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At least 37 records · Page 2

A Two-Stage Quantum Reinforcement Learning Method for Multi-Objective Transmission Switching

Multi-objective transmission switching (MO-TS) problems involve the strategic reconfiguration of network topology to simultaneously optimize multiple objectives. As the system scale increases, finding feasible solutions becomes increasingly challenging due to the problem's nonlinearity and high computational complexity. To address these challenges, this paper proposes a two-stage quantum reinforcement learning method that leverages potential quantum advantages for MO-TS. In the first stage, candidate switching lines are identified using a graph-theoretical approach to reduce the problem's dimensionality. The second stage introduces a quantum-classical reinforcement learning framework, where a learnable measurement-based CNN-ResVQC architecture is developed to effectively reduce the input dimension for quantum processing, mitigate vanishing gradients, and enhance trainability while improving the quantum circuit's flexibility in modeling complex decision policies for MO-TS. Numerical studies on IEEE 14-bus, 57-bus, and 118-bus systems demonstrate that the proposed algorithm achieves superior training stability and faster convergence with approximately 1% of the network parameters required by classical algorithms, highlighting its effectiveness, efficiency, and scalability. Furthermore, the practicality is validated through its stable convergence under three common quantum noise channels.

99 GENERAL AND MISCELLANEOUS↗

From atomistic models to machine learning: Predictive design of nanocarbons under extreme conditions

The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled synthesis pathways. While detonation shockwaves provide the high-pressure, high-temperature environment required for nanodiamond formation, subsequent cooling and decompression dictate whether the diamond phase is preserved or transformed into other nanocarbon structures. Here, in this study, we employ GPU-accelerated reactive molecular dynamics (ReaxFF) simulations to investigate the graphitization and structural remodeling of detonation nanodiamond under nonlinear quench and pressure-release trajectories. We further investigate how the initial nanodiamond morphology; cuboctahedral, octahedral, or hexagonal prism influences the resulting transformation products. Evolution of nanostructure, allotrope (via simulated x-ray diffraction), carbon hybridization, and ring statistics are tracked during a two-stage quench from 5000 K to 60 GPa. Rapid cooling combined with slow decompression optimizes cubic diamond retention, whereas slow cooling with rapid pressure release promotes surface-to-core graphitization, producing concentric sp 2 -hybridized layers and hollowed inner shells. Octahedral nanodiamonds evolve into carbon nano-onions, initially forming bucky diamonds that progressively transform into fully sp 2 -hybridized structures, while hexagonal prisms preferentially form parallel-stacked graphite layers resembling carbon dots. Transient hexagonal diamond (lonsdaleite) emerges as an interfacial phase, suggesting potential reversibility in the shock-induced graphite-to-diamond transformation pathway transformation route. To extend predictive capabilities, we trained machine learning (ML) regressors on over 10 5 node-hours of molecular dynamics (MD) trajectories. A multilayer perceptron (MLP) model reliably predicts the number of graphitized layers from temperature–pressure trajectories with a coefficient of determination (R 2 ) exceeding 0.90. This high predictive fidelity enables efficient, high-throughput mapping of the synthesis parameter space for optimized graphitization outcomes. Collectively, morphological control combined with optimized quench–decompression conditions promote the selective synthesis of nanocarbon allotropes. This work establishes a data-driven framework for the rational, a priori design of carbon nanomaterials for applications in energy storage, sensing, and biomedicine.

Detonation nanodiamond remodeling↗

Two-Stage Distributionally Robust Conic Linear Programming over 1-Wasserstein Balls

Here, this paper studies two-stage distributionally robust conic linear programming under constraint uncertainty over type-1 Wasserstein balls. We present optimality conditions for the dual of the worst-case expectation problem, which characterizes worst-case uncertain parameters for its inner maximization problem. This condition offers an alternative proof, a counterexample, and an extension to previous works. Additionally, the condition highlights the potential advantage of a specific distance metric for out-of-sample performance, as exemplified in a numerical study on a facility location problem with demand uncertainty. Furthermore, cutting-plane-based algorithms, equipped with a unified scenario generation framework, are proposed for addressing both unbounded support and second-stage dual feasible regions, with a finite convergence proof under less stringent assumptions.

Wasserstein↗

Physics-Informed Neural Networks for PDE-Constrained Optimization and Control

The goal of optimal control is to determine a sequence of inputs for maximizing or minimizing a given performance criterion subject to the dynamics and constraints of the system under observation. This work introduces Control Physics-Informed Neural Networks (PINNs), which simultaneously learn both the system states and the optimal control signal in a single-stage framework that leverages the system’s underlying physical laws. While prior approaches often follow a two-stage process-modeling, the system first and then devising its control—the presented novel framework embeds the necessary optimality conditions directly into the network architecture and loss function. We demonstrate the effectiveness of the novel methodology by solving various open-loop optimal control problems governed by analytical, one-dimensional, and two-dimensional partial differential equations (PDEs).

97 MATHEMATICS AND COMPUTING↗

Structure-preserving neural networks for the regularized entropy-based closure of a linear, kinetic, radiative transport equation

The main challenge of large-scale numerical simulation of radiation transport is the high memory and computation time requirements of discretization methods for kinetic equations. In this work, we derive and investigate a neural network-based approximation to the entropy-based closure method to accurately compute the solution of the multi-dimensional moment system with a low memory footprint and competitive computational time. We extend methods developed for the standard entropy-based closure to the regularized entropy-based closures. The main idea is to interpret structure-preserving neural network approximations of the regularized entropy-based closure as a two-stage approximation to the original entropy-based closure. We conduct a numerical analysis of this approximation and investigate optimal parameter choices. Our numerical experiments demonstrate that the method has a much lower memory footprint than traditional methods with competitive computation times and simulation accuracy. The code and all trained networks are provided on GitHub.

entropy closure↗

Dynamical Downscaling of Earth System Model Data for Energy System Analysis

Assessing energy resources (e.g., solar, wind, and hydro) under future scenarios requires datasets with sufficient spatial and temporal detail to capture variability and extreme events. While global-scale Earth System Model (ESM) projections are widely used, their coarse resolution limits direct application to regional energy system analyses. Dynamical downscaling offers a robust approach to generate physically consistent, fine-scale datasets that better represent local atmospheric processes impacting energy resources. In this work, we present a two-stage approach for producing high-resolution historical and future projections over the contiguous United States (CONUS). First, we optimize the Weather Research and Forecasting (WRF) model configuration for energy-relevant variables - solar irradiance, wind speed, and precipitation - by conducting ERA5-driven simulations at 8-km and 28-km resolution. Multiple physics schemes and model configurations within the WRF are evaluated against observational datasets including the National Solar Radiation Database (NSRDB), the Parameter-elevation Regressions on Independent Slopes Model (PRISM), and the Stage IV multi-radar/multi-sensor precipitation product for the CONUS domain. Using the best-performing configuration, we dynamically downscale MPI-ESM1-2-HR simulations for 2000-2060 under SSP2-4.5 and SSP5-8.5 scenarios at 4-km spatial and hourly temporal resolution. This presentation will provide a comprehensive analysis of the results from multiple numerical experiments and high-resolution ESM projections. In addition, we will discuss potential applications of our high-resolution datasets within the energy sector and outline future research avenues dedicated to evaluating how extreme weather events influence system performance and resilience.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Two-Stage Approach for PV Inverter Engagement in Power Factor Correction and Voltage Regulation

The rapid integration of distributed energy resources, like solar photovoltaics (PVs), can lead to overvolt-age challenges due to reverse power flow and a noticeable decrease in power factor at the substation interface. While existing literature extensively explores utilizing smart inverter capabilities for reactive power flexibility using a volt-var curve (VVC), obtaining time-varying operating points of such curves in real-time is challenging due to computational demands and communication requirements. Similarly, employing optimization-based approaches for reactive power control and active voltage regulation in large-scale distribution feeders is difficult due to the complexity of the problem and the challenges in effectively engaging customer-owned resources. This paper proposes a two-stage strategy to harness smart inverters for reactive power support. The first stage formulates short-term planning by optimally designing VVCs (on a daily or hourly basis) for large-scale solar PVs based on projected system needs and communicating optimal curves to smart inverters in advance. Subsequently, the second stage employs a transactive-based method to involve customer-owned PVs for reactive power support, effectively enhancing overall system performance and addressing real-time demands. In conclusion, the efficacy of this approach will be demonstrated using real-world distribution circuits provided by Vermont Electric Power Company (VELCO) and Vermont Electric Cooperative (VEC).

Poudel, Shiva [Pacific Northwest National Laborato↗

Dynamic Transmission Line Switching Amid Wildfire-Prone Weather Under Decision-Dependent Uncertainty

During dry and windy seasons, environmental conditions significantly increase the risk of wildfires, exposing power grids to disruptions caused by transmission line failures. Wildfire propagation exacerbates grid vulnerability, potentially leading to prolonged power outages. To address this challenge, we propose a multistage optimization model that dynamically adjusts transmission grid topology in response to wildfire propagation, aiming to develop an optimal response policy. By accounting for decision-dependent uncertainty, where line survival probabilities depend on usage, we employ distributionally robust optimization to model uncertainty in line survival distributions. We adapt the stochastic nested decomposition algorithm and derive a deterministic upper bound for its finite convergence. To enhance computational efficiency, we exploit the Lagrangian dual problem structure for a faster generation of Lagrangian cuts. Using realistic data from the California transmission grid, we demonstrate the superior performance of dynamic response policies against two-stage alternatives through a comprehensive case study. In addition, after solving the multistage formulation, we construct easy-to-implement policies that significantly reduce computational burden while maintaining good performance in real-time deployment. History: Accepted by Russell Bent, Area Editor for Network Optimization: Algorithms and Applications. Funding: This work was supported by the U.S. Department of Energy, Office of Electricity [Grant DE-AC02-05CH11231]. The work of R. Jiang was supported in part by the U.S. National Science Foundation, Division of Electrical, Communications and Cyber Systems [Grant ECCS-1845980] and the U.S. Air Force Office of Scientific Research [Grant FA9550-23-1-0323]. Supplemental Material: The software that supports the findings of this study is available within the paper and its Supplemental Information ( https://pubsonline.informs.org/doi/suppl/10.1287/ijoc.2025.1210 ) as well as from the IJOC GitHub software repository ( https://github.com/INFORMSJoC/2025.1210 ). The complete IJOC Software and Data Repository is available at https://informsjoc.github.io/ .

Estrada-Garcia, Juan-Alberto↗

Numerical Modeling of a Two-Stage Ocean Current Turbine

The Equinox Ocean Turbines (EQOT) current energy converter has a unique design with power generation in two small-diameter turbines attached to the tips of a large-diameter passive rotor. This configuration offers some key advantages for capturing ocean currents. With no centrally placed generator, almost no reaction torque is required at the nacelle of the main large-diameter rotor, and the small-diameter tip turbine generators operate at a higher speed and lower torque. The physics that determine the performance and loads on the turbine are also unique. The interactions of the flow field between the two stages and the general architecture of the system cannot be captured with traditional mid-fidelity modeling tools. For design iterations and large sets of load cases, it is important to have mid-fidelity models that can capture the important phenomenon with enough accuracy to identify global trends. This work uses a limited set of high-fidelity computational fluid dynamics (CFD) simulations to help inform the selection of and construction of a custom mid-fidelity model. Mid-fidelity modeling approaches were verified by comparing key turbine performance quantities to those found with the CFD model. Hydrodynamic interactions of the two-stage rotor were identified through high-fidelity CFD modeling. This highlighted the impact of the main rotor tip vortex and wake on the secondary rotor apparent inflow. This results in a relative flow rotation and sharp deficit, that change the optimal secondary rotor rotation speed and adds unsteadiness to the blade loading respectively. Multiple mid-fidelity approaches were evaluated for their ability to capture these effects. A simple approximation of the combined-stage performance based on single-stage BEM provides a reasonable rough prediction, especially near the peak TSR values, with some larger discrepancy at higher TSRs. Predicting the combined-stage performance based on single-stage CFD data improves this prediction across the TSR range. Although the combined-stage modeling in OLAF was not successful in this stage of the project, it showed promise as a mid-fidelity method, assuming the parameters can be tuned to account for the significant differences in time and length scales between the main and secondary rotors. This may be addressed through code changes in future work. A significant finding from the OLAF work was the agreement between the vortex core radius values found independently via a parameter space search and via CFD. The technique of using single-stage secondary rotor BEM, with a custom inflow taken from single-stage main rotor CFD or OLAF, provides an efficient method to capture one-way coupled flow interactions. This method provided generally good predictions of the impact of the flow rotation on the secondary rotor but struggled to accurately predict the peaks of the unsteady load progression. Future work could include some superposition of a tuned main rotor trailing edge viscous wake into the custom inflow to better predict this interaction.

16 TIDAL AND WAVE POWER↗

Strategic Placement and Sizing of Distributed Generation for Resilience Enhancement of Distribution Grids With Microgrid Formation

The rise in frequency and severity of extreme weather events highlights the need for resilient power distribution networks. Microgrids can help improve the resilience of distribution grids by providing continuous power supply using local distribution generation (DG) when the distribution grid fails. In this paper, we propose an approach for optimal placement and sizing of DG to form multiple microgrids throughout the distribution network by restoration actions such as switching operations in case of distribution grid outages caused by extreme weather events. Considering the randomness of damaged distribution lines, the DG placement and sizing problem is formulated as a two-stage stochastic mixed-integer program, with the first stage determining the placement and size of DG, and the second stage focusing on minimizing the amount of load shedding through network restoration and microgrid formations for each scenario. Due to the large number of scenarios, the sample average approximation (SAA) method is employed to solve the problem. The results of case studies on a modified IEEE 33 bus distribution grid demonstrate the effectiveness of the proposed DG placement and sizing strategy in improving the resilience of distribution grids by allowing the formation of multiple microgrids. In addition, the robustness and accuracy of the SAA method are validated through various case studies.

Distributed generation planning↗

Learning nuclear cross sections across the chart of nuclides with graph neural networks

We explore the use of deep learning techniques to learn how nuclear cross sections change as we add or remove protons and neutrons. As a proof of principle, we focus on the neutron-induced reactions in the fast energy regime. Our approach follows a two-stage learning framework. First, we apply representation learning to encode cross section data into a latent space using either variational autoencoders (VAEs) or implicit neural representations (INRs). Then, we train graph neural networks (GNNs) on the resulting embeddings to predict missing values across the nuclear chart by leveraging the topological structure of neighboring isotopes. We demonstrate accurate cross section predictions within a 9 × 9 block of missing nuclei. We also find that the optimal GNN training strategy depends on the type of latent representation used, with VAE embeddings performing best under end-to-end optimization in the original space, while INR embeddings achieve better results when the GNN is trained only in the latent space. Furthermore, using clustering algorithms, we map groups of latent vectors into regions of the nuclear chart and show that VAEs and INRs can discover some of the neutron magic numbers. These findings suggest that deep-learning models based on the representation encoding of cross sections combined with graph neural networks hold significant potential in augmenting nuclear theory models, e.g., by providing reliable estimates of covariances of cross sections, including cross-material covariances.

Machine learning↗

Fermi Level Equilibration and Charge Transfer at the Exsolved Metal-Oxide Interface

Exsolution is a promising approach for fabricating oxide-supported metal nanocatalysts through redox-driven metal precipitation. A defining feature of exsolved nanocatalysts is their anchored metal-oxide interface, which exhibits exceptional structural stability in (electro)catalysis. However, the electronic interactions at this unique interface remain unclear, despite their known impact on catalytic performance. In this study, we confirm charge transfer between the host oxide and the exsolved metal by demonstrating a two-stage Fermi level ( E F ) evolution on SrTi 0.65 Fe 0.35 O 3−δ (STF) during metallic iron (Fe 0 ) exsolution. Combining ambient pressure X-ray photoelectron spectroscopy with theoretical analysis, we show that E F initially rises due to electron doping from oxygen vacancy formation in STF. Subsequently, upon Fe 0 precipitation, E F stabilizes and becomes insensitive to further oxygen release in STF, driven by E F equilibration and charge transfer between STF and the exsolved Fe 0 . In conclusion, these findings highlight the importance of considering electronic metal–support interactions when optimizing exsolved nanocatalysts.

36 MATERIALS SCIENCE↗

Efficiently predicting pressure-composition-temperature diagrams to discover low-stability metal hydrides

Quantitatively accurate computational predictions of metal hydride thermodynamics are challenging but critical for alloy performance optimization across a multitude of technological domains, including hydrogen storage, compression, purification, and getters. Recent machine learning approaches have demonstrated great success in this area, but can potentially suffer from several shortcomings since they rely on imbalanced experimental training data and can have poor out-of-distribution (ood) test performance. Here, in this study, we circumvent such pitfalls by developing a computationally efficient, first principles-based workflow for direct prediction of metal hydride phase equilibrium, i.e., the pressure-composition-temperature (PCT) diagram. We then demonstrate its utility on predicting low stability hydrides derived from compositionally complex C14 Laves phase AB2 alloys. Specifically, we computationally predict and then experimentally validate an AB 2 alloy series (z < 0.6 for Ti 2−z Zr z CrMnFeNi) with ideal hydriding thermodynamics for a two-stage metal hydride-based compressor for pressurizing boil off from liquefied hydrogen. Importantly, this study lays the groundwork for accurate and efficient discovery/optimization of ood, low-stability hydrides for which purely data-driven approaches lack sufficient accuracy.

08 HYDROGEN↗

A Block-Structured Adaptive Mesh Framework to Solve Radiation Transfer Equation in Irregular Embedded Geometries

Radiation transport arises in various scientific, industrial, and medical fields, and understanding its effect in applications is needed to make accurate predictions, safety assessments and performance optimizations. Solving the Radiation Transport Equation (RTE) is challenging due to its integro-differential nature, which involves both differential and integral terms. The differential term describes the change in radiation intensity due to absorption and emission, while the integral term accounts for scattering. The accurate modeling of radiation is further complicated in many applications due to the complex, irregular geometries. Various methods exist for solving the RTE, including the zonal, Monte Carlo, spherical harmonics, discrete ordinates, and finite volume methods. Traditional mesh-based approaches, which rely on structured or unstructured meshes, struggle with irregular geometries due to: a) the difficulty of conforming structured grids to irregular domains, b) challenges in enforcing boundary conditions correctly, and c) the additional computational cost of unstructured mesh methods. This work presents a second-order accurate method for solving the RTE in irregular geometries. The radiation intensity is discretized using the finite-volume method in both spatial and angular directions on regular Cartesian grid blocks. Leveraging the block-structured adaptive mesh refinement (AMR) framework provided by AMReX, our method refines the grid locally to reduce spatial discretization error, ensuring a converged numerical solution while minimizing computational costs elsewhere. A two-stage deferred correction approach is employed: First, a first-order discretization on grid blocks is solved using an algebraic multigrid method in HYPRE. Second, a correction term is applied explicitly to achieve second-order accuracy. The correction term is calculated by approximating the radiation flux on cell faces using a Total Variation Diminishing (TVD) scheme. This approach ensures quick convergence of the multigrid method while preserving higher-order accuracy of the numerical solution. Irregular geometries are resolved as embedded boundaries (EB), resulting in both cut cells and regular cells. In cut cells, we modify the fluxes using face fractions and incorporate additional contributions from EB boundary conditions. To ensure higher-order convergence near the EB interface, the correction term is modified by interpolating the radiation intensity to fictitious ghost points. The implementation takes advantage of modern supercomputers by leveraging AMReX’sMPI/X parallelization strategy where X can be MPI or a GPU accelerator including CUDA, HIP and DPC++. We validate our solver using classical test cases, both with and without EB, demonstrating accuracy and efficiency. Additionally, we analyze the impact of adaptive mesh refinement on solution accuracy and computational cost, highlighting the advantages of our approach for high-resolution radiation transport simulations.

computational fluid dynamics (CFD)↗

Optimized Illuminance Operation-A Light-Driven Dilution Strategy to Improve Microalgae Biomass Productivity

Periodic dilution is a necessary operation to avoid light limitation due to self-shading as the culture grows dense. However, environmental conditions are constantly changing in outdoor cultivation systems, making it difficult to determine the optimal dilution rate. To address this challenge, this study evaluated a dilution approach based on light penetration to optimize illuminance (OptiLum) in the culture. Biomass concentration was controlled via sensor-feedback directed dilution to ensure that light reaching the bottom of the culture was maintained above the compensation intensity. Under replicated outdoor pond conditions, by keeping the entire culture within a net-positive photosynthetic zone, the OptiLum operation improved the biomass productivities of two top-performing strains, Picochlorum celeri and Tetraselmis striata, by 95 % and 86 %, respectively, compared to conventional semi-continuous batch cultivation. The dilution rate varied daily and was dynamically adjusted based on the light status within the culture, which is concurrently influenced by weather, culture density, and growth rate. The techno-economic analysis showed that the OptiLum operation could reduce biomass production cost by as much as 24 % and 33 % for P. celeri and T. striata, respectively, assuming a low-cost dewatering approach with initial gravity settling of biomass can be realized for both strains. However, a more costly two-stage dewatering strategy, comprising only membranes and centrifuges, may be necessary for non-settling strains, such as P. celeri, which would alternatively increase production costs by 23 % for the OptiLum case. The results demonstrated that the proposed OptiLum operation is a promising approach to improve biomass productivity and lower production cost via weather-responsive and self-adjusting dilution.

09 BIOMASS FUELS↗

Neural architecture codesign for fast physics applications

We develop a pipeline to streamline neural architecture codesign for physics applications to reduce the need for ML expertise when designing models for novel tasks. Our method employs neural architecture search and network compression in a two-stage approach to discover hardware efficient models. This approach consists of a global search stage that explores a wide range of architectures while considering hardware constraints, followed by a local search stage that fine-tunes and compresses the most promising candidates. We exceed performance on various tasks and show further speedup through model compression techniques such as quantization-aware-training and neural network pruning. We synthesize the optimal models to high level synthesis code for FPGA deployment with the hls4ml library. Additionally, our hierarchical search space provides greater flexibility in optimization, which can easily extend to other tasks and domains. We demonstrate this with two case studies: Bragg peak finding in materials science and jet classification in high energy physics, achieving models with improved accuracy, smaller latencies, or reduced resource utilization relative to the baseline models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Simplex‐based model for nanoparticle grain identification in four‐dimensional scanning transmission electron microscopy data

Grain identification in polycrystalline nanoparticles, for example, determining which crystal phases are present at each spatial location, is fundamental to materials characterisation. This is particularly challenging when grains overlap extensively, as commonly occurs in four-dimensional scanning transmission electron microscopy (4D-STEM) datasets. We propose a simplex-based model (SBM) in which each simplex vertex represents the diffraction pattern (DP) of a pure grain, and the simplex edges and interior represent overlapping grains. Our SBM grain identification algorithm operates on the Bragg disk (BD) data matrix distilled from the 4D-STEM data to identify the grain membership at each scan position, together with a BD feature matrix whose columns represent the DPs for each constituent grain, which is important for identifying the crystal structure of each grain. We solve the model using a two-stage algorithm. In Stage 1, we adapt a linear mixing algorithm to estimate an initial BD feature matrix whose columns represent DPs of potentially overlapping grains. Our Stage 2 algorithm incorporates sparsity considerations to transform the initial BD feature matrix so that its columns represent DPs of pure grains. Using simulated datasets with various grain configurations, we demonstrate that SBM recovers both the BD feature matrix and membership maps more accurately than existing methods, even when a grain lacks any pure region and completely overlaps with other grains.

4D-STEM segmentation↗

Distributed Online Voltage Control in Distribution Network: A Two-Stage Real-Time Implementation

The increasing integration of renewable-based distributed generation (DG) brings growing challenges to distribution network (DN) voltage control. To address this issue, a two-stage distributed online voltage control framework (TDO-VC) is proposed in this paper. In the proposed method, legacy voltage control devices are controlled in the upper stage on an hourly timescale, while DGs operate autonomously online in the lower stage to remove instantaneous voltage violations. The idea of receding horizon control is applied in the upper stage to comprehensively consider the current and future renewable generation, and the generalized fast dual ascent (Gf-DA) is employed in the lower stage to effectively manage DGs through near real-time optimization. The effectiveness of the proposed TDO-VC is demonstrated by rigorous theoretical analysis and case studies on IEEE-123 bus system.

Distributed generation↗