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Simulation Inputs for the METS-R Simulator

This dataset served as the input for the METS-R simulator. Data include the historical and predicted demand, cache of transit scheduling results, cache of candidate paths for routing, and link-level average speed and corresponding standard deviations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

Physics-informed machine learning for building performance simulation-A review of a nascent field

Building performance simulation (BPS) is critical for understanding building dynamics and behavior, analyzing the performance of the built environment, optimizing energy efficiency, improving demand flexibility, and enhancing building resilience. However, conducting BPS is not trivial. Traditional BPS relies on accurate building energy models, which are primarily physics-based and heavily dependent on detailed building information, expert knowledge, and case-by-case model calibrations, significantly limiting their scalability. With the development of sensing technology and the increased availability of data, there is growing attention and interest in data-driven BPS. However, purely data-driven models often suffer from limited generalization ability and a lack of physical consistency, resulting in poor performance in real-world applications. To address these limitations, recent studies have begun integrating physics priors into data-driven models, a methodology known as physics-informed machine learning (PIML). PIML is an emerging field where its definitions, methodologies, evaluation criteria, application scenarios, and future directions remain open. To bridge those gaps, this study systematically reviews the state-of-the-art PIML for BPS, offering a comprehensive definition of PIML and comparing it to traditional BPS approaches regarding data requirements, modeling effort, performance, and computational cost. We also summarize the commonly used methodologies, validation approaches, application domains, available data sources, open-source packages, and testbeds. In addition, this study provides a general guideline for selecting appropriate PIML models based on BPS applications. Finally, this study identifies key challenges and outlines future research directions, providing a solid foundation and valuable insights to advance R&D of PIML in BPS.

Jiang, Zixin

Convergence of Cloud Droplet Spectral Relative Dispersion During Entrainment‐Mixing Based on Particle‐Resolved Direct Numerical Simulations

Entrainment-mixing processes critically impact cloud microphysical properties, but their effects on the relative dispersion (d) of cloud droplet size distributions (CDSDs) remain elusive. A direct numerical simulation model is initialized with different CDSDs to fill the gap. These results show that d decreases for broad CDSDs and increases for narrow ones, ultimately converging to approximately 0.5 regardless of initial CDSDs during the evaporation-dominated mixing stage. The supersaturation fluctuation and the shape of CDSDs jointly influence the convergence behavior of d. Further sensitivity tests show that the initial microphysical/dynamical/thermodynamical conditions exert negligible effects on the final converged value of d but affect the convergence rate (k). The k generally increases with increasing droplet number concentration and dissipation rate, and increases with decreasing liquid water content, relative humidity of entrained air, and mixing fraction of cloudy air. A conceptual model with two timescales is proposed; k and the timescales are negatively correlated, meaning that slow mixing and/or evaporation process results in slow convergence of d. In conclusion, this finding provides an important reference for improving understanding and parameterization of d during the entrainment-mixing processes.

54 ENVIRONMENTAL SCIENCES

Direct numerical simulations of activation and deactivation in turbulent atmospheric clouds

Significant knowledge gaps remain in our understanding of turbulence–cloud–aerosol interactions in the Earth's atmosphere, and direct numerical simulation (DNS) has increasingly become an indispensable tool to fill such critical knowledge gaps. Here, this study is an extension of our previous DNS model [Gao et al., J. Geophys. Res.: Atmos., 123(4), 2194–2214 (2018)], with a focus on the activation of aerosol particles into cloud droplets and deactivation of cloud droplets into aerosol particles in a microscale cloud environment. The effects of turbulence intensity, particle curvature, and solute, as well as the initial distributions of the aerosol particles (monodisperse or polydisperse) are investigated. The governing equations for the flow of air, temperature, and water vapor mixing ratio are solved numerically in the Eulerian fashion, assuming homogeneous and isotropic turbulence. The dynamics of the aerosol and cloud particles are calculated with the Lagrangian particle tracking method. The results show that the deviations of the thermodynamic variables from their respective means are significantly reduced, the activation process appears to be delayed, and the deactivation process occurs more rapidly, as the turbulence intensity is increased. The inclusion of particle curvature and solute effects, as well as polydispersity, tends to retard the activation of aerosols into cloud droplets. It is also observed that fluctuations in supersaturation broaden the spread of particle radii, and the broadening is followed by a narrowing as turbulent homogenization reduces thermodynamic fluctuations over time.

54 ENVIRONMENTAL SCIENCES

Simulating Superconducting Devices in Novel Materials Using the G4CMP Simulation Toolkit

Understanding the kinematics of phonons and charge propagation in superconducting devices is crucial for conducting low-threshold dark matter searches and minimizing correlated errors in superconducting qubits. For nearly a decade, the Geant4 Condensed Matter Physics (G4CMP) package, originally developed for the Cryogenic Dark Matter Search (CDMS) experiment, has been limited to simulating charge and phonon transport in silicon and germanium materials. In this work, we have expanded the capabilities of G4CMP to include novel substrate materials such as sapphire (Al2O3), Gallium Arsenide (GaAs), Lithium Fluoride (LiF), Calcium Tungstate (CaWO4), and Calcium Fluoride (CaF2). We demonstrate the use of this toolkit in generating phonon transport properties for these materials and compare the results with experimentally determined values where available. Additionally, we explore the performance of superconducting devices utilizing these materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Modeling and Simulation Supporting Material Control and Accounting for Advanced Reactors: Task 2: Safeguards Modeling and Simulation Assessment

Commercial interest in advanced reactors for power production in the United States is increasing. A variety of advanced reactor designs are being developed, and many of them use non-traditional fuel forms. Therefore, the material control and accounting (MC&A) methods that will be required for these advanced reactor systems also need to be developed to ensure that the necessary safeguards are implemented. To provide information that can be leveraged to explore different MC&A approaches, three representative advanced reactor types were evaluated from a technical safeguards perspective. These reactor designs were selected to encompass common materials and configurations that could affect safeguards considerations. The three designs evaluated were a molten salt reactor (MSR), a gas-cooled reactor (GCR), and a heat pipe-cooled microreactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS

Spatially Local Surrogate Modeling of Subgrid-Scale Effects in Idealized Atmospheric Flows: A Deep Learned Approach Using High-Resolution Simulation Data

Abstract We introduce a machine learned surrogate model from high-resolution simulation data to capture the subgrid-scale effects in dry, stratified atmospheric flows. We use deep neural networks (NNs) to model the spatially local state differences between a coarse-resolution simulation and a high-resolution simulation. The setup enables the capture of both dissipative and antidissipative effects in the state differences. The NN model is able to accurately capture the state differences in offline tests outside the training regime. In online tests intended for production use, the NN-coupled coarse simulation has higher accuracy over a significant period of time compared to the coarse-resolution simulation without any correction. We provide evidence of the capability of the NN model to accurately capture high-gradient regions in the flow field. With the accumulation of the errors, the NN-coupled simulation becomes computationally unstable after approximately 90 coarse simulation time steps. Insights gained from these surrogate models further pave the way for formulating stable, complex, physics-based spatially local NN models which are driven by traditional subgrid-scale turbulence closure models. Significance Statement Flows in the atmosphere are highly chaotic and turbulent, comprising flow structures of broad scales. For effective computational modeling of atmospheric flows, the effects of the small- and large-scale structures need to be captured by the simulations. Capturing the small-scale structures requires fine-resolution simulations. Even with the current state-of-the-art supercomputers, it can be prohibitively expensive to simulate these flows when computed for the entire earth over climate time scales. Thus, it is necessary to focus on the larger-scale structures using a coarse-resolution simulation while capturing the effects of the smaller-scale structures using some parameterization (approximation) scheme and incorporating it into the coarse-resolution simulation. We use machine learning to model the effects of the small-scale structures (subgrid-scale effects) in atmospheric flows. Data from a fine-resolution simulation is used to compute the missing subgrid-scale effects in coarse-resolution simulations. We then use machine learning models to approximate these differences between the coarse- and fine-resolution simulations. We see improved accuracy for the coarse-resolution simulations when corrected using these machine learned models.

54 ENVIRONMENTAL SCIENCES

Developing an Automated Microscopic Traffic Simulation Scenario Generation Tool

Traffic simulation is an effective tool for urban planners, traffic engineers, and researchers to study traffic. In particular, microscopic traffic simulation, which simulates individual vehicles’ movements within a transportation network, has demonstrated its importance in analyzing and managing transportation systems. However, integrating data from various sources, generating traffic scenarios, and importing information into traffic simulators to conduct microscopic simulations have always been a challenge. This paper presents a solution to overcome this challenge: RealTwin, a comprehensive tool for automated scenario generation for microscopic traffic simulation. Following a streamlined scenario generation and calibration workflow, RealTwin effectively bridges gaps between traffic data from various sources and traffic simulators, making microscopic traffic simulation more accessible for researchers and engineers across various levels of expertise. Using RealTwin to generate a real-world traffic scenario in Simulation of Urban Mobility (SUMO), VISSIM, and AIMSUN, RealTwin’s ability is demonstrated in the construction of realistic and consistent traffic scenarios in different simulators. Furthermore, this paper introduces and illustrates RealTwin’s capability for technology (e.g., autonomous vehicle) scenario generation. This feature can contribute to more comprehensive microscopic simulations, facilitating the analysis of potential effects of various technological innovations on mobility, energy efficiency, and safety. Finally, RealTwin is used to calibrate a simulation in SUMO. In conclusion, the calibration module enhances RealTwin’s ability to generate consistent simulations across different platforms and more realistic simulations that reflect real-world traffic operations.

autonomous vehicle

Simulated meteorological impacts of offshore wind turbines and sensitivity to the amount of added turbulence kinetic energy

Offshore wind energy projects are currently in development off the east coast of the United States and may influence the local meteorology of the region. Wind power production and other commercial uses in this area are related to atmospheric conditions, and so it is important to understand how future wind plants may change the local meteorology. In the absence of measurements of potential wind plant impacts on meteorology, simulations offer the next-best possible insight into wake effects on boundary layer height, temperature, fluxes, and wind speeds. However, simulation tools that capture these effects offer multiple options for representing the amount of turbine-added turbulence that may impact assessments of micrometeorological effects. To explore this sensitivity, we compare 1 year of simulations from the Weather Research and Forecasting (WRF) model with and without wind plants incorporated, focusing on the lease area south of Massachusetts and Rhode Island. The simulations with wind plants are repeated to include both the maximum and minimum amounts of added turbulence to provide bounds on the potential impacts. We assess changes in wind speeds, 2 m temperature, surface heat flux, turbulence kinetic energy (TKE), and boundary layer height during different stability classifications and ambient wind speeds over the entire year and compare results for the degree of added turbulence in the wind plant simulations. Because the wake behavior may be a function of boundary layer stability, in this paper, we also present a machine learning algorithm to quantify the area and distance of the wake generated by the wind plant. This analysis enables us to identify the relationship between wake extent and boundary layer height. We find that hub-height wind speed is reduced within and downwind of the wind plant, with the strongest impacts occurring during stable conditions and faster wind speeds in region 3 of the turbine power curve, although impacts lessen as wind speeds increase past 15 m s−1. In contrast, wind speeds near the surface decrease when no turbine-added turbulence is included but can increase for stably stratified conditions when 100 % of possible TKE is included in the simulations. TKE increases at hub height in the simulations with added TKE for all stability classes, suggesting that atmospheric stability does not immediately modify the TKE generated by turbines. Negligible changes in hub-height TKE manifest in the simulations without the added TKE. At the surface, TKE increases in the simulations with maximum added turbulence only for unstable conditions. In the no-added-turbulence simulations, surface TKE decreases slightly in neutral and unstable simulations. Differences in 2 m temperatures and surface heat fluxes are small but vary considerably with atmospheric stability and the amount of added TKE. Boundary layer heights increase within the wind plant when turbine-added turbulence is included and decrease slightly downwind during stable conditions. In contrast, with no added turbulence, the boundary layer height is in general reduced in stable conditions with wind speeds less than 15 m s −1 and slightly increased in neutral conditions. Finally, shallower upwind boundary layer heights tend to correlate with larger wake areas and distances, though other factors likely also play a role in determining the extent of the wind plant wake. These simulation-based results provide a bound for micrometeorological impacts of wind plant wakes: simulations that couple the atmosphere to the ocean may reduce these impacts, and we await observational verification.

17 WIND ENERGY

Differentiable hybrid neural network approach for enhancing reactor dynamics simulations

Reactor dynamics simulations provide essential insights into the time-dependent behavior of nuclear reactors under various operating conditions. However, high-fidelity simulations can be computationally intensive, requiring significant computational resources. Here, to address this challenge, this study employs a differentiable hybrid model that utilizes neural networks as a corrector to enhance the performance of a low-fidelity simulation, aligning its predictions with those of a high-fidelity simulation. Low-fidelity and high-fidelity simulations were obtained by adjusting the mesh size in the System Dynamics Analysis Tool. The differentiable hybrid model was trained in two approaches: time-step-wise and sequence-wise. It was then applied to simulate various transients in a molten salt reactor. Its performance was evaluated by comparing its responses to transients against those of the high-fidelity simulation. An additional approach was performed using a data-driven model to correct the low-fidelity simulation. In comparison, the differentiable hybrid model showed significant improvements in transient prediction, effectively addressing the limitations of the low-fidelity simulations. The results highlighted the robustness of the differentiable hybrid model in both training approaches. It delivered simulations that were at least 3.8 times faster than high-fidelity models. In the time-step-wise approach, it achieved at least a 39% improvement in accuracy. In the sequence-wise approach, it showed at least an 81% accuracy improvement over the full transient. This approach offers a promising path for improving computational efficiency without compromising accuracy in nuclear reactor simulations, making it suitable for real-time digital twin applications.

42 - ENGINEERING

Accuracy Guarantees and Quantum Advantage in Analog Open Quantum Simulation with and without Noise

Many-body open quantum systems, described by Lindbladian master equations, are a rich class of physical models that display complex equilibrium and out-of-equilibrium phenomena which remain to be understood. In this paper, we theoretically analyze noisy analog quantum simulation of geometrically local open quantum systems and provide evidence that this problem both is hard to simulate on classical computers and could be approximately solved on near-term quantum devices. First, given a noiseless quantum simulator, we show that the dynamics of local observables and the fixed-point expectation values of rapidly mixing local observables in geometrically local Lindbladians can be obtained to a precision of ϵ in time that is poly ( ϵ − 1 ) and uniform in system size. Furthermore, we establish that the quantum simulator would provide a superpolynomial advantage, in run-time scaling with respect to the target precision and either the evolution time (when simulating dynamics) or the Lindbladian’s decay rate (when simulating fixed points), over any classical algorithm for these problems, assuming BQP ≠ BPP . We then consider the presence of noise in the quantum simulator in the form of additional geometrically local Lindbladian terms. We show that the simulation tasks considered in this paper are stable to errors; i.e., they can be solved to a noise-limited, but system-size independent, precision. Finally, we establish that, assuming BQP ≠ BPP , there are stable geometrically local Lindbladian simulation problems such that, as the noise rate on the simulator is reduced, classical algorithms must take time superpolynomially longer in the inverse noise rate to attain the same precision as the analog quantum simulator. Published by the American Physical Society 2025

Kashyap, Vikram (ORCID:0000000208195207)

Monthly averages of ED2 model simulations initialized with airborne lidar structure, Jan 1981-Dec 2018, Brazilian Amazon

Deforestation and forest degradation (selective logging, fires, fragmentation) have impacted nearly 40% of the original extent of the Brazilian Amazon, and have markedly impacted forest structure across the region. To date, few studies analysed how shifts in forest structure from degradation influence the forest sensitivity to climate extremes, because of the complex interactions between forest structure and micro-environmental conditions. To address this knowledge gap, we carried out a series of simulations across the Brazilian Amazon using the Ecosystem Demography Model (ED2), using observed forest structure derived from 541 airborne lidar transects (375 ha each) and two scenarios representing forest recovery and expansion of degradation to investigate how shifts in forest structure impact ecosystem function under near-average and extreme climate conditions, as part of the manuscript Longo et al 2025 "Degradation and Deforestation Increase the Sensitivity of the Amazon Forest to Climate Extremes". This dataset provides the output results from the ED2 model simulations for the three simulations at monthly time scales, in NetCDF format. For all simulations, we used bias-corrected hourly reanalyses (WFDE5) for most meteorological drivers, except for precipitation, which was obtained from CHIRPS. The meteorological drivers used in the study span 38 years (Jan 1981–Dec 2018). The output results correspond to the last 38 years of simulation (one full cycle of meteorological drivers), in which ED2 simulations used static stand structure (i.e., the forest structure was held constant). The following files are provided:ED2_emean_Global_R004_BrAmaz_s1c0t0l0f0.nc. This corresponds to the Control simulation. The forest structure was obtained from the airborne lidar.ED2_emean_Global_R005_BrAmaz_s1c0t1l1f0.nc. This corresponds to the Degraded simulation. The forest structure was obtained from a spin-up simulation initialized with airborne lidar and a scenario that expanded deforestation and selective logging across the Amazon.ED2_emean_Global_R006_BrAmaz_s1c0t1l0f0.nc. This corresponds to the Recovery simulation. The forest structure was obtained from a spin-up simulation initialized with airborne lidar and a scenario that completely halted deforestation and degradation, allowing degraded forests to recover for 38 years.We also provide file ED2_zones_R004_BrAmaz_s1c0t0l0f0.nc, which classifies each grid cell into zones used in the reference manuscript: 1: Southeast. 2: South. 3: West. 4: Central. 5: Northeast. 6: North. 7: Northwest". Index 0 corresponds to grid cells excluded from sub-region analyses because they were dominated by flooded forests, deforestation, and naturally non-forest vegetation.

54 ENVIRONMENTAL SCIENCES

High-precision Galaxy Clustering Predictions from Small-volume Hydrodynamical Simulations via Control Variates

Abstract Cosmological simulations of galaxy formation are an invaluable tool for understanding galaxy formation and its impact on cosmological parameter inference from large-scale structures. However, their high computational cost is a significant obstacle for running simulations that probe cosmological volumes comparable to those analyzed by contemporary large-scale structure experiments. In this work, we explore the possibility of obtaining high-precision galaxy clustering predictions from small-volume hydrodynamical simulations such as MillenniumTNG and FLAMINGO via control variates. In this approach, the hydrodynamical full-physics simulation is paired with a matched low-resolution gravity-only simulation. By learning the galaxy–halo connection from the hydrodynamical simulation and applying it to the gravity-only counterpart, one obtains a galaxy population that closely mimics the one in the more expensive simulation. One can then construct an estimator of galaxy clustering that combines the clustering amplitudes in the small-volume hydrodynamical and gravity-only simulations with clustering amplitudes in a large-volume gravity-only simulation. Depending on the galaxy sample, clustering statistic, and scale, this galaxy clustering estimator can have an effective volume of up to around 100 times the volume of the original hydrodynamical simulation in the nonlinear regime. With this approach, we can construct galaxy clustering predictions from existing simulations that are precise enough for mock analyses of next-generation large-scale structure surveys such as the Dark Energy Spectroscopic Instrument and the Legacy Survey of Space and Time.

Doytcheva, Alexandra (ORCID:0009000111254888)