying the actions responsible for failure. CDRL converts these certificates into reusable constraints that eliminate classes of invalid solutions and guide exploration toward valid regions. We evaluate CDRL on neutrino flavor model discovery in theoretical particle physics, where the hypothesis space exceeds $10^{26}$ possible models, and compare it with the state-of-the-art RL approach previously used for this task. Across three theory spaces, CDRL achieves up to 1.95$\times$ higher valid model rates and up to 6.33$\times$ higher neutrino model rates while evaluating up to 4$\times$ fewer candidates. We further extract 40 interpretable rules from search trajectories using a post-hoc decision-tree framework and show that reusing them as soft constraints yields gains of up to 2$\times$ in valid model rates and 3$\times$ in neutrino model discovery across all three theory spaces. These results suggest that CDRL uncovers reusable structure in combinatorial search spaces and provides a general framework for scientific model discovery.

Jha, Piyush [Georgia Tech., Atlanta; Georgia Tech]↗
DOE OSTI2020

Current Observer Based Predictive Decoupled Power Control Grid-Interactive Inverter

This paper presents a sensor-less current model predictive control (MPC) scheme via a full state observer based current estimator. The grid interactive inverters’ control schemes require current and voltage sensors. Elimination of current sensor enhances the inverter reliability. This paper leverages the inherent characteristics of MPC towards robust current sensor-less grid interactive inverter with LC filter. The observer for inductor current is developed based on the existing capacitor voltage measurement. The estimator dynamic state-space matrices are then obtained through reconstruction of the inverter model with the capacitor voltage and inductor current being the state variables. The controller objectives are to regulate active and reactive power in a decoupled manner. The theoretical expectation, controller performance, and accuracy of the current estimation are verified by conducting a real-time simulation via Typhoon HIL.

Zhang, Zhen↗
DOE OSTI2023

Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models

Kinetic models parameterized by ab-initio calculations have led to significant improvements in understanding chemical reactions in heterogeneous catalysis. These studies have been facilitated by implementations which determine steady-state coverages and rates of mean-field micro-kinetic models. As implemented in the open-source kinetic modeling program, CatMAP, the conventional solution strategy is to use a root-finding algorithm to determine the coverage of all intermediates through the steady-state expressions, constraining all coverages to be non-negative and to properly sum to unity. Though intuitive, this root-finding strategy causes issues with convergence to solution due to these imposed constraints. In this work, we avoid explicitly imposing these constraints, solving the mean-field steady-state micro-kinetic model in the space of number of sites instead of solving it in the space of coverages. Here, we transform the constrained root-finding problem to an unconstrained least-squares minimization problem, leading to significantly improved convergence in solving micro-kinetic models and thus enabling the efficient study of more complex catalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Electronic structure prediction of medium and high entropy alloys across composition space

We propose machine learning (ML) models to predict the electron density — the fundamental unknown of a material’s ground state — across the composition space of concentrated alloys. From this, other physical properties can be inferred, enabling accelerated exploration. A significant challenge is that the number of descriptors and sampled compositions required for accurate prediction grows rapidly with species. To address this, we employ Bayesian Active Learning (AL), which minimizes training data requirements by leveraging uncertainty quantification capabilities of Bayesian Neural Networks. Compared to the strategic tessellation of the composition space, Bayesian-AL reduces the number of training data points by a factor of 2.5 for ternary (SiGeSn) and 1.7 for quaternary (CrFeCoNi) systems. We also introduce easy-to-optimize, body-attached-frame descriptors, which respect physical symmetries while keeping descriptor-vector size nearly constant as alloy complexity increases. Our ML models demonstrate high accuracy and generalizability in predicting both electron density and energy across composition space.

materials science↗
DOE OSTI2022

Dynamic inflow and unsteady aerodynamics models for modal and stability analyses in OpenFAST

This work presents two aerodynamic models that are used to perform modal and stability analyses of wind turbines. Including aerodynamic effects in stability analyses is important to capture aerodynamic inertia, stiffness, and damping. The two models consist of a dynamic inflow model based on Øye’s model and an unsteady aerodynamics model based on a simplified Beddoes-Leishman dynamic stall model. Both models are written in a continuous-time state-space form, which is the form needed to perform linearizations within OpenFAST. In this article, we present the new models, perform some simple verifications against HAWC2 results, and then perform stability analyses. We investigate the contribution of the aerodynamic effects on the turbine modes, particularly the flapwise modes, which are the most affected. Because of the development presented in this work, Campbell diagrams accounting for dynamic stall and dynamic wake effects were generated for the first time using OpenFAST.

17 WIND ENERGY↗
DOE OSTI2022

Cost function for low-dimensional manifold topology assessment

Abstract In reduced-order modeling, complex systems that exhibit high state-space dimensionality are described and evolved using a small number of parameters. These parameters can be obtained in a data-driven way, where a high-dimensional dataset is projected onto a lower-dimensional basis. A complex system is then restricted to states on a low-dimensional manifold where it can be efficiently modeled. While this approach brings computational benefits, obtaining a good quality of the manifold topology becomes a crucial aspect when models, such as nonlinear regression, are built on top of the manifold. Here, we present a quantitative metric for characterizing manifold topologies. Our metric pays attention to non-uniqueness and spatial gradients in physical quantities of interest, and can be applied to manifolds of arbitrary dimensionality. Using the metric as a cost function in optimization algorithms, we show that optimized low-dimensional projections can be found. We delineate a few applications of the cost function to datasets representing argon plasma, reacting flows and atmospheric pollutant dispersion. We demonstrate how the cost function can assess various dimensionality reduction and manifold learning techniques as well as data preprocessing strategies in their capacity to yield quality low-dimensional projections. We show that improved manifold topologies can facilitate building nonlinear regression models.

42 ENGINEERING↗
DOE OSTI2022

Reaction–drift–diffusion models from master equations: application to material defects

We present a general method to produce well-conditioned continuum reaction–drift–diffusion equations directly from master equations on a discrete, periodic state space. We assume the underlying data to be kinetic Monte Carlo models (i.e. continuous-time Markov chains) produced from atomic sampling of point defects in locally periodic environments, such as perfect lattices, ordered surface structures or dislocation cores, possibly under the influence of a slowly varying external field. Our approach also applies to any discrete, periodic Markov chain. Here, the analysis identifies a previously omitted non-equilibrium drift term, present even in the absence of external forces, which can compete in magnitude with the reaction rates, thus being essential to correctly capture the kinetics. To remove fast modes which hinder time integration, we use a generalized Bloch relation to efficiently calculate the eigenspectrum of the master equation. A well conditioned continuum equation then emerges by searching for spectral gaps in the long wavelength limit, using an established kinetic clustering algorithm to define a proper reduced, Markovian state space.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data‐driven variational method for discrepancy modeling: Dynamics with small‐strain nonlinear elasticity and viscoelasticity

Abstract The effective inclusion of a priori knowledge when embedding known data in physics‐based models of dynamical systems can ensure that the reconstructed model respects physical principles, while simultaneously improving the accuracy of the solution in the previously unseen regions of state space. This paper presents a physics‐constrained data‐driven discrepancy modeling method that variationally embeds known data in the modeling framework. The hierarchical structure of the method yields fine scale variational equations that facilitate the derivation of residuals which are comprised of the first‐principles theory and sensor‐based data from the dynamical system. The embedding of the sensor data via residual terms leads to discrepancy‐informed closure models that yield a method which is driven not only by boundary and initial conditions, but also by measurements that are taken at only a few observation points in the target system. Specifically, the data‐embedding term serves as residual‐based least‐squares loss function, thus retaining variational consistency. Another important relation arises from the interpretation of the stabilization tensor as a kernel function, thereby incorporating a priori knowledge of the problem and adding computational intelligence to the modeling framework. Numerical test cases show that when known data is taken into account, the data driven variational (DDV) method can correctly predict the system response in the presence of several types of discrepancies. Specifically, the damped solution and correct energy time histories are recovered by including known data in the undamped situation. Morlet wavelet analyses reveal that the surrogate problem with embedded data recovers the fundamental frequency band of the target system. The enhanced stability and accuracy of the DDV method is manifested via reconstructed displacement and velocity fields that yield time histories of strain and kinetic energies which match the target systems. The proposed DDV method also serves as a procedure for restoring eigenvalues and eigenvectors of a deficient dynamical system when known data is taken into account, as shown in the numerical test cases presented here.

Masud, Arif↗
DOE OSTI2025

SSAPy - Space Situational Awareness for Python

SSAPy is a fast and flexible orbit modeling and analysis tool for orbits spanning from low-Earth into the cislunar regime. Orbits can be flexibly specified from common input formats such as Keplerian elements or two-line element (TLE) data files. SSAPy allows users to model satellites and specify parameters such as satellite area, mass, and drag coefficients. SSAPy includes a customizable force-propagation with a range of Earth, Lunar, radiation, atmospheric, and maneuvering models. SSAPy makes use of various community integration methods and can calculate time-evolved orbital quantities, including satellite magnitudes and state vectors. Users can specify various space- and ground-based observation models with support for multiple coordinate and reference frames. SSAPy also supports orbit analysis and propagation methods such as multiple hypothesis tracking and has built-in uncertainty quantification. The majority of SSAPy’s methods are vectorized and parallelizable, allowing for effective use of high-performance computer (HPC) systems. Finally, SSAPy has plotting functionality, allowing users to visualize orbits and trajectories. Examples are shown in Figure 1 and Figure 2.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Modeling quantum state transport with SQMS devices

To scale up the Hilbert space of architectures for quantum computation involving microwave cavities, we need to control more and more photons states. A big step forward in this direction would be to connect two different cavities from a quantum mechanics point of view. In this report, we will discuss which experimental approach would be feasible to transfer a quantum state from one cavity to another. To perform this task, we will take advantage of the secondary modes of the cavities, discussing how a variable coupling between the cavity modes could help us in this process. In the end, we will see how we can create entanglement between the cavities from this procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Convection-Permitting Simulations With the E3SM Global Atmosphere Model

This paper describes the first implementation of the Δx = 3.25 km version of the Energy Exascale Earth System Model (E3SM) global atmosphere model and its behavior in a 40-day prescribed-sea-surface-temperature simulation (January 20 through February 28, 2020). This simulation was performed as part of the DYnamics of the Atmospheric general circulation Modeled On Non-hydrostatic Domains (DYAMOND) Phase 2 model intercomparison. Effective resolution is found to be ~ 6x the horizontal dynamics grid resolution despite using a coarser grid for physical parameterizations. Despite this new model being in an immature and untuned state, moving to 3.25 km grid spacing solves several long-standing problems with the E3SM model. In particular, Amazon precipitation is much more realistic, the frequency of light and heavy precipitation is improved, agreement between the simulated and observed diurnal cycle of tropical precipitation is excellent, and the vertical structure of tropical convection and coastal stratocumulus look good. In addition, the new model is able to capture the frequency and structure of important weather events (e.g., tropical cyclones, extratropical cyclones including atmospheric rivers, and cold air outbreaks). Interestingly, this model does not get rid of the erroneous southern branch of the intertropical convergence zone nor the tendency for strongest convection to occur over the Maritime Continent rather than the West Pacific, both of which are classic climate model biases. Several other problems with the simulation are identified, underscoring the fact that this model is a work in progress.

54 ENVIRONMENTAL SCIENCES↗