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DOE OSTI2023

Machine learning from RANS and LES to inform coarse grid simulations

Nuclear system thermal hydraulic analysis has historically relied on computationally inexpensive 1D codes. However, such tools are unable to capture multiscale multidimensional effects in large nuclear reactor enclosures. On the other hand, simulations with higher fidelity can be too expensive for such purposes. One of the ways to reduce computational cost is to perform simulations on a coarse grid, which, unfortunately, introduces large discretization errors. In this paper, two high-to-low data-driven approaches are investigated: (1) a coarse grid turbulence model to predict eddy viscosity and (2) correction of errors in coarse grid velocity fields. The approaches aim to reduce grid- and turbulence model-induced errors in coarse grid Reynolds-averaged Navier–Stokes (RANS) simulations. Two sources of high-fidelity data, RANS and large eddy simulations (LES), are explored. To extract the eddy viscosity from the LES data, an inverse optimization problem is solved. However, the LES eddy viscosity is shown to be comparable to the RANS eddy viscosity in terms of error reduction. Therefore, the directly available RANS eddy viscosity was used to develop a coarse grid data-driven turbulence model. Additionally, error correction in velocity is used to reduce the remaining uncertainties and bring the results closer to reality. In conclusion, the performance of the frameworks is demonstrated for a scaled upper plenum of a gas-cooled reactor facility.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Holographic Quantum Simulation of Strongly Correlated Electron Systems

The project aimed to demonstrate a new holographic quantum simulation approach and co‐ designed quantum hardware to tackle three specific problems that fall within the broad umbrella of unraveling the physics of strongly correlated electron systems (SCES). These tasks were: (1) holographic preparation of ground‐ and thermal‐ states of correlated magnetic and electronic systems including quasi‐2d frustrated‐spin, Fermi‐Hubbard, and fractional quantum Hall (FQH) systems, (2) holographic‐simulation of long‐time out‐of‐equilibrium dynamics and (3) holographic analogs of embedding methods such as dynamical mean‐ field theory (DMFT) and density‐matrix embedding theory (DMET) to solve systems with complex structure or long‐range interactions. These tasks are prototypes for the kinds of material simulation problems of interest to BES, such as the simulation of multiferroic materials, perovskite photovoltaics and high‐temperature superconductors, that tax the capabilities of the most powerful classical supercomputers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

gdess: A framework for evaluating simulated atmospheric CO 2 in Earth System Models

Atmospheric carbon dioxide (CO 2 ) plays a key role in the global carbon cycle and global warming. Climate-carbon feedbacks are often studied and estimated using Earth System Models (ESMs), which couple together multiple model components—including the atmosphere, ocean, terrestrial biosphere, and cryosphere—to jointly simulate mass and energy exchanges within and between these components. Despite tremendous advances, model intercomparisons and benchmarking are aspects of ESMs that warrant further improvement (Fer et al., 2021; Smith et al., 2014). Such benchmarking is critical because comparing the value of state variables in these simulations against observed values provides evidence for appropriately refining model components; moreover, researchers can learn much about Earth system dynamics in the process (Randall et al., 2019). We introduce `gdess` (a.k.a., Greenhouse gas Diagnostics for Earth System Simulations), which parses observational datasets and ESM simulation output, combines them to be in a consistent structure, computes statistical metrics, and generates diagnostic visualizations. In its current incarnation, `gdess` facilitates evaluating a model's ability to reproduce observed temporal and spatial variations of atmospheric CO 2 . The diagnostics implemented modularly in `gdess` support more rapid assessment and improvement of model-simulated global CO 2 sources and sinks associated with land and ocean ecosystem processes. We intend for this set of automated diagnostics to form an extensible, open source framework for future comparisons of simulated and observed concentrations of various greenhouse gases across Earth system models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Control and Simulation of a Grid-Forming Inverter for Hybrid PV-Battery Plants in Power System Black Start

Power system restoration is an important part of system planning. Power utilities are required to maintain black start capable generators that can energize the transmission system and provide cranking power to non-blackstart capable generators. Traditionally, hydro and diesel units are used as black start capable generators. With the increased penetration of bulk size solar farms, inverter based generation can play an important role in faster and parallel black start thus ensuring system can be brought back into service without the conventional delays that can be expected with limited black start generators. Inverter-based photovoltaic (PV) power plants have advantages that are suitable for black start. This paper proposes the modeling, control, and simulation of a grid-forming inverter-based PV-battery power plant that can be used as a black start unit. The inverter control includes both primary and secondary control loops to imitate the control of a conventional synchronous machine. The proposed approach is verified using a test system modified from the IEEE 9-bus system in the time-domain electromagnetic transient simulation tool PSCAD. The simulation results shows voltage and frequency stability during a multi-step black-start and network energization process.

Nguyen, Quan H.↗

DOE OSTI2024

Assessing the Impact of Variable Air Volume Box Damper Stuck Faults Using a Building Automation System and Building Energy Simulation Model

The study examines the impact of variable air volume (VAV) damper stuck faults on the system operation, building indoor conditions, and reheating energy consumption. This study includes both experimental and simulation studies for five test scenarios, including a fault-free scenario. We implemented VAV damper stuck fault through the building automation system (BAS). Results show that a damper stuck in a high opening position (60% damper opening) results in supplying an excessive amount of cold air from the rooftop unit (RTU) to the conditioned zone, increasing reheating energy consumption. The results of this research can serve as a foundational resource for developing fault detection algorithms.

Jung, Sungkyun↗

DOE OSTI2022

Modeling Analog Tile-Based Accelerators Using SST

Analog computing has been widely proposed to improve the energy efficiency of multiple important workloads including neural network operations, and other linear algebra kernels. To properly evaluate analog computing and explore more complex workloads such as systems consisting of multiple analog data paths, system level simulations are required. Moreover, prior work on system architectures for analog computing often rely on custom simulators creating signficant additional design effort and complicating comparisons between different systems. To remedy these issues, this report describes the design and implementation of a flexible tile-based analog accelerator element for the Structural Simulation Toolkit (SST). The element focuses on heavily on the tile controller—an often neglected aspect of prior work—that is sufficiently versatile to simulate a wide range of different tile operations including neural network layers, signal processing kernels, and generic linear algebra operations without major constraints. The tile model also interoperates with existing SST memory and network models to reduce the overall development load and enable future simulation of heterogeneous systems with both conventional digital logic and analog compute tiles. Finally, both the tile and array models are designed to easily support future extensions as new analog operations and applications that can benefit from analog computing are developed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Hybrid EMT-TS Simulation Strategies to Study High Bandwidth MMC-Based HVdc Systems

Modular multilevel converters (MMCs) are widely used in the design of modern high-voltage direct current (HVdc) transmission system. High-fidelity dynamic models of MMCs-based HVdc system require small simulation time step and can be accurately modeled in electro-magnetic transient (EMT) simulation programs. The EMT program exhibits slow simulation speed and limitation on the size of the model and brings certain challenges to test the high-fidelity HVdc model in system-level simulations. This paper presents the design and implementation of a hybrid simulation framework, which enables the co-simulation of the EMT model of Atlanta-Orlando HVdc line and the transient stability (TS) model of the entire Eastern Interconnection system. This paper also introduces the implementation of two high-fidelity HVdc line models simulated at different time steps and discusses a dedicated method for sizing the buffer areas on both sides of the HVdc line. The simulation results of the two HVdc models with different sizes of buffer areas are presented and compared.

Liu, Yuan↗

DOE OSTI2025

Automation for Grid Interconnected Laboratory Emulation

As computational capabilities improve, digital twins are becoming vital for evaluating equipment realistically in laboratories. This paper outlines a digital twin architecture for the power grid, employing electromagnetic transient (EMT) simulation alongside real-time simulation of power hardware and hierarchical control systems. EMT simulation occurs on a high-performance computing server for scalability. Additionally, the paper describes a workflow and real-time data streaming software facilitating connectivity among EMT simulation, hierarchical control systems, and power hardware. This software enables automated equipment connectivity in the laboratory for realistic evaluations, aiding in identifying necessary upgrades for both equipment control systems and the power grid.

Marthi, Phani Ratna Vanamali [ORNL] (ORCID:0000000↗

DOE OSTI2022

Relative Controls of Vapor Pressure Deficit and Soil Water Stress on Canopy Conductance in Global Simulations by an Earth System Model

Climate change impacts drought and vapor pressure deficit (VPD) that critically influence land-atmosphere water vapor and CO 2 exchange. There is a lack of model-based global evaluation of the relative roles of the two types of water stresses in limiting canopy conductance (G c ). Using the Energy Exascale Earth System Model (E3SM), we conducted four land-atmosphere coupled simulations for the historical period with and without a plant hydraulics scheme (PHS) and under present-day and quadrupling of CO 2 concentrations. By fitting an empirical model of G c to the E3SM simulations, we evaluated the sensitivity of G c to water stresses caused by VPD and soil water (SW) in the growing season. The empirical model is based on a multiplicative algorithm that adjusts G c according to VPD, soil water saturation, and their interaction. Our results show positive trends of VPD over land during the historical period, with large differences between simulations with and without PHS. Despite the differences, a majority of land pixels that experience both SW and VPD stresses are in semi-arid and tropical savanna ecosystems. G c is more sensitive to VPD than SW in less than 20% of land pixels where the empirical model provides a good fit for the simulated G c . Ignoring SW and VPD interaction may underestimate the relative role of VPD on G c by as much as 28%. Including PHS accentuates SW stress limitation on G c by simulating wetter soil and higher ET that lower VPD. Elevated CO 2 reduces G c by increasing water use efficiency and ameliorates SW stress on G c .

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

Accurate Force Fields (FFs) are essential for Molecular Dynamics (MD) simulations of the dynamics of realistic materials in terms of atomic-level interactions. The FF parameters of short-range valence interactions can be derived through Quantum Mechanical (QM) calculations on model systems practical for QM (<300 atoms). Similarly, the dynamic electrostatic interactions can be described with methods such as QEq or PQEq that allow charges and polarization to adjust dynamically. However, accurately extracting long-range van der Waals (vdW) interactions from QM calculations poses challenges due to the absence of a definitive method to distinguish between the different energetic components of electrostatics, polarization, vdW, hydrogen bonding, and valence interactions. To do this we use the Perdew–Burke–Ernzerhof flavor of Density Functional Theory, including empirical D3 vdW corrections, to predict the Equation of State for each element (keeping any covalent bonds fixed), from which we obtain the two-body vdW nonbond potential. Here, we extend these calculations to include non-bonded parameters for the N and O columns of the periodic table so that we now describe columns 15 (N), 16 (O), 17 (F), and 18 (Ne) of the periodic table. For these 20 elements, we find that the two-body vdW potentials can all be mapped to a single universal two-body curve, with just three scaling parameters: Re, De, and L. We refer to this as the Universal NonBond (UNB) potential. We expect this to be useful for new MD simulations and a helpful starting point to obtain UNB parameters for the remainder of the periodic table.

Chemistry↗

DOE OSTI2020

Probability Density Function Control for Stochastic Nonlinear Systems using Monte Carlo Simulation

This paper presents a fast implementation framework of output probability density function (PDF) control for a class of stochastic nonlinear systems which are subjected to non-Gaussian noises. The statistical properties of the system outputs can be adjusted by shaping the dynamic output probability density function to track the reference stochastic distribution. However, the dynamic probability density function evolution is very difficult to obtain analytically even if the system model and the stochastic distributions of the noises are known. Motivated by Monte Carlo simulation, the dynamic probability density function can be estimated by sampling data which forms the contribution of this paper. In particular, the sampling points are generated following the stochastic distribution of the noise for each instant. These points go through the system would generate the histogram for system outputs, then the dynamic model can be established based on the dynamic histogram which reflects the randomness and the nonlinear dynamics of the investigated system. Based on the established model, the output probability density function tracking can be achieved and the simulation results and discussions show the effectiveness and benefits of the presented framework.

Zhang, Qichun↗

DOE OSTI2020

Multi-Timescale Integrated Dynamic and Scheduling Model (MIDAS-Solar)

Solar photovoltaic (PV) installations have experienced unprecedented growth in the United States. PV will become not only an energy producer but also a necessary provider of ancillary services at multiple timescales. Conventional methods to simulate power system operations - such as long-term production simulation (which typically considers schedules from hours to minutes by using an optimization framework) and short-term transient studies (which simulate dynamics from seconds to sub-seconds using state variables and differential equations) are not sufficient for studying the multiple-timescale variation of solar generation and its impact on system reliability. Long-term system economics and short-term system dynamics are highly coupled, particularly when the penetration level of renewable generation is extremely high, because the uncertainty and variability of solar generation will impact both power systems steady-state and dynamic performance. This project helps meet and exceed the Solar Energy Technologies Office goal of systems integration by directly addressing this stability and reliability challenge for electric grid planning and operation. This will be accomplished by developing temporally comprehensive, closed-loop simulation models that seamlessly simulate power systems operations from economic scheduling (day-ahead to hours) to dynamic response analysis (seconds to sub-seconds). Both a multi-timescale grid model and an integrated PV model will be developed in this project to accurately study the impacts of PV variability and uncertainty on system reliability at multiple timescales. Using quasi-dynamic simulation methods and data-driven security assessment (DSA) criteria will allow the dynamic characteristics of PV to be fed forward into longer-timescale scheduling models for a complete understanding of the effect of short-term PV dynamics on bulk systems operations (e.g., reserve scheduling and deployment). Upon completion of the proposed model, this project will help operators accurately assess system reliability by deploying energy and reserve scheduling under critical contingency conditions and studying interactions among all types of essential reliability services provided by modern PV power plants.

14 SOLAR ENERGY↗

DOE OSTI2022

Multiscale simulation of integrated energy system and electricity market interactions

Accelerating the deep decarbonization of the world's electric grids requires the coordination of complex energy systems and infrastructures across timescales from seconds to decades. Here, we present a new multiscale simulation framework that integrates process- and grid-centric modeling paradigms to better design, operate, and control integrated energy systems (IESs), which combine multiple technologies, in wholesale energy markets. Traditionally, IESs are analyzed with a process-centric paradigm such as levelized cost of electricity (LCOE) or annualized net revenue, ignoring important interactions with electricity markets. This framework explicitly models the complex interactions between an IES's bidding, scheduling, and control decisions and the energy market's clearing and settlement processes, while incorporating operational uncertainties. Through two case studies, we show the importance of understanding and quantifying complex resource-grid interactions. In case study 1, we demonstrate that optimized bidding from one resource shifts the profit distribution for all energy systems in the market. This result suggests new and more flexible IES technologies can disrupt the economics of all market participants, possibly leading to accelerated retirements of less flexible resources. Interestingly, the optimized bidding has little impact on grid-level aggregate statistics, such as total generation costs and renewable penetration rate. While aggregate modeling strategies may remain valid under some IES adoption scenarios for analysis focused on regional outcomes, direct comparisons of IES technologies at specific locations without considering these interactions may lead to misleading or incorrect conclusions. In case study 2, we consider the design and flexible operation of IESs that hybridize conventional generators with energy storage. Through a sensitivity analysis, we find that as the size of the storage system increases, the total number of start-ups for coal- and natural gas-based IESs reduced by 25% and 33.6%, and the total thermal generator ramping (i.e., mileage) reduced by 86.5% and 62.5%, respectively. This shows the primary benefit of storage may not be reduced operational costs (which do not change significantly) but fewer start-ups and less ramping, which may greatly simplify the design, operation, and control of carbon capture systems. The new modeling and optimization capabilities from this work enable the coupling of rigorous, dynamic process models with grid-level production cost models to quantitatively identify the nuanced interdependencies across these vast timescales that must be addressed to realize clean, safe, and secure energy production. Moreover, the proposed general multiscale simulation framework is applicable to all IES technologies and can be easily extended to consider other energy carriers (e.g., hydrogen, ammonia) and energy infrastructures (e.g., natural gas pipelines).

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

EMT and Phasor-Domain Co-simulation of a Low Frequency AC Transmission System for Offshore Wind Integration

This work investigates system level interactions of multi-terminal low frequency high-voltage alternating current (LF-HVac) system using back-to back converters and grid-level 60 Hz system. A co-simulation framework by integrating high- fidelity dynamic model of multi-terminal LF-HVac system in electromagnetic transient (EMT) simulation platform and phasor model of IEEE 39 bus system in transient-stability (phasor) program. The co-simulation framework for multi-terminal LF- HVac system with offshore wind integrated in a bulk power system is developed successfully and its steady state and dynamic operation is demonstrated and compared with EMT simulation. The co-simulation results show accurate representation of the dynamic responses with reduced computation burden and time compared to EMT platform.

low-frequency transmission, co-simulation, electro↗

DOE OSTI2025

The Method of Finite Averages

The Method of Finite Averages (MoFA) is a rigorous multiscale modeling methodology for efficiently modeling multi-physical phenomena in heterogeneous porous media. The code developed in this project aims to perform the numerical calculations required to formulate, implement, and verify MoFA models for Earth and Energy systems (i.e., model verification refers to performing fully-resolved simulations of the systems and comparing their results to those of the models). In general, MoFA transforms partial differential equations (PDEs) describing the fine-scale physics of a system into coupled ordinary differential equations (ODEs)---in time---that describe the coarse-scale---or "average"---physical behaviors of the system. This transformation significantly expedites system simulation, as the coarse-scale ODEs involve vastly fewer degrees of freedom than the fine-scale PDEs. The code developed under this project will allow users to 1.) generate system geometries and numerical meshes, 2.) solve the PDE and ODE systems required for MoFA model formulation and implementation, 3.) solve the PDE systems required to obtain fully-resolved simulation results for model verification, and 4.) compare and plot results (e.g., the model and fully-resolved simulation solutions, the error between the solutions, etc.).

Pietrzyk, KyleM [Lawrence Livermore National Labor↗

DOE OSTI2023

Multi-Timescale Integrated Dynamics and Scheduling for Solar (MIDAS-Solar) (Final Technical Report)

Solar photovoltaic (PV) installations have experienced unprecedented growth in the United States. PV will become not only an energy producer but also a necessary provider of ancillary services at multiple timescales. Conventional methods to simulate power systems operations - such as long-term production simulation (which typically considers schedules from hours to minutes by using an optimization framework) and short-term transient studies (which simulate dynamics from seconds to sub-seconds using state variables and differential equations) - are not sufficient for studying the multiple-timescale variation of solar generation and its impact on system reliability. Long-term system economics and short-term system dynamics are highly coupled, particularly when the penetration level of renewable generation is extremely high, because the uncertainty and variability of solar generation will impact both power system steady-state and dynamic performance. This project helps meet and exceed the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Office goal of systems integration by directly addressing this stability and reliability challenge for power grid planning and operation. We have developed a temporally comprehensive, closed-loop simulation model, named Multi-timescale Integrated Dynamics and Scheduling (MIDAS), that seamlessly simulates power system operations from economic scheduling (day-ahead to hours) to dynamic response analysis (seconds to sub-seconds). For schedules with very high levels of inverter-based resources (IBRs), up to and including 100%, the stability of grid controls has been evaluated through electromagnetic transient (EMT) simulations and power-hardware-in-the-loop (PHIL) simulations of key transient events at key schedule points. Specifically, MIDAS provides: 1) a closed-loop simulation framework for simulating timescales from economic scheduling to dynamic stability analysis; 2) machine learning-based stability assessment; 3) EMT modeling and analysis for large-scale power systems; 4) MIDAS PHIL test bed. We worked with Hawaii Electric Companies to apply the MIDAS study framework to a Maui grid study. The entire island's transmission system was modeled in detail - from a yearly scheduling model, to a second-level frequency dynamic model, down to a sub-second-scale EMT model to address critical stability issues. The project demonstrated how MIDAS can help system planners and operators assess system reliability and stability while the power grid is marching toward a high-renewable, high-IBR future. In this Maui grid study, we found that 100% instantaneous IBR operation is achievable in EMT simulation and PHIL testing, and grid planners and operators might need new analysis/simulation tools to assess grid reliability and stability in the scheduling stage. MIDAS will bring Maui and other systems closer to 100% clean and stable energy futures. (In this study, we examined transient stability. Other topics necessary for 100% IBR operation, such as protection and resource adequacy, were not examined.)

100% Renewables↗

DOE OSTI2021

Impact of a New Cloud Microphysics Parameterization on the Simulations of Mesoscale Convective Systems in E3SM

Abstract Mesoscale convective systems (MCSs) are one of the most climatically significant forms of convection because of their large role in water and energy cycles. The mesoscale features associated with MCS are difficult to represent in climate models because the relevant dynamics and physics are absent or poorly represented with coarse model resolution (∼100 km). Using a regionally refined model (RRM) with 0.25° grid spacing embedded in the Energy Exascale Earth System Model (E3SM), we explore the impact of cloud microphysics parameterizations on the simulation of precipitation, particularly MCS precipitation over the contiguous United States. The Predicted Particle Properties (P3) cloud microphysics scheme has been modified and implemented into E3SM to overcome the limitations of the default Morrison and Gettelman (MG2) scheme in which rimed precipitating ice particles (graupel/hail) are absent and frozen particles are artificially partitioned into cloud ice and snow. We show that P3 improves the simulation of precipitation statistics including frequency distribution compared with MG2 with a limited effect on the diurnal cycle. P3 predicts higher hourly rain rates, resulting in 20% more MCSs and a higher total MCS precipitation (4.4%) compared to MG2, agreeing better with observations. The improvements with P3 mainly result from improved representations of ice microphysics, which not only produces higher rain rates through melting but also leads to a stronger large‐scale ascending motion by releasing more latent heating. This study suggests that improving microphysics parameterization is important for simulating MCS precipitation as future climate model resolutions continue to increase.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

SCALE Input and Result Files Supporting SCALE Inventory and Reactivity Analysis of the gFHR

This dataset contains input and result files of computational simulations with the SCALE code system. The simulations cover radionuclide inventory and reactivity analyses of a fluoride salt-cooled high temperature pebble-bed reactor (PB-FHR), specifically the generic FHR benchmark. Users wanting to reproduce results from this dataset are required to obtain a license to the SCALE code system for which details on the distribution can be found here: https://www.ornl.gov/scale/releases

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗