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At least 19 records

Parallel derivative-free optimization for simulation-based design of behind-the-meter energy systems

In this work, the integrated design and dispatch of behind-the-meter or distributed resources (e.g. stationary battery storage and solar PV generation) is considered. A simulation-based framework is employed, generating high-fidelity results with closed-loop predictive control at a fine resolution, at the expense of high computational cost (several minutes to a few hours per design point). To address this challenge, parallel derivative-free design methods are considered. Four methods are compared, including state-of-the-art surrogate-based methods (Radial-Basis Functions and Gaussian processes) and sampling strategies, an evolutionary-based method, and a simple sequential grid refinement method. As a case study, two types of design problem with increasing complexity are considered, namely, the design of behind-the-meter resources (three design variables) and the inclusion of grid capacity (four design variables). The second yields a constrained design problem for which violations can only be determined after solving the computationally expensive simulation. For the three-dimensional case, all methods present a good performance, achieving a solution within 1% of the optimum after the first iteration, with the sequential grid refinement exhibiting the fastest convergence and achieving the best final objective value. This indicates that the parallel evaluation of multiple sampling points may be more important than the choice of method for small decision spaces. For the four-dimensional constrained case, the Genetic Algorithm presents the best tradeoff between performance and computational effort, while the rough objective function terrain generated by constraint violation penalties reduces the performance of surrogate-based methods. Contour plots with flat regions indicate flexibility in the optimal design and highlight the importance of characterizing the solution space.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Consequential improvement acquisition function for efficient multi-fidelity Bayesian optimization

Abstract Surrogate-based Bayesian optimization has been widely applied in design optimization to increase sampling efficiency. However, the cost for each evaluation of the objective function can still be very high when physical experiments or large-scale simulations are involved. Multi-fidelity Bayesian optimization is the new approach to further improve the sampling efficiency by reducing the number of expensive samples at the highest fidelity level and supplementing them with less expensive ones at low-fidelity levels. In this paper, a new consequential improvement (CI) acquisition function is proposed to allow for the simultaneous selection of the solution and the fidelity level in problems with a known hierarchy of fidelity levels. The new CI acquisition function incorporates the consequential effectiveness of objective improvement with the considerations of cost, accuracy, and validity differences between high- and low-fidelity samples in engineering practice. The new method of multi-fidelity Bayesian optimization based on the CI is demonstrated with several analytical and simulation-based design examples. In the simulation-based design optimization example, the results show that the CI acquisition function has a decisive advantage in the sampling efficiency over the other methods of multi-fidelity Bayesian optimization with simultaneous selection. The results indicate that the proposed method is particularly advantageous in solving high-dimensional problems and when large cost ratios between high- and low-fidelity evaluations exist and high-fidelity validation is mandatory. Furthermore, the method robustly avoids the prevalent issue of over sampling at low-fidelity levels.

Aydogdu, Ibrahim [Georgia Institute of Technology,↗

Multi-Fidelity Bayesian Optimization with Gaussian Processes for Double Shell Inertial Confinement Fusion Target Design

Reliable, secure access to energy is a major focus for national security efforts. One potential route to such energy is through fusion reactions in inertial confinement fusion (ICF) experiments. Such experiments are carried out at facilities such as the National Ignition Facility (NIF) in Livermore, California, where high powered lasers are used to compress a DT fuel-containing target to the necessary high temperature, high pressure conditions. These experiments are limited in number, which creates a heavy dependence on high fidelity predictive physics simulations and analysis performed “pre shot,” or before the experiment occurs. Many of these simulations in higher dimensions (2D and 3D) are computationally expensive, so finding optimal simulation-based designs presents its own challenges. In this work, we present our multi-fidelity Bayesian optimization with Gaussian processes (GPs) for ICF double shell targets, where a 1D surrogate model is used to help find a 2D surrogate model, enabling us to find optimal targets in the higher fidelity (2D), while saving computational cost.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Supercharging simulation-based inference for Bayesian optimal experimental design

Abstract Bayesian optimal experimental design (BOED) seeks to maximize the expected information gain (EIG) of experiments. This requires a likelihood estimate, which in many settings is intractable. Simulation-based inference (SBI) provides powerful tools for this regime. However, existing work explicitly connecting SBI and BOED is restricted to a single contrastive EIG bound. We show that the EIG admits multiple formulations which can directly leverage modern SBI density estimators, encompassing neural posterior, likelihood, and ratio estimation. Building on this perspective, we define a novel EIG estimator using neural likelihood estimation. Further, we identify optimization as a key bottleneck of gradient based EIG maximization and show that a simple multi-start parallel gradient ascent procedure can substantially improve reliability and performance. With these innovations, our SBI-based BOED methods are able to match or outperform by up to 22% existing state-of-the-art approaches across standard BOED benchmarks.

97 MATHEMATICS AND COMPUTING↗

Neural simulation-based inference of the Higgs trilinear self-coupling via off-shell Higgs production

One of the forthcoming major challenges in particle physics is the experimental determination of the Higgs trilinear self-coupling. While efforts have largely focused on on-shell double- and single-Higgs production in proton-proton collisions, off-shell Higgs production has also been proposed as a valuable complementary probe. In this article, we design a hybrid neural simulation-based inference (NSBI) approach to construct a likelihood of the Higgs signal incorporating modifications from the Standard Model effective field theory (SMEFT), relevant background processes, and quantum interference effects. It leverages the training efficiency of matrix-element-enhanced techniques, which are vital for robust SMEFT applications, while also incorporating the practical advantages of classification-based methods for effective background estimates. We demonstrate that our NSBI approach achieves sensitivity close to the theoretical optimum and provide expected constraints for the high-luminosity upgrade of the Large Hadron Collider. While we primarily concentrate on the Higgs trilinear self-coupling, we also consider constraints on other SMEFT operators that affect off-shell Higgs production.

Ghosh, Aishik [Univ. of California, Irvine, CA (Un↗

Dark Energy Survey Year 3 results: Simulation-based 𝑤CDM inference from weak lensing and galaxy clustering maps with deep learning: Analysis design

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. Here, this work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological 𝑤CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving 2−3× higher figures of merit in the 𝛺 𝑚 − 𝑆 8 plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

Thomsen, A. [Zurich, ETH] (ORCID:0000000203099021)↗

Development of Novel Combustion Codes for Supercritical CO2 Combustion: Cooperative Research and Development Final Report, CRADA Number CRD-20-17182

The Allam-Fetvedt Cycle, a novel supercritical CO2 (sCO2) power cycle developed by 8 Rivers Capital, LLC, generates low-cost power from fossil fuels while capturing combustion-CO2. This cycle employs high-temperature oxy-combustion using sCO2 as the working fluid, leading to a challenging environment for materials. The most critical component for reliable deployment of this technology is the combustor-turbine interface. In the proposed partnership between NREL and 8 Rivers, we will develop a simulation-based tool to provide key design inputs for defining the materials and geometries required in this critical area.

09 BIOMASS FUELS↗

Evaluating indoor thermal resilience of passive and low-power cooling shelters for outdoor workers in India

India’s 231 million outdoor workers are exposed to deadly heat during heat waves. We report results from a simulation-based study that focuses on passive design of cooling shelters for the hot and dry climate zone of India. The goal is to design a cooler-than-outdoor shelter for outdoor workers’ intermittent rest and recovery from heat stress during their arduous outdoor work, to avoid heat-related morbidities and mortality. Expected indoor thermal conditions in low-cost cooling shelters deploying a range of passive designs and low-power active measures are investigated, consistent with the current Indian standards and practices, located in the city of Jodhpur in western India. Heat resilience of the shelter was measured with the predicted reduction of hazardous hours inside the shelter based on the wet-bulb globe temperature (WBGT) and extended heat index. These measures include improving the building envelope, installing cool roofs, using internal thermal mass, and natural ventilation. Additionally, a low-power active measure of using ventilation fans and ceiling fans is explored. EnergyPlus-based simulation results show that simple, commonly available measures, particularly natural ventilation and ceiling fans, achieve the most significant reductions in overheating danger hours, by 22% and 21%, respectively, while more complex or costly passive strategies yield only marginal additional benefits. Moreover, combined measure packages are identified that can reduce the indoor WBGT by 8 to 10 °C, eliminating overheating danger hours. These findings highlight the critical importance of scalable, low-cost, and easily deployable cooling solutions for developing resilient cooling shelters for vulnerable outdoor workers during heat waves in India.

building performance↗

Dark Energy Survey Year 3 results: optimized $w$CDM simulation-based inference with weak lensing map-level hybrid statistics

We present cosmological constraints from the Dark Energy Survey Year 3 (DES Y3) weak lensing data using hierarchical hybrid statistics within a Bayesian simulation-based inference framework that is based on the Gower Street simulations. To maximize the precision of the inference, we have developed a new, information-theory based, data compression of the weak lensing maps to just seven highly informative summary statistics. The hybrid scheme exploits the high information content of the power spectrum, compressing both the power spectrum and neural-based summaries that are designed to extract further information. Our simulation-based approach enables principled forward modelling of all major sources of systematic uncertainty and survey properties into realistic mock observations, including the survey mask, photometric redshift uncertainties, intrinsic galaxy alignments, multiplicative shear calibration bias, source galaxy clustering, non-Gaussian shape noise, and non-linear structure formation. The summary statistics are then used in a Bayesian simulation-based inference pipeline. The inference is validated through coverage tests and checks for robustness against baryonic feedback. Assuming a $w$CDM cosmology, our analysis yields $S_8 = 0.808 \pm 0.017$, $Ω_{\rm m} = 0.325 \pm 0.024$, and $w < -0.766$ (marginalized posterior 68 per cent credible intervals). This rigorous combination of information theory, physics- and neural network-based extreme data compression, and principled Bayesian analysis improves the figure of merit for $(Ω_{\rm m}, S_8, w)$ by 60 per cent over the previous state-of-the-art, and by almost a factor of 3 over two-point analyses of the same data. They are the most precise joint constraints on $(Ω_{\rm m}, S_8, w)$ from weak gravitational lensing data alone of any survey to date. We intend to apply this analysis to the more recent DES Y6 data.

Williamson, J. [University Coll. London]↗

Africa Battery Energy Storage Systems (BESS) Capacity Building Utility-Scale Storage: BESS Valuation, Tariffs, and Remuneration [Slides]

Utility-scale Battery Energy Storage Systems (BESS) are key to enhancing grid reliability, integrating renewable energy, and providing operational flexibility. Designing effective valuation, remuneration, and tariff frameworks is essential to ensure both system benefits and financial viability for developers. This presentation outlines a structured methodology for evaluating BESS projects, covering policy and legal considerations, cost and revenue analysis, benchmarking, financial sensitivity, and risk assessment, while ensuring alignment with public interest. It also explores valuation of multiple storage services - bulk energy, ancillary services, and infrastructure support - and monetization strategies through capacity payments, energy tariffs, tolling, arbitrage, and non-wires alternative payments. Technical factors, including round-trip efficiency, degradation, and storage duration, are integrated into financial and operational modeling to quantify both system-wide and project-level benefits. Through case studies and simulation-based approaches, this framework provides regulators, utilities, and developers with practical guidance for tariff design, payment structures, and investment decisions, maximizing the economic and societal value of BESS deployment.

25 ENERGY STORAGE↗

One-to-one mapping between the electromagnetic modes of cylindrical and coaxial half-wave cavities

Design of radio frequency (RF) couplers and diagnostics require a good understanding of the electromagnetic mode patterns of RF cavities. This study investigates the adiabatic transformation of transverse magnetic (TM) modes in a cylindrical cavity into transverse electromagnetic (TEM) modes of a coaxial cavity by gradually introducing an inner conductor. Using CST Studio Suite, we simulate the eigenmode evolution as the geometry transforms from a pure cylindrical to a coaxial configuration. We track the behavior of TM010 through TM014 modes to observe the continuous evolution into the corresponding TEM0 through TEM4 modes of the coaxial cavity. The process is governed by the evolution of the electric field orientation as the geometry shifts, enabling the axial TM fields to reorient into the radial electric field configuration of TEM modes. Field patterns, eigen-frequencies, and mode indentities are analyzed throughtout the transition. The results provide simulation-based evidence that TM to TEM conversion occurs without generation of newer eigenmodes, offering a valuable insight into the design of transition regions in superconducting RF (SRF) systems and provides a foundation for experimental validation.

Accelerator Physics↗

Modeling Radiolysis and Chemical Reactions during Dry Storage of Aluminum-clad Spent Nuclear Fuel

After aluminum-clad spent nuclear fuel (ASNF) is removed from the reactor, it is initially stored in spent fuel pools, which are specially designed water-filled basins that provide temporary cooling to reduce the temperature of the fuel assemblies and provide radiation shielding. ASNF continues to generate heat due to the radioactive decay of elements within the fuel, which persists for many years post-shutdown as the residual radioactive products decay into more stable elements. During the wet storage period, an oxyhydroxide layer composed of boehmite/bayerite forms on the surfaces of the aluminum cladding from exposure to water in the pools. Road-ready packaging for long-term disposition of the ASNF involves dry storage in helium backfilled DOE standard canisters (DSCs). When the ASNF is removed from water storage and dried, most of the water is removed, but some physisorbed and chemisorbed water remains in the oxyhydroxide layers. This residual water can produce hydrogen when exposed to radiation from the ASNF during dry storage. Predicting hydrogen accumulation over time in the DSCs is critical for long-term storage considerations. Previous modeling efforts have developed coupled computational fluid dynamics (CFD)-chemical models to simulate temperature, pressure, and gas phase concentrations within the DSCs. These models use the thermal field predicted by CFD as input to a radiolysis model for the gas phase and the surface oxyhydroxide layer chemistry. Given the long storage period of the DSCs and the impracticality of long-term experiments, a simulation-based approach is necessary to assess chemical evolution within the canisters. This study advances the development of a modeling framework designed to simulate the chemical evolution of spent fuel canisters. Both thermal and radiation-driven reactions are considered, with radiation kinetics quantified using G-values. Sensitivity analysis identifies key parameters influencing species composition. Reaction pathway diagrams offer insight into dominant species formation routes, enabling more effective comparisons between model predictions and experimental observations, particularly regarding the production of hydrogen. Results show that the model predicts significant hydrogen gas production with minimal oxygen generation, primarily due to hydrogen formation via boehmite pathways. These findings underscore the importance of accurately characterizing surface-bound species and radiolysis kinetics. A deeper understanding of these mechanisms is critical for evaluating the long-term safety of nuclear waste storage.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗

Single-Bunch Instabilities Driven by Space Charge During Low-Energy Cooling at Injection in the EIC Hadron Storage Ring

This paper presents a simulation-based study of single-bunch dynamics at the injection energy of 23.8 GeV for protons in the EIC hadron storage ring, focusing on the impact of space-charge–driven instabilities. The analysis demonstrates that at this energy, the proton bunch experiences significant transverse space-charge forces, which can reduce the stability margin in the presence of the geometric and resistive wall impedance. Various collective effects were considered, with particular attention to the nonlinear nature of the transverse space charge. To stabilize the beam, high chromaticity and octupoles were introduced and their effects analyzed using the ELEGANT code. The results provide a quantitative assessment of the stability thresholds and offer guidance for the machine design and operational strategy at injection.

43 PARTICLE ACCELERATORS↗

Holistic energy analysis method for thermal management architectures of data centers

Modern high-performance computing (HPC) data centers (DCs), particularly those supporting energy-intensive artificial intelligence (AI) workloads, face escalating thermal management challenges that degrade performance through thermal throttling and drive up cooling power consumption and operational costs. To address this challenge, many have developed a wide variety of thermal management solutions (single-phase, two-phase, direct, indirect, hybrid, and more) which attempt to cool HPC DCs effectively while attempting to minimize overall system power consumption. However, the analysis of these solutions and methods to effectively compare one with another is lacking. Overall power usage effectiveness (PUE) and total-power usage effectiveness (TUE) provide a metric to quantify power consumption but fail to identify components in the system which require further optimization. To address this, we propose a holistic analytical framework – the waterfall diagram (WFD) – which leverages a waterfall chart methodology, offering a comprehensive visualization of both the thermal management system loop and heat flow pathways from individual server components to the outdoor ambient. Use of the WFD enables graphical estimations of power efficiency and cooling performance across each component of a DC cooling system and complements Sankey-style energy flow visualizations by additionally resolving stage-wise temperature changes and incremental TUE contributions. The framework is used in conjunction with simulation-based approaches, to conduct a detailed pressure drop and flow distribution analysis aimed at identifying the optimal coolant distribution architecture for a single-phase direct-to-chip water-cooled DC, which serves as the baseline for subsequent WFD analysis. Among the evaluated architectures, the 3 U modular coolant distribution architecture is found to demonstrate the best performance, considering minimal pressure drop and uniform flow distribution. In addition, TUE is calculated for each cooling loop component based on its associated pressure drop and corresponding pumping power, which are integrated into the WFD. This correlation between TUE and local temperature offers immediate insight into the power efficiency and thermal performance contributions of individual components, facilitating further development and optimization. Examples of WFD applications are presented under varying thermal loads and ambient conditions, demonstrating reasonable cooling strategies. Notably, the 3 U modular architecture maintains a consistent chip case temperature of 85°C, achieving a TUE of 1.016 at ambient temperature of 47°C, and a TUE of 1.026 at ambient temperature of 52°C. The WFD methodology provides an efficient, holistic, and streamlined framework for DC thermal management architecture assessment and enables design optimization which is important for addressing the thermal-fluidic energy challenges of current and next-generation DCs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗

Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity

Ionic liquids (ILs), which are a class of materials with versatile nature and growing popularity, are facing impediments toward widespread usage as electrolytes due to various factors such as low ionic conductivity, high viscosity, high market price etc. One of the ways these limitations can be addressed is by mixing ILs with a molecular solvent. In a combinatorial sense, there exists an immense number of specific IL–solvent combinations. An exhaustive experimental or even simulation-based investigation of the chemical space spanned by such combinations can be extremely time-consuming, expensive, and nearly impossible. An alternative approach is to employ machine learning-based models developed from available databases. Although there exists prior literature that integrates machine learning to investigate mixtures of specific solvents with ILs, these models lack generalization necessitating development of a large number of ML models to handle various solvents. To remedy this shortcoming, as a part of designing green electrolytes with high ionic conductivity that can have potential applications in next-generation batteries and solar cells, this work aims to develop a unified machine learning model to predict ionic conductivity of any IL–solvent mixture system. In this regard, three models, namely, Random Forest, extreme gradient boosting (XGBoost), and artificial neural network (ANN) were formulated using the NIST ILThermo database. The dataset contained 549 unique ionic liquids from 16 cation families and 81 unique solvents, representing a total of 23 712 datapoints. SHAPLEY additive explanation (SHAP) method was used to assess the impact of various features on model prediction and their significance was compared with literature to gain physical insight about the model behavior. Finally, using the developed models, approximately 2.5 million IL–solvent mixtures at five different compositions were screened at room temperature. The high-throughput screening yielded nearly 19 000 IL–solvent mixtures for which ionic conductivity was found to exceed the ionic conductivity of conventional Li-ion battery electrolyte.

25 ENERGY STORAGE↗

Dark Energy Survey Year 3 results: $w$CDM cosmology from simulation-based inference with persistent homology on the sphere

We present cosmological constraints from Dark Energy Survey Year 3 (DES Y3) weak lensing data using persistent homology, a topological data analysis technique that tracks how features like clusters and voids evolve across density thresholds. For the first time, we apply spherical persistent homology to galaxy survey data through the algorithm TopoS2, which is optimized for curved-sky analyses and HEALPix compatibility. Employing a simulation-based inference framework with the Gower Street simulation suite, specifically designed to mimic DES Y3 data properties, we extract topological summary statistics from convergence maps across multiple smoothing scales and redshift bins. After neural network compression of these statistics, we estimate the likelihood function and validate our analysis against baryonic feedback effects, finding minimal biases (under $0.3σ$) in the $Ω_\mathrm{m}-S_8$ plane. Assuming the $w$CDM model, our combined Betti numbers and second moments analysis yields $S_8 = 0.821 \pm 0.018$ and $Ω_\mathrm{m} = 0.304\pm0.037$-constraints 70% tighter than those from cosmic shear two-point statistics in the same parameter plane. Our results demonstrate that topological methods provide a powerful and robust framework for extracting cosmological information, with our spherical methodology readily applicable to upcoming Stage IV wide-field galaxy surveys.

Prat, J. [Nordita; Royal Inst. Tech., Sodertalje; ↗

ACTIVE

The Automated Control Testbed for Integration, Verification, and Emulation (ACTIVE) framework is a software platform designed to support the optimized operation and management of a wide range of building types. It enables the development, testing, and validation of diverse control strategies, including AI-based, rule-based, and model-based approaches. The platform facilitates a seamless transition from simulation-based evaluation of control strategies to real-world field validation and deployment. ACTIVE supports the full building management lifecycle, encompassing data acquisition and management, system monitoring, optimized control, adaptive learning services, device dispatch and coordination, as well as advanced analytics and visualization. Together, these capabilities provide an integrated environment for improving building performance, operational efficiency, reducing energy cost, and reliability.

Smith, Robert [Oak Ridge National Laboratory (ORNL↗