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DOE OSTI2024

Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria

By combining experimental data with density functional theory-based ab initio molecular dynamics modeling, this work provides evidence that nonclassical electrostriction in isovalent Zr-doped ceria is due to the correlated anharmonic motion of dynamic elastic dipoles associated with multiple [ZrO 8 ]-local bonding units with a high Zr concentration (Zr 0.1 Ce 0.9 O 2 ). Introduction of 0.5 mol % trivalent or divalent codopants (Sc, Yb, La, or Ca) reduces the longitudinal electrostriction strain coefficient by more than a factor of 10, produces a 3-fold decrease in the relative dielectric permittivity, and increases the elastic modulus. Since these changes depend neither on the radius nor on the valency of the codopant, we conclude that the responsible species are charge-compensating oxygen vacancies (VO). For trivalent dopants (Do 0.005 Zr 0.1 Ce 0.895 O 1.9975 ), oxygen vacancies are present at a concentration ratio 1:40 with respect to Zr, giving, for random distribution, a characteristic interaction distance of ≤2.3 unit cells (1.2 nm). Oxygen vacancies participate in [ZrO 7 -V O ] local bonding units, disrupting the correlated dynamic displacements of the connected [ZrO 8 ]-local bonding units. Finally, such correlated motion of dynamic elastic dipoles may also explain the exponential increase in the longitudinal electrostriction strain coefficient with an increase in Zr concentration to <0.2 mole fraction and must be taken into account for further development of nonclassical electrostrictors based on Zr-doped ceria.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Fictitious phase separation in Li layered oxides driven by electro-autocatalysis

Layered oxides widely used as lithium-ion battery electrodes are designed to be cycled under conditions that avoid phase transitions. Although the desired single-phase composition ranges are well established near equilibrium, operando diffraction studies on many-particle porous electrodes have suggested phase separation during delithiation. Notably, the separation is not always observed, and never during lithiation. These anomalies have been attributed to irreversible processes during the first delithiation or reversible concentration-dependent diffusion. However, these explanations are not consistent with all experimental observations such as rate and path dependencies and particle-by-particle lithium concentration changes. Here, we show that the apparent phase separation is a dynamical artefact occurring in a many-particle system driven by autocatalytic electrochemical reactions, that is, an interfacial exchange current that increases with the extent of delithiation. We experimentally validate this population-dynamics model using the single-phase material L ix (Ni 1/3 Mn 1/3 Co 1/3 )O 2 (0.5 < x < 1) and demonstrate generality with other transition-metal compositions. Operando diffraction and nanoscale oxidation-state mapping unambiguously prove that this fictitious phase separation is a repeatable non-equilibrium effect. We quantitatively confirm the theory with multiple-datastream-driven model extraction. More generally, our study experimentally demonstrates the control of ensemble stability by electro-autocatalysis, highlighting the importance of population dynamics in battery electrodes (even non-phase-separating ones).

36 MATERIALS SCIENCE↗

DOE OSTI2026

Leveraging generative artificial intelligence to bridge domain gaps in wind turbine research

A central challenge in wind turbine health monitoring is the scarcity of real-world data due to limited instrumentation, leading researchers to rely on simulation models that often suffer from reduced fidelity. However, even within simulation environments, discrepancies arise because of modeling assumptions, and configuration fidelities, creating domain gaps that limit the transferability of learned representations. Here, to investigate domain translation under controlled conditions, this project explores the use of generative artificial intelligence, specifically cycle-consistent generative adversarial networks (CGANs), to bridge the gap between OpenFAST simulation models representing 1.5 MW and 5 MW wind turbines. A physics-informed CGAN architecture is introduced, where a simplified turbine tower dynamics model is incorporated into the training loss to ensure physically consistent outputs. Quantitative results showed moderate to high agreement in frequency-domain features. Incorporating the physics-informed loss function improved the R 2 values by 30%, reduced the RMSE from 1.39 to 1.1 m/s 2 , and reduced training time by 82%. Furthermore, under increased turbulence intensity (IEC Category A), the RMSE remained stable at approximately 1.1 m/s 2 . While the present study is entirely simulation-based, it establishes a pipeline for evaluating physics-informed generative domain translation, which may serve as a foundation for future simulation-to-reality validation studies.

17 WIND ENERGY↗

DOE OSTI2021

Deep Reinforcement Learning for Automatic Generation Control of Wind Farms

This paper provides a model-free framework for real-time control of wind farms to accurately track a power reference signal. This problem requires tractable dynamical models for capturing the aerodynamic interaction between wind turbines and controllers that can make decisions in realtime given varying atmospheric conditions. In this paper, we propose a deep reinforcement learning framework to provide real-time yaw control of a wind farm. Modifications have been made to FLOw Redirection and Induction in Steady State (FLORIS), a modeling tool that incorporates transient wake behavior. The control problem is formulated to track a synthetic power reference signal based on historical atmospheric (wind speed and direction) information, price signals, and regulation deployment data from U.S. regional transmission operators. Results indicate that a wind farm, with this control paradigm, can achieve good tracking performance when tested with real atmospheric data.

49 EE - Wind and Water Power Program - Wind (EE-4W↗

DOE OSTI2020

Machine learning for nonintrusive model order reduction of the parametric inviscid transonic flow past an airfoil

Fluid flow in the transonic regime finds relevance in aerospace engineering, particularly in the design of commercial air transportation vehicles. Computational fluid dynamics models of transonic flow for aerospace applications are computationally expensive to solve because of the high degrees of freedom as well as the coupled nature of the conservation laws. While these issues pose a bottleneck for the use of such models in aerospace design, computational costs can be significantly minimized by constructing special, structure-preserving surrogate models called reduced-order models. In this work, we propose a machine learning method to construct reduced-order models via deep neural networks and we demonstrate its ability to preserve accuracy with a significantly lower computational cost. In addition, our machine learning methodology is physics-informed and constrained through the utilization of an interpretable encoding by way of proper orthogonal decomposition. Application to the inviscid transonic flow past the RAE2822 airfoil under varying freestream Mach numbers and angles of attack, as well as airfoil shape parameters with a deforming mesh, shows that the proposed approach adapts to high-dimensional parameter variation well. Notably, the proposed framework precludes the knowledge of numerical operators utilized in the data generation phase, thereby demonstrating its potential utility in the fast exploration of design space for diverse engineering applications. Comparison against a projection-based nonintrusive model order reduction method demonstrates that the proposed approach produces comparable accuracy and yet is orders of magnitude computationally cheap to evaluate, despite being agnostic to the physics of the problem.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Windowed least-squares model reduction for dynamical systems

Here we propose a windowed least-squares (WLS) approach for model reduction of dynamical systems. The proposed approach sequentially minimizes the time-continuous full-order-model residual within a low-dimensional space–time trial subspace over time windows. The approach comprises a generalization of existing model reduction approaches, as particular instances of the methodology recover Galerkin, least-squares Petrov–Galerkin (LSPG), and space–time LSPG projection. In addition, the approach addresses key deficiencies in existing model reduction techniques, e.g., the dependence of LSPG and space–time LSPG projection on the time discretization and the exponential growth in time exhibited by a posteriori error bounds for both Galerkin and LSPG projection. We consider two types of space–time trial subspaces within the proposed approach: one that reduces only the spatial dimension of the full-order model, and one that reduces both the spatial and temporal dimensions of the full-order model. For each type of trial subspace, we consider two different solution techniques: direct (i.e., discretize then optimize) and indirect (i.e., optimize then discretize). Numerical experiments conducted using trial subspaces characterized by spatial dimension reduction demonstrate that the WLS approach can yield more accurate solutions with lower space–time residuals than Galerkin and LSPG projection.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Optimizing Desalination Operations for Energy Flexibility

Despite the value of energy optimization in desalination processes, modeling dynamic operations for monthly billing periods has remained a computational challenge. This work proposes a framework for energy flexibility optimization, which includes new modeling features for independent operation of parallel skids, start-up delays associated with chemical stabilization, the consideration of industrial energy tariff structures, and inclusion of hourly electrical carbon intensities. This is done using a modular and computationally efficient formulation that guarantees a globally optimal solution with standard optimization solvers. In this study, the approach is demonstrated in two distinct case studies: a seawater desalination plant in Santa Barbara, CA, and an indirect potable reuse facility in San Jose, CA. Trends predicted from the model are validated against operational facility measurements from a demand response shutdown event. Preliminary results show that optimizing energy flexibility can result in 18.51% monthly cost savings over energy efficiency-optimized operation. The value extracted from a facility-wide shutdown during peak electricity price hours is hampered by start-up delays in post-treatment chemical stabilization. In cases in which a facility does not have much excess capacity, using a flow equalization tank or operating over a wide recovery range may be cost-effective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The Fall and Rise of the Global Climate Model

Abstract Global models are an essential tool for climate projections, but conventional coarse‐resolution atmospheric general circulation models suffer from errors both in their parameterized cloud physics and in their representation of climatically important circulation features. A notable recent study by Terai et al. (2020, https://doi.org/10.1029/2020ms002274) documents a global model capable of reproducing the regime‐based effect of aerosols on cloud liquid water path expected from observational evidence. This may represent a significant advance in cloud process fidelity in global models. Such models can be expected to give a better estimate of the effective radiative forcing of the climate. If this advance in cloud process representation can be matched by advances in the representation of circulation features such as monsoons, then such models may also be able to navigate the complex tangle between spatially heterogeneous aerosol–cloud interactions and regional circulation patterns. This tight link between aerosol and circulation results in anthropogenic perturbations of climate variables of societal importance, such as regional rainfall distributions. Upcoming global models with km‐scale resolution may improve the regional circulation and be able to take advantage of the Terai et al. (2020, https://doi.org/10.1029/2020ms002274) improvement in cloud physics. If so, an era of significantly improved regional climate projection capabilities may soon dawn. If not, then the improvement in cloud physics might spur intensified efforts on problems in model dynamics. Either way, based on the rapid changes in aerosol emissions in the near future, learning to make reliable projections based on biased models is a skill that will not go out of style.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

GridLAB-D Technical Support Document: Residential Equivalent Thermal Parameter Model

GridLAB-D is a power distribution systems simulation and analysis tool developed by Pacific Northwest National Laboratory. Although GridLAB-D and its underlying residential load model has been used in a variety of power systems analyses, comprehensive documentation of the derivation of the residential house model has not been formally published. The purpose of this technical support document is to serve as a comprehensive resource for the thermal dynamics modeling and house definition implemented in GridLAB-D. It covers model derivation, parameter definitions, and implementation steps in the codebase.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Trusted Simulation: Considering Model Quality in the Context of User Trust

A high‐quality simulation model should help its users to easily and appropriately calibrate their trust in the model. Traditional evaluation metrics such as validation and robustness are necessary but insufficient for this task. Trust calibration depends on factors like the model's transparency, applicability to intended use, usability, reputation, and consideration of potential bias. This article proposes a framework for designing and evaluating system dynamics models by considering factors that contribute to the proper calibration of user trust. This framework takes inspiration from trusted artificial intelligence, broadening our traditional concept of model quality and explicitly focusing on what users need to consider a model trustworthy and to understand the model's relevance to its intended purpose. The trusted simulation framework can improve our integration of model quality activities throughout the modeling process, leading to more impactful and better‐targeted model design, development, and evaluation.

Naugle, Asmeret Bier [Sandia National Laboratories↗

DOE OSTI2026

Pathways of bio-jet adoption in the US aviation industry with implications for the overall transportation and energy sectors: an integrated, multi-sectoral analysis of future scenarios

Bio-jet adoption has emerged as an attractive option to complement and supplement the use of refined fossil liquid fuels in the aviation industry in the US. However, there are significant uncertainties surrounding the costs of bio-jet including but not limited to costs of feedstock, transformation costs and the competition with co-products of bio-jet that may be demanded elsewhere in the transportation or energy sectors. This study models alternative trajectories of bio-jet adoption in the US aviation industry by 2050 through the use of a global integrated multi sector dynamics model. Three bio-jet production and consumption pathways are presented- soybean oil to jet, corn ethanol to jet (ETJ) and Fisher–Tropsch-based bio-jet, with each pathway explicitly considering the co-production of renewable diesel and renewable gasoline alongside the bio-jet. Without explicit actions or technology changes to offset the technology cost of bio-jet, scenarios where bio-jet displaces refined liquids result in higher aviation fuel prices (ranging from a 25% increase to 120% increase by mid-century) and lower demand (ranging from −14% to −43%). Corn ethanol will play an important role in the US if large scale amounts of bio-jet are to be produced with smaller effects on demand and prices. While scenarios with high levels of bio-jet availability without the availability of ETJ in the US can significantly reduce emissions in the aviation sector, these reductions are achieved more through the reduction in overall aviation fuel demand rather than technology adoption.

09 BIOMASS FUELS↗

DOE OSTI2021

No evidence for a strong decrease of planetesimal accretion in old white dwarfs

ABSTRACT A large fraction of white dwarfs are accreting or have recently accreted rocky material from their planetary systems, thereby ‘polluting’ their atmospheres with elements heavier than helium. In recent years, the quest for mechanisms that can deliver planetesimals to the immediate vicinity of their central white dwarfs has stimulated a flurry of modelling efforts. The observed time evolution of the accretion rates of white dwarfs through their multi-Gyr lifetime is a crucial test for dynamical models of evolved planetary systems. Recent studies of cool white dwarf samples have identified a significant decrease of the mass accretion rates of cool, old white dwarfs over Gyr time-scales. Here, we revisit those results using updated white dwarf models and larger samples of old polluted H- and He-atmosphere white dwarfs. We find no compelling evidence for a strong decrease of their time-averaged mass accretion rates for cooling times between 1 and 8 Gyr. Over this period, the mass accretion rates decrease by no more than a factor of the order of 10, which is one order of magnitude smaller than the decay rate found in recent works. Our results require mechanisms that can efficiently and consistently deliver planetesimals inside the Roche radius of white dwarfs over at least 8 Gyr.

Blouin, Simon (ORCID:0000000296321436)↗

DOE OSTI2024

Model-Free Control of Indoor Temperatures in Residential Buildings: Convergence Analysis

Model-free control (MFC) has recently been applied in multiple fields, including indoor air temperature regulation in buildings. It is a data-enabled feedback tracking control strategy for complex systems using a simplified representation of the ultra-local approximation model through the unique information of input-output behavior. MFC is a prevailing control strategy for systems with unknown or poorly known system dynamic models. Thus, it is a relatively simple, but efficient, trajectory tracking controller. In this paper, we investigate the convergence rate of MFC when applied to controlling indoor temperatures in residential buildings subject to outdoor weather disturbances. Numerical results show that MFC is quite robust to external disturbances, and its rate of convergence is almost one, i.e., it converges Q-sublinearly (slower than linearly).

Wu, Tumin↗

DOE OSTI2020

FOSWEC v2: System identification and control testing at Hinsdale Wave Research Laboratory

This report summarizes the design and execution of a wave tank test of the floating oscillating surge wave energy converter (FOSWEC) in the O.H. Hinsdale Wave Research Laboratory Directional Wave Basin at Oregon State University. This device, which uses two "flaps" that pivot about a central platform when excited by waves, has a natural frequency within the range of the waves by which it is excited. The FOSWEC was originally considered to be a 1:33 scale device, however, for the current tests, no fixed relative scale is used (i.e., the WEC is considered to be scaled for the basin’s wave environment in which it operates). The primary goal of this test was to assess the degree to which previously developed modeling, experimentation, and control design methods could be applied to a broad range of wave energy converter designs. Testing was conducted to identify a dynamic model for the impedance and excitation behavior of the device. Using these models, a series of closed loop tests were conducted using a causal impedance matching controller. This report provides a brief description of the results, as well as a summary of the device and experimental design. The results show that the methods applied to this experimental device perform well and should be broadly applicable. The data collected during testing is compressed into FOSWEC.zip. Please refer to Appendix C (pages 61-63) of the test report for descriptions of each test ID corresponding to the compressed files.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

Koopman Model Predictive Control for Eco-Driving of Automated Vehicles

In this paper, we develop a data-driven process for building a model predictive control (MPC) for eco-driving of automated vehicles. The process involves performing system identification in which the non-linear vehicle dynamics model is approximated by the Koopman operator, a linear predictor of higher state-dimension, in a data-driven framework. This approach allows us to formulate the eco-driving problem in a constrained quadratic program that leads to a computationally fast MPC. The MPC is then implemented as a closed-loop control of an electric vehicle in numerical simulations for demonstration.

autonomous vehicle↗

DOE OSTI2023

Simulation-Based Recovery Action Analysis Using the EMRALD Dynamic Risk Assessment Tool

Recovery human action is defined as the action that prevents deviant conditions from producing unwanted effects. Analyzing recovery actions has been a critical part in human reliability analysis (HRA). However, there are a couple of limitations to treating recovery actions using only the current HRA methods available. Representatively, the existing recovery analysis does not specifically consider recovery actions as they have occurred in actual nuclear power plants (NPPs). To handle the challenges in the existing recovery analyses, this study suggests a way to analyze recovery actions under a dynamic HRA method, the Procedure-based Risk Investigation MEthod-Human Reliability Analysis (PRIME-HRA) method. The PRIME-HRA method suggests a way on how to develop dynamic simulation models using dynamic risk assessment tools such as the Event Modeling Risk Assessment Using Linked Diagram (EMRALD) [1] and the Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER) [2]. EMRALD and HUNTER are the dynamic probabilistic risk assessment and HRA tools developed at Idaho National Laboratory. In this paper, differences on analyzing recovery actions in the Technique for Human Error-Rate Prediction (THERP), the Cause-Based Decision Tree (CBDT) and the Korean Standard HRA (K-HRA) and challenges of these approaches are introduced. How we have developed the PRIME-HRA is also introduced in this paper. Then, the proposed approach to analyzing recovery human actions in dynamic context is partially discussed with an example.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

A Secure Learning Control Strategy via Dynamic Camouflaging for Unknown Dynamical Systems under Attacks

This paper presents a secure reinforcement learning (RL) based control method for unknown linear time-invariant cyber-physical systems (CPSs) that are subjected to compositional attacks such as eavesdropping and covert attack. We consider the attack scenario where the attacker learns about the dynamic model during the exploration phase of the learning conducted by the designer to learn a linear quadratic regulator (LQR), and thereafter, use such information to conduct a covert attack on the dynamic system, which we refer to as doubly learning-based control and attack (DLCA) framework. We propose a dynamic camouflaging based attack-resilient reinforcement learning (ARRL) algorithm which can learn the desired optimal controller for the dynamic system, and at the same time, can inject sufficient misinformation in the estimation of system dynamics by the attacker. The algorithm is accompanied by theoretical guarantees and extensive numerical experiments on a consensus multi-agent system and on a benchmark power grid model.

Mukherjee, Sayak↗

DOE OSTI2020

Calibrating Synchronous-Generator-Interfaced DG Models in Microgrids Using Multiple Event Data

Microgrids, consisting of distributed generators (DGs), loads, and energy storage systems, play an important role in future smart grids. In order to evaluate how microgrids operate and their dynamic response, it is necessary to develop accurate dynamic models of DGs in microgrids. This paper proposes a systematic method to calibrate synchronous-generator-interfaced DG models. Challenges associated with model validation in microgrids are analyzed. Underlying parameters are categorized into two groups, i.e., the steady-state parameters and time constants, which are estimated in two successive stages using multiple event data. This methodology ensures that the validated model with the estimated parameters are applicable for all events. A modified unscented Kalman filter (UKF) is proposed to deal with the cases in which measurement of power angle is unavailable. The effectiveness of the proposed method is validated using field test data of a 2.6 MVA diesel generator in a real microgrid.

Wang, Zhiwen↗