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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Integrated Transmission and Distribution Co-Simulation Platform for Demonstration of Bulk Grid Services Using Distributed Energy Resources

In September 2020, the Federal Energy Regulatory Commission (FERC) released Order 2222, which opens wholesale markets to small-capacity distributed energy resources (DERs), recognizing their potential in improving operational efficiency by providing bulk grid services. Therefore, a co-simulation capability that can connect transmission and distribution (T&D) simulations and evaluate the impacts of DER provision of bulk grid services is needed. In this paper, we present a new integrated T&D co-simulation platform that incorporates T&D system simulators, DER aggregator/group strategies, and a co-simulation coordinator. Industry-standard communication protocols are employed to mimic real-world conditions. Secondary frequency regulation is selected as the representative bulk grid service, and we simulate the responses of DERs to the frequency regulation signals. The simulation results for a solar-rich distribution feeder in Colorado, USA, demonstrate how the T&D co-simulation setup is used to evaluate the contributions of DERs to minimize the bulk grid frequency deviation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Highly Resolved Reference Projections of Building Energy Use for the Contiguous United States: Building Sector Energy Baselines, Projection Methods, and Results

This report describes one methodology of projecting energy consumption of the US residential and commercial building sectors using NREL's ResStock™ and ComStock™ as well as growth rates derived from EIA's Annual Energy Outlook (AEO). The impetus for this work is to provide an intermediate method for compiling demand-side sectoral energy projections that is suitable for grid-scale analysis, such as NREL's Standard Scenarios. ResStock and ComStock are physics-based and statistically representative building stock models of the US residential and commercial sector, respectively. Using the 2012 actual meteorological year (AMY) weather data, the sectoral energy baselines are simulated and then segmented along key dimensions (e.g., geography, dwelling/building type). The segmented results are then scaled using the corresponding annual growth rates derived from the 2021 AEO reference case to produce energy projections out to 2050. The compiled result is a demand-side grid model (dsgrid) data set suitable for use in NREL's large-scale grid models, such as the Regional Energy Deployment System (ReEDS). This simple projection method does not endogenously represent how the building stock could evolve through time. Most notably, it does not reflect large-scale electrification, for example, the conversion of space heating, water heating, clothes drying, and cooking from primary fossil fuels to electricity, as this is not part of AEO's reference case assumptions. Nonetheless this approach is more resolved and potentially extensible compared to the current method used by Standard Scenarios's reference case, which augments a sector's total load based on a single growth rate from AEO.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Large-Eddy Simulation of a wind turbine using a Filtered Actuator Line Model

When dealing with multirotor devices such as quadcopters or wind farms, the cost of blade-resolved large-eddy simulation (LES) becomes prohibitive. Combining LES with a family of lower-fidelity models, called actuator line models (ALMs), has grown in popularity in the past decade. ALM replaces full blade resolution with an array of actuator points or lines parameterized by aerodynamic lift/drag polar plots along the blades. Body forces computed based on these actuator points are then projected onto the LES flow mesh, mimicking the effect of rotating blades on the flow. However, the optimal projection radius and the associated LES grid size is often too restrictive for multirotor simulations. Recently, a new tip-correction-based filtered ALM (F-ALM) was proposed by Martinez-Tossas and Meneveau (2019), which allows coarser-than-optimal grids by avoiding the associated overprediction of thrust. In this work, F-ALM is implemented into a high-order, in-house LES code to simulate National Renewable Energy Laboratory Phase VI wind turbine. It is then followed by a comparison between the baseline ALM and the newly implemented F-ALM in terms of instantaneous and time-averaged flow fields and blade loads, revealing the advantages of F-ALM in preventing the overprediction of power on coarse grids. Finally, this encourages accurate and affordable simulations of multirotor devices in the future.

17 WIND ENERGY↗
DOE OSTI2022

Thermal Modeling and Simulation of the Packed-bed Thermal Energy Storage Combined with INL Thermal Energy Distribution System

Dynamic Energy Transport and Integration Lab (DETAIL) at Idaho National Laboratory is to support experimental demonstration and validation research on Nuclear-Renewable Hybrid Energy System [1]. The Thermal Energy Distribution System (TEDS) is a thermal-hydraulic flow loop in DETAIL with its own dedicated control system to support the integration of co-located multiple experimental systems, where a packed-bed thermal energy storage (TES) is installed as a thermal buffer and storage unit. Among various TES options, the packed-bed TES is adopted in TEDS because it offers a low-cost single-tank thermal storage option compared to the traditional two-tank TES. However, since the TES tank is filled with granular fillers having different thermophysical properties from those of TES tank wall, there is a potential thermo-mechanical issue to be carefully addressed like thermal ratcheting which may pose a significant design concern for the packed-bed TES tank. Thermal ratcheting is a thermomechanical process caused by the repeated rearrangement of granular filler inside a TES tank during continuous thermal cycling operation of the packed-bed TES system. If the thermally induced stress exceeds the yield strength of a TES tank wall, catastrophic consequences may happen like rupture of the TES tank. Thus, it is important to understand the phenomenon to ensure the robust operation of the packed-bed TES tank. Given that thermal ratcheting is caused by complex interaction of thermal transport in the porous bed and solid mechanics, the accurate prediction of transient thermal behavior of the packed-bed TES tank, which is the focus of this paper, is critical to the reliable thermal ratcheting analysis. This paper discusses the numerical modeling, simulation, and validation studies that are ongoing at INL to investigate the transient thermal behavior of the packed-bed TES. Of particular concern is the transient thermal process occurring in the packed-bed TES unit that is operated in conjunction with the INL TEDS. The main goal of this research is three-fold: (i) provide preliminary insights into the transient thermal behavior of the TEDS TES tank, (ii) support the thermal measurement and validation plan for TEDS experiment, and (iii) provide transient thermal boundary conditions to support the reliable thermal ratcheting analysis of the TEDS TES tank. For the transient thermal modeling and analysis, a CFD model was developed, and the validity of the modeling approach was examined via comparing the numerical simulation results with the experimental data obtained from various design characteristics of packed-bed TES tanks. Then, the present modeling method was applied for the transient thermal analysis of the TEDS TES tank, and the results are discussed along with the potential improvement of data acquisition strategy for the future TEDS experiments for more precise validation study.

25 ENERGY STORAGE↗
DOE OSTI2022

SNIa Cosmology Analysis Results from Simulated LSST Images: From Difference Imaging to Constraints on Dark Energy

Abstract The Vera Rubin Observatory Legacy Survey of Space and Time (LSST) is expected to process ∼10 6 transient detections per night. For precision measurements of cosmological parameters and rates, it is critical to understand the detection efficiency, magnitude limits, artifact contamination levels, and biases in the selection and photometry. Here we rigorously test the LSST Difference Image Analysis (DIA) pipeline using simulated images from the Rubin Observatory LSST Dark Energy Science Collaboration Data Challenge (DC2) simulation for the Wide-Fast-Deep survey area. DC2 is the first large-scale (300 deg 2 ) image simulation of a transient survey that includes realistic cadence, variable observing conditions, and CCD image artifacts. We analyze ∼15 deg 2 of DC2 over a 5 yr time span in which artificial point sources from Type Ia supernova (SNIa) light curves have been overlaid onto the images. The magnitude limits per filter are u = 23.66 mag, g = 24.69 mag, r = 24.06 mag, i = 23.45 mag, z = 22.54 mag, and y = 21.62 mag. The artifact contamination levels are ∼90% of all detections, corresponding to ∼1000 artifacts deg –2 in g band, and falling to 300 deg –2 in y band. The photometry has biases <1% for magnitudes 19.5 < m < 23. Our DIA performance on simulated images is similar to that of the Dark Energy Survey difference-imaging pipeline on real images. We also characterize DC2 image properties to produce catalog-level simulations needed for distance bias corrections. We find good agreement between DC2 data and simulations for distributions of signal-to-noise ratio, redshift, and fitted light-curve properties. Applying a realistic SNIa cosmology analysis for redshifts z < 1, we recover the input cosmology parameters to within statistical uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions

We prove that, within the class of pair potential Hamiltonians, the excess entropy is a universal, temperature-independent functional of the density and pair correlation function. This result extends Henderson’s theorem, which states that the free energy is a temperature dependent functional of the density and pair correlation. The stationarity and concavity of the excess entropy functional are discussed and related to the Gibbs–Bugoliubov inequality and to the free energy. We apply the Kirkwood approximation, which is commonly used for fluids, to both fluids and solids. Approximate excess entropy functionals are developed and compared to results from thermodynamic integration. The pair functional approach gives the absolute entropy and free energy based on simulation output at a single temperature without thermodynamic integration. We argue that a functional of the type, which is strictly applicable to pair potentials, is also suitable for first principles calculation of free energies from Born–Oppenheimer molecular dynamics performed at a single temperature. In conclusion, this advancement has the potential to reduce the evaluation the free energy to a simple modification to any procedure that evaluates the energy and the pair correlation function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Evaluating integrated surface/subsurface permafrost thermal hydrology models in ATS (v0.88) against observations from a polygonal tundra site

Numerical simulations are essential tools for understanding the complex hydrologic response of Arctic regions to a warming climate. However, strong coupling among thermal and hydrological processes on the surface and in the subsurface and the significant role that subtle variations in surface topography have in regulating flow direction and surface storage lead to significant uncertainties. Careful model evaluation against field observations is thus important to build confidence.We evaluate the integrated surface/subsurface permafrost thermal hydrology models in the Advanced Terrestrial Simulator (ATS) against field observations from polygonal tundra at the Barrow Environmental Observatory. ATS couples a multiphase, 3D representation of subsurface thermal hydrology with representations of overland nonisothermal flows, snow processes, and surface energy balance. We simulated thermal hydrology of a 3D ice-wedge polygon with geometry that is abstracted but broadly consistent with the surface microtopography at our study site. The simulations were forced by meteorological data and observed water table elevations in ice-wedge polygon troughs. With limited calibration of parameters appearing in the soil evaporation model, the 3-year simulations agreed reasonably well with snow depth, summer water table elevations in the polygon center, and high-frequency soil temperature measurements at several depths in the trough, rim, and center of the polygon. Upscaled evaporation is in good agreement with flux tower observations. The simulations were found to be sensitive to parameters in the bare soil evaporation model, snowpack, and the lateral saturated hydraulic conductivity.Timing of fall freeze-up was found to be sensitive to initial snow density, illustrating the importance of including snow aging effects. The study provides new support for an emerging class of integrated surface/subsurface permafrost simulators.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional

For orbital-free ab initio molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free energy. This is achieved by systematic finite-temperature extension of our recent LKT ground state non-interacting kinetic energy GGA functional (Phys. Rev. B 98, 041111(R) (2018)). We test the performance of the new functional first via static lattice calculations on crystalline aluminum and silicon. Then we compare deuterium equation of state results against both path-integral Monte Carlo and conventional (orbital-dependent) Kohn-Sham results. The new functional, denoted LKTF, outperforms the previous best semi-local free energy functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), and provides modestly faster simulations. Finally, we discuss subtleties of identification of kinetic and entropic contributions to non-interacting free-energy functionals obtained by extension from ground state orbital-free kinetic energy functionals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

GEANT4 parameter tuning using Professor

The GEANT4 toolkit is used extensively in high energy physics to simulate the passage of particles through matter and to predict effects such as detector efficiencies and smearing. GEANT4 uses many underlying models to predict particle interaction kinematics, and uncertainty in these models leads to uncertainty in high energy physics measurements. The GEANT4 collaboration recently made free parameters in some models accessible through partnership with GEANT4 developers. We present a study of the impact of varying parameters in three GEANT4 hadronic physics models on agreement with thin target datasets and describe fits to these datasets using the Professor model tuning framework [1]. We find that varying parameters produces substantially better agreement with some datasets, but that more degrees of freedom are required for full agreement. This work is a first step towards a common framework for propagating uncertainties in GEANT4 models to high energy physics measurements, and we outline future work required to complete that goal.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Integrated simulation of U-10Mo monolithic fuel swelling behavior

Here, a separate computational branch has been implemented within the DART (Dispersion Analysis Research Tool) computational code to simulate the swelling behavior of U-10Mo monolithic fuel under the operating conditions of high-power research and test reactors (RTRs). The monolithic branch of the DART code implements a mechanistic rate-theory-based fission-gas-behavior model for the calculation of fission gas swelling, as well as a suite of thermal, physical, and mechanical models to take into account various processes occurring in RTR fuels during irradiation. In order to accurately simulate and eventually predict U-10Mo monolithic fuel irradiation behavior, the code uses materials properties calculated with lower length-scale computational methods, such as gas atom diffusivity and U-Mo surface energy from atomic simulations and grain-morphology-specific recrystallization kinetics (recrystallized fuel volume fractions vs. fission density) predicted using the phase-field method. The remainder of fission gas behavior parameters used in the model were calibrated with measured intergranular bubble size distributions. With this integrated simulation approach, the swelling behavior of U-10Mo monolithic fuel was simulated for various initial grain sizes at different operating conditions and compared with measured data. Furthermore, because limited experimental data exist for parameter calibration detailed sensitivity studies for the important parameters used in the fission gas behavior model were performed in order to examine their impact on both intergranular gas bubble morphology at low fission density, and on total porosity at high fission density.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

The Effect Of Ionization Variance On Nuclear-recoil Dark Matter Searches

Direct detection dark matter experiments are increasingly interested in the low-mass dark matter parameter space, but zero-background low-mass searches require event separation between the electron and nuclear recoil bands, which requires a proper understanding of detector energy reconstruction. Previous simulations have shown that we do not entirely understand the ionization efficiency (yield) for electron and nuclear recoils, as the assumption that the distribution for the yield is normally distributed for a true recoil energy is violated. Since the yield distribution may directly affect dark matter low-mass limits, it is crucial we understand how the yield is distributed. A component to understanding the yield distribution is the variance in the number of electron-hole pairs produced or ionization variance. This effect has been studied relatively infrequently as experiments have been interested in large energy deposits (10 - 100 keV) and could accurately separate electron and nuclear recoil events. For electron recoils, the ionization variance is described by a “Fano” factor. For nuclear recoils the effect can be parameterized by an “effective” Fano factor, which has similar definition but a different physical origin. The nuclear recoil “effective” Fano factor is shown to be much larger than the electron-recoil version above around 10 keV deposited energy.

Matheny, Mitchell Douglas↗
DOE OSTI2026

NLR Core Modeling & Decision Support Capabilities: FASTSim, RouteE, T3CO & OpenPATH

This project is part of the program area to develop and improve core capabilities for the Energy-Efficient Mobility Systems (EEMS) program that enable research, development and deployment of advanced mobility solutions and enhance the EEMS Program's ability to address system-level transportation challenges. Advancements to the Future Automotive Systems Technology Simulator (FASTSim), Route Energy Prediction Model (RouteE), Transportation Technology Total Cost of Ownership (T3CO) and Open Platform for Agile Trip Heuristics (OpenPATH) core capabilities under this project supports the overall EEMS Program goals to effectively evaluate energy and mobility impacts of future transportation technologies and services, and to identify the most promising pathways to reduce transportation costs and environmental harms, and to improve mobility access. This presentation was prepared for the 2026 Annual Merit Review of this project.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗
DOE OSTI2025

Scalable quantum simulations of scattering in scalar field theory on 120 qubits

Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory has been shown to be bounded-error quantum polynomial time (BQP) complete, making it a representative problem for which quantum computation is efficient. As a step toward large-scale quantum simulations of collision processes, scattering of wave packets in one-dimensional scalar field theory is simulated using 120 qubits of IBM’s Heron superconducting quantum computer ibm_fez. Variational circuits compressing vacuum preparation, wave packet initialization, and time evolution are determined using classical resources. By leveraging physical properties of states in the theory, such as symmetries and locality, the variational quantum algorithm constructs scalable circuits that can be used to simulate arbitrarily large system sizes. A new strategy is introduced to mitigate errors in quantum simulations, which enables the extraction of meaningful results from circuits with up to 4924 two-qubit gates and two-qubit gate depths of 103. The effect of interactions is clearly seen, and is found to be in agreement with classical matrix product state simulations. Finally, the developments that will be necessary to simulate high-energy inelastic collisions on a quantum computer are discussed.

quantum circuits↗
DOE OSTI2022

The Virtual Test Bed (VTB) repository: a library of multiphysics reference reactor models using NEAMS tools

With the next generation of nuclear reactors under development, modeling and simulation (MS) tools are being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in order to support their design, licensing, and future operation. Mirroring the physical test beds currently under construction (i.e., EBR-II and ZPPR), the Virtual Test Bed (VTB) was launched by the National Reactor Innovation Center (NRIC) in collaboration with NEAMS to support the advanced reactor community. This collaborative effort, which involves multiple teams at both Idaho National Laboratory and Argonne National Laboratory aims to use NEAMS tools to model a wide range of reactor designs. Those models are automatically tested to ensure their continued functionality as the tools are further developed. Examples are extensively documented, each acting as a tutorial for applying the relevant NEAMS tools to that reactor design. Currently, five advanced reactor types (with a total of eight specific design variants) are simulated by a variety of different models. These models range from steady-state, core multiphysics simulations to integrated plant analysis during loss-of flow transients. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Meshing, Language Server Protocol, and other User-Oriented MOOSE Framework Improvements to Enhance Reactor Analysis Capabilities and Workflows

The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) framework underpins most of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) physics applications and coupling methods. Users interact with MOOSE in multiple ways to enable the construction of complex multiphysics models, including but not limited to compilation, input creation and syntax validation, meshing, solving the physics problem via MOOSE-based solvers and coupling, and output inspection. In FY23, numerous enhancements have been made to MOOSE to enhance the user experience. Reactor-oriented meshing capabilities in MOOSE have been expanded, an online tutorial was created and hosted on the MOOSE site, and a hands-on workshop was held for more than 100 users. The Language Server Protocol (LSP) capability has been implemented in MOOSE to better communicate correct syntax to the NEAMS Workbench user interface which is commonly used to validate input and submit jobs by users. Finally, several other user-facing improvements were made including the implementation of improved screen output and logging control, enhancements to the initial condition system, and enhancements of the MultiApp system commonly used for coupling. Collectively, these enhancements were driven by user needs and directly improve user ability to construct complex multiphysics models for nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Bubble Mass Transport Measurement in the Large-Scale Test Loops at Oak Ridge National Laboratory

Molten salts are complex fluids that incorporate multi-phase behavior depending on the chemistry and the physical properties of the entrained components. These components include the carrier salt, the actinide fuel, and fission, activation, and corrosion products, the concentrations of which depends on the burnup history of the salt. Radionuclide transport from the salt into the cover gas / off-gas system depends on volatility as predicted by thermochemistry, but data from the Molten Salt Reactor Experiment (MSRE) conducted in the late 1960s suggest that bubble formation and transport are also important. Anomalously high fractions of noble metals were found in the off-gas system and were attributed to transportation with parent salt aerosols and their association with rising noble gas bubbles. The prediction of such phenomena requires coupled neutronic, thermal hydraulic, and chemical equilibrium calculations, the framework of which is being developed within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program supported by the US Department of Energy (DOE) Office of Nuclear Energy (NE). However, separate effects tests and models of experiments using tools such as SAM and Thermochimica can guide model developers through important processes. Conversely, model development guides the choice of experiments and systems to provide data that are relevant for validation. This report describes several experiments that tracked gas transport in molten salts, ranging from small-scale systems to large-scale loops. Gas transportation in a molten salt, LiCl-KCl, has been studied using the shadowgraph technique. Sensors such as residual gas analysis, Raman spectroscopy, and laser-induced breakdown spectroscopy have been tested for off-gas measurements. These data were used to interpret how the gases move through the upstream salt / cover gas and the interface between them. Differential pressure measurements were able to detect individual gas bubbles as they popped at the liquid–gas interface. Salt aerosols were collected on a cascade impactor. Their formation was also observed directly via the shadowgraph method, and most of these aerosols were launched ballistically into the cover gas. Fine mists could also be observed. Convection currents through the salt were visualized and can be used to calculate the thermophysical properties of the salt itself. The apparatuses described in this report and in a previous work (McFarlane et al. 2023) have been commissioned and are available for use in making further measurements of salt/surrogate fission product behavior. Novel approaches using neutron imaging are planned for the study of fluoride salts, which cannot be contained in quartz, so shadowgraph visualization is not available. Bubble transport in convective flow and in a slow-moving salt column are planned. The mobile laser-induced breakdown spectroscopy (LIBS) system is available for several applications, including iodine capture in a molten hydroxide scrubber, H2 transport though molten salts to complement Raman analysis, and online tracking of salt aerosol generation, transport, and deposition. This report summarizes the findings from FY24 and the plans for FY25. The work completes milestone M2AT-24OR0702013 of the DOE-NE Advanced Reactor Technology, Molten Salt Reactor Campaign, DOE-NE-5.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗