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DOE OSTI2020

Xyce Case Study

With the elimination of underground nuclear testing and declining defense budgets, science-based stockpile stewardship requires increased reliance on high performance modeling and simulation of weapon systems. Today's weapon systems are comprised of various electrical components and systems. As a result, there is a need for tools that will allow the use of massively parallel modeling and simulation techniques on high performance computers in existing and future weapons' electrical systems models. The Xyce Parallel Electronic Simulator is a SPICE (Simulation Program with Integrated Circuit Emphasis)- compatible circuit simulator designed to run on large-scale parallel computing platforms, though it can also execute efficiently on a variety of architectures including single processor workstations. As a mature platform for large-scale parallel circuit simulation, Xyce supports standard capabilities available in commercial simulators, in addition to various devices and models specific to Sandia's needs. Specifically, Xyce aids in the design and verification of electrical and electronic circuits and systems prior to weapons' manufacturing and deployment.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2020

Xyce Case Study

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2025

Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures

It is essential that mesoscopic simulations of reactive systems reproduce the correct statistical distributions at thermodynamic equilibrium. By considering a compressible fluctuating hydrodynamics (FHD) simulation method of ideal gas mixtures undergoing reversible reactions described by the chemical Langevin equations, we show that thermodynamic consistency in reaction rates and the use of instantaneous temperatures for the evaluation of reaction rates is required for fluctuations for the overall system to be correct. We then formulate the required properties of a thermodynamically consistent reaction (TCR) model. As noted in the literature, while reactions are often discussed in terms of forward and reverse rates, these rates should not be modeled independently because they must be compatible with thermodynamic equilibrium for the system. Using a simple TCR model where each chemical species has constant heat capacity, we derive the explicit condition that the forward and reverse reaction rate constants must satisfy in order for the system to be thermodynamically consistent. We perform equilibrium and non-equilibrium simulations of ideal gas mixtures undergoing a reversible dimerization reaction to measure the fluctuational behavior of the system numerically. We confirm that FHD simulations with the TCR model give the correct static structure factor of equilibrium fluctuations. For the statistically steady simulation of a gas mixture between two isothermal walls with different temperatures, we show using the TCR model that the temperature variance agrees with the corresponding thermodynamic-equilibrium temperature variance in the interior of the system, whereas noticeable deviations are present in regions near walls, where chemistry is far from equilibrium.

Polimeno, Matteo [University of California, Merced↗

DOE OSTI2023

The Impact of Model Resolution on the Southern Hemisphere in Community Climate System Model Version 4 Idealized Climate Simulations

Model resolution plays a large role in accurately simulating the Southern Hemisphere circulation in both the ocean and atmosphere. Resolving the mesoscale field is important as it has been shown to have a significant impact on the large-scale climate in eddy-rich regions, which are regions of large CO2 absorption. The presence of ocean and atmospheric mesoscale features can affect sea surface temperatures, the strength and location of storm tracks, and many other air-sea processes. Additionally, with an improvement in resolution, the eddy kinetic energy in the ocean can be expected to change considerably. The significance model resolution has on the Southern Hemisphere is examined using the Community Climate System Model, Version 4, eddy-parameterizing and eddy-resolving simulations. The CO2 concentrations and ozone levels are specified independently to better understand how the mesoscale field responds to extreme changes in external forcing and the resulting climate impacts. Overall, in the eddy-parameterizing simulations, the ozone forcing is found to be more important than the changes in CO2 concentrations. However, in the case of the eddy-resolving simulations, the CO2 concentrations are found to be more dominant, especially in eddy-rich regions. These results demonstrate the need for an increase in model resolution for climate prediction.

Daher, Houraa (ORCID:0000000200177346)↗

DOE OSTI2021

Fluid dynamic simulation and analysis of water-cooling systems for the Electron-Ion Collider

The Electron-Ion Collider is the newest large-scale project at Brookhaven National Laboratory. The collider’s purpose is to provide further advancements in the knowledge of the universe’s origin by accelerating particles near the speed of light. Our project for this 3.8 km ring was to create a thermal hydraulic steady-state simulation design of the water-cooling system to be cost-effective and energy efficient, as envisioned by Charlie Foltz, the EIC Infrastructure Division Director. The system would include a supply and return header, which cools several thousand components of the ring. The water would then be returned and cooled down using a system of cooling towers and plate and frame heat exchangers. Due to the size of the system and the complexity of the network analysis, a fluid dynamic simulation software, AFT Fathom, was used. Since previous methods of maintaining systems relied on building upon smaller real-life models and implementing empirical data, this flow model was unique and first of a kind in the domain of accelerator design, construction and operation. Therefore, our hydraulic team piloted a new method to perform network analysis on a large scale cooling system. We successfully created several test scenarios for system behavior in a shorter time compared to the method of performing hand calculations. Cooling specifications for heat rejection, pressure drop, flow rate, and pipe sizing were changed based on the individual systems of the vacuum, radio frequency (RF), magnet and power supply, and cryogenics sections. Finally, we used DOE guidelines to perform life-cycle cost analysis with net present value and carbon saving analysis on the systems where pipe size could be optimized.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Development for Integrated System-Level Analysis Capabilities in SAM for Molten Salt Reactors

In recent years, there has been renewed interest in Molten Salt Reactors (MSRs) for their potential advantages compared to reactors that rely on solid fuel. In response to such interest, many methods and codes have been developed to capture the unique features of MSRs. Among them, the System Analysis Module (SAM) is a modern system analysis tool that provides fast-running, modest-fidelity, whole-plant transient analysis capabilities, essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. For liquid-fuel MSRs, the complex physics and chemistry involved in MSR operation—such as reactor kinetics, fluid flow, heat transfer, and salt composition dynamics—pose significant challenges for system-level modeling. Specific modeling capabilities are needed for system-level transient simulation. This paper presents recent advancements in SAM capability enhancements for system-level modeling of MSRs, focusing on improved simulation fidelity, computational efficiency, and multi-physics integration. Key enhancements include the development of species transport, Delayed Neutron Precursor (DNP) drift, modified Point Kinetics Equations (PKE), decay heat modeling, key fission product behavior, salt corrosion, and thermal-hydraulic coupling, as well as code robustness and performance enhancements for MSR applications. The code enhancement allows for better predictive accuracy in safety analysis, transient behavior, and operational optimization, thus supporting the design and licensing of next-generation MSRs. Results from case studies are presented to demonstrate the benefits of these enhancements in accurately capturing key reactor transient behaviors.

Hu, Rui (ORCID:0000000237712920)↗

DOE OSTI2025

Similarity for downscaled kinetic simulations of electrostatic plasmas: Reconciling the large system size with small Debye length

A simple similarity has been proposed for kinetic (e.g., particle-in-cell) simulations of plasma transport that can effectively address the long-standing challenge of reconciling the tiny Debye length with the vast system size. This applies to both transport in unmagnetized plasma and parallel transport in magnetized plasmas, where the characteristics length scales are given by the Debye length, collisional mean free paths, and the system or gradient lengths. The controlled scaled variables are the configuration space, x/L, and an artificial Coulomb Logarithm, L ln Λ, for collisions, while the scaled time, t/L, and electric field, LE, are automatic outcomes. The similarity properties are examined, demonstrating that the macroscopic transport physics is preserved through a similarity transformation while keeping the microscopic physics at its original scale of Debye length. To showcase the utility of this approach, two examples of 1D plasma transport problems were simulated using the VPIC code: the plasma thermal quench in tokamaks [Li et al., Nuclear Fusion 63, 066030 (2023)] and the plasma sheath in the high-recycling regime [Li et al., Physics of Plasmas 30, 063505 (2023)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

A Scalable Transmission and Distribution Co-simulation Platform for IBR-heavy Power Systems

The integration of Inverter-Based Resources (IBRs) into power systems, including both transmission and distribution networks, poses challenges for studying grid dynamic behaviours under various operating conditions and system events. This paper addresses the urgent need to investigate the influence of IBRs on grid dynamics, and their potential to enhance power system reliability and resilience. We propose a flexible, scalable transmission and distribution co-simulation platform, using opensource tools only for assessing the impact of grid-following (GFL) and grid-forming (GFM) IBRs on dynamic stability at various renewable penetration levels (up to 100%). This platform enables researchers to explore different contingencies at transmission, distribution, or both, providing a comprehensive evaluation of grid status. A series of case studies, including both small and large T&D systems with varying GFL/GFM configurations and contingencies, have been conducted. The results not only robustly validate our co-simulation framework, but also provide invaluable insights for effective IBR management in the power grid.

grid management↗

DOE OSTI2023

Semi-Annual Report for Horizontal Compact High Temperature Gas Reactor (HC-HTGR) Development during Performance Period April 2023 – September 2023

Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed HC-HTGR in 3 years and support its commercialization as a safe, low-cost HTGR. Argonne National Laboratory (Argonne) is responsible for the design and analysis of the reactor cavity cooling system (RCCS) as a safety system for passive decay heat removal of the reactor concept. Additionally, Argonne is providing analysis of the primary coolant system to ensure temperatures within the core remain below safety margins during steady-state and potential accident scenarios. This fourth semi-annual report summarized the progress made at Argonne on the two tasks during the second half of FY23. As a part of the RCCS design task, recent efforts have been made to complete a conceptual design of the RCCS for the HC-HTGR, including the design update of the water panel and system configuration favorable in point of view of fabrication and system operation. Design calculations were conducted under various heat load conditions to validate the system design. Transient simulations using RELAP5-3D were conducted to investigate system dynamics under transients of interest and to evaluate the system performance in the design condition. The results demonstrated the overall system feasibility that the RCCS design maintains structures temperatures lower than maximum allowable temperature with sufficient system inventory without any active heat sink. In the primary system thermal hydraulics task, the preliminary analysis was performed for a long term pressurized conduction cooldown (PCC) transient. This analysis used a combination of a fully resolved and coarse homogenized mesh to predict the temperature distribution for the steady-state initial condition and the PCC transient. The steady-state initial condition was determined using a fully resolved full core model with 3D solid to 1D fluid coupling. The fully resolved mesh was also used to model the first 20 seconds of the PCC. The temperature difference between fuel pins and the graphite matrix becomes minimal and the dominant heat transfer shifts to a larger scale radially towards the RCCS. After 20 seconds, a homogenized coarse mesh is used, greatly reducing the computational costs of the model. These results demonstrate that the core is designed to passively remove enough decay heat in a protected loss of primary coolant flow to prevent an unsafe rise of core temperatures.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Scalable modular dynamic molten salt reactor system model with decay heat

Nodal dynamic models allow rapid reduced-order simulations of complex systems. This paper presents a publicly available system dynamic model of a molten salt reactor system with a topology of the Molten Salt Reactor Experiment (MSRE), in MATLAB/Simulink, building upon a model previously published and validated with MSRE data. It adds scaling of nominal power, dynamic representation of decay heat generation, a generic decay heat removal system, improved documentation, modularity, and test cases. One hour of system transient runs in less than 10 min on a laptop. This model is intended for first order engineering calculations, developing insights into system transient behavior, equipment sizing, parameter sensitivity studies. The model contains an easy to use toolkit which can be customized and expanded to describe any molten salt reactor system. Finally, scenarios involving off-normal transients are presented. Relation between shutdown reactivity insertions, decay heat removal, core recriticality, and safe shutdown conditions are discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Design of a Launcher for Wildlife Collision Simulation on Wind Turbines to Validate Strike Detection Systems

Design and construction of a custom launcher and projectiles to simulate wildlife collisions with wind turbines is investigated. The various design features that led to success of the launcher are enumerated and described in detail. These features include custom projectiles, precision aiming capabilities, repeatable launch parameters, and azimuthal control over projectile launch. Success is investigated in terms of an overall hit percentage.

collision simulation↗

DOE OSTI2025

Mesoscale Convective Systems Tracking Method Intercomparison (MCSMIP): Application to DYAMOND Global km‐Scale Simulations

Abstract Global kilometer‐scale models represent the future of Earth system modeling, enabling explicit simulation of organized convective storms and their associated extreme weather. Here, we comprehensively evaluate tropical mesoscale convective system (MCS) characteristics in the DYAMOND (DYnamics of the atmospheric general circulation modeled on non‐hydrostatic domains) simulations for both summer and winter phases. Using 10 different feature trackers applied to simulations and satellite observations, we assess MCS frequency, precipitation, and other key characteristics. Substantial differences (a factor of 2–3) arise among trackers in observed MCS frequency and their precipitation contribution, but model‐observation differences in MCS statistics are more consistent across trackers. DYAMOND models are generally skillful in simulating tropical mean MCS frequency, with multi‐model mean biases ranging from −2%–8% over land and −8%–8% over ocean (summer vs. winter). However, most DYAMOND models underestimate MCS precipitation amount (23%) and their contribution to total precipitation (17%). Biases in precipitation contributions are generally smaller over land (13%) than over ocean (21%), with moderate inter‐model variability. While models better simulate MCS diurnal cycles and cloud shield characteristics, they overestimate MCS precipitation intensity and underestimate stratiform rain contributions (up to a factor of 2), particularly over land, albeit observational uncertainties exist. Additionally, models exhibit a wide range of precipitable water in the tropics compared to reanalysis and satellite observations, with many models showing exaggerated sensitivity of MCS precipitation intensity to precipitable water. The MCS metrics developed here provide process‐oriented diagnostics to guide future model development.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Thermal Analysis and Simulations of the Abort Kicker Magnets Systems for the Electron-Ion Collider

The Abort Kicker Magnets system used in the current Relativistic Heavy Ion Collider (RHIC) to steer the circulating beam into the dump will be subjected to higher heat loads in the Electron-Ion Collider (EIC). After analyzing the existing abort kicker magnets and running thermal simulations in ANSYS it was concluded that they may not be suitable for use as-is in the future EIC due to heat and impedance concerns in the magnets. Possible solutions include adding a round titanium-coated ceramic beam tube to help solve the heat and impedance concerns, but this will reduce the limiting aperture of the kicker magnet. Another possible solution to meet all the performance requirements for EIC would be to add titanium-coated ceramic plates with water-cooling and tapered transitions that significantly improve the impedance and lower the heat in the magnets with less reduction to the aperture.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

SAM Code Development for Source Term Modeling in Fluoride-salt-cooled High-temperature Reactors

The SAM code is under development and supported by DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. These advanced reactor concepts incorporate novel and improved approaches to achieve safety and economic feasibility. Many concepts leverage higher operating temperatures for improved efficiency with a variety of coolants and structural materials to support those needs. Such design choices may also pose unique radiological source term risks. There are continuous efforts to incorporate new physics and phenomena relevant to advanced reactor concepts, including capabilities to enable system-level source term modeling. The Pebble-Bed Fluoride-salt-cooled High-temperature Reactor (PB-FHR) is a promising candidate among advanced nuclear reactor concepts with its improved passive safety characteristics and high thermal efficiency. In addition to past efforts to support the development and utilization of SAM for PB-FHR safety analysis, the species transport modeling capabilities in SAM have been extended to simulate source term phenomena in concepts like the PB-FHR. The PB-FHR concept utilizes pebble-form TRISO fuel and FLiBe salt coolant to provide robust barriers to the release of almost all fission products and radiological source terms. However, tritium poses a unique radiological risk due to its significant production from neutron interactions with 6 Li and 9 Be in the FLiBe as well as its high mobility at elevated temperatures where it can permeate through structural metals. Secondly, the use of graphite at elevated temperatures poses the risk of oxidation damage to any structural components or fuel pebbles that are exposed to accidental air ingress. This report summarizes progress made in modeling these phenomena in SAM, which leverages the system-level multi-physics thermal hydraulic simulation to support an effective engineering-scale source term modeling capability. A tritium transport model is developed to simulate the various transport pathways in FHR and MSR concepts and is presented through verification and validation examples as well as demonstrations simulating experimental test loops and reference plant FHR models. A graphite oxidation model is also introduced to calculate local oxidation rates and is presented with initial validation results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

components for the MuMMI software release

The Department of Energy and the National Cancer Institute have developed new software for conducting multi-scale simulations of complex systems. This software, called the Multiscale Machine-Learned Modeling Infrastructure (MuMMI), couples simulations on three spatial scales to study slow, large-scale reorganizations of biomolecular systems with the speed of continuum and coarse-grained models while revealing selected interactions at full atomic precision. In these simulations, coarse-to-fine model conversions are used to spawn relevant fine-scale simulations along chosen order parameters, and fine-to-coarse feedback is used to iteratively improve the accuracy and multi-scale consistency of coarse-scale and continuum simulations. The complete MuMMI framework will be reviewed and released as open-source software by Lawrence Livermore National Laboratory. This review covers a subset of the MuMMI components that were developed exclusively at the Los Alamos National Laboratory.

Neale, Christopher↗

DOE OSTI2021

Insights into scale translation of methane transport in nanopores

Accurate prediction of flow behavior in shale matrix is critical for efficient development of shale gas reservoirs. In these systems, the majority of pores are in the nano-size range. As a result, continuum-based approaches may not be appropriate to simulate flow in such systems. Molecular dynamics (MD) simulations are capable of capturing the relevant microscale physics. Their relatively high computational expense, however, restricts MD simulations to rather small systems and domains. This limitation creates a gap between computational need of macroscale systems and capabilities of MD simulations. The lattice Boltzmann method (LBM) is a suitable candidate to bridge this gap. In this work, the multiple-relaxation-time (MRT)-LBM is used to study methane transport in nano-size pores. Adsorption effects near solid boundaries, as well as non-ideal behavior of fluids, are accounted for via incorporating appropriate force terms in LBM. In this work, parameters associated with the force terms in the equation of state are studied in detail, and a workflow is proposed to determine optimal values of these parameters for gas flow in slit pores. Specifically, we establish these parameters such that the range of density values that the model is able to simulate is maximized. We demonstrate this workflow by simulating gas flow where velocity and density profiles from MD simulations are used as reference data. Results from LBM simulations are in good agreement with MD reference data for pores that are 4 nm in width or larger. Moreover, we propose a preconditioning scheme to improve the stability of LBM in dealing with complex geometries. The robustness of this scheme is demonstrated by simulating several roughness geometries. This work motivates the use of LBM in scale translation of the physics of mass transport in more complex permeable media.

03 NATURAL GAS↗

DOE OSTI2023

Development of a hardware-in-the-loop testbed for laboratory performance verification of flexible building equipment in typical commercial buildings

The goals of reducing energy costs, shifting electricity peaks, increasing the use of renewable energy, and enhancing the stability of the electric grid can be met in part by fully exploiting the energy flexibility potential of buildings and building equipment. The development of strategies that exploit these flexibilities could be facilitated by publicly available high-resolution datasets illustrating how control of HVAC systems in commercial buildings can be used in different climate zones to shape the energy use profile of a building for grid needs. This article presents the development and integration of a Hardware-In-the-Loop Flexible load Testbed (HILFT) that integrates physical HVAC systems with a simulated building model and simulated occupants with the goal of generating datasets to verify load flexibility of typical commercial buildings. Compared to simulation-only experiments, the hardware-in-the-loop approach captures the dynamics of the physical systems while also allowing efficient testing of various boundary conditions. The HILFT integration in this article is achieved through the co-simulation among various software environments including LabVIEW, MATLAB, and EnergyPlus. Although theoretically viable, such integration has encountered many real-world challenges, such as: 1) how to design the overall data infrastructure to ensure effective, robust, and efficient integration; 2) how to avoid closed-loop hunting between simulated and emulated variables; 3) how to quantify system response times and minimize system delays; and 4) how to assess the overall integration quality. Lessons-learned using the examples of an AHU-VAV system, an air-source heat pump system, and a water-source heat pump system are presented.

Chen, zhelun↗

DOE OSTI2024

Performance Year 1 Technical Report - OPEN COG Grid: Extendable Coherent Models-Datasets for Cognitive Power Grids

The OPEN COG Grid project is a collaborative effort between LLNL, NREL, and Texas A&M University (TAMU) to develop synthetic power system datasets that (i) contain all technical information that would be available in a real system, allowing to conduct studies ranging from dynamic simulation to long term planning studies; ii) are accessible to researchers from the broader data sciences community, as oppossed to power system experts only; and (iii) This report summarizes the work conducted during the first 15 months of execution of the project. These activities encompassed: 1. Conduct a survey of existing open data sets and open source power systems simulators, their supported use cases, and accessibility (Chapter 1). 2. Define a new extensible specification for power system data, covering all parameters necessary for most computational use cases (Chapter 2). 3. Collecting real technical system data to complete missing parameters in existing open source datasets (Chapter 3). 4. Develop models that capture the behavior of emergent actors in power grids, neglected by existing datasets; aggregated residential demand response (Chapter 4) and demand response of cryptocurrency miners (Chapter 5). 5. Collect detailed spatial information on distributed energy resources, particular, solar photovoltaic facilities (Chapter 6). The following chapters provide detailed descriptions of these tasks, the assumptions taken, and their findings. In conducting these tasks, the project team produced: two (accepted) conference papers; one journal paper under submission; one draft journal paper pending submission; released one repository with the developed power system data specification, with documentation and examples; and one extended dataset for the Texas power grid under review for release. The team hopes these contributions will enhance access to power system data and remove barriers to the development of new computational techniques for power systems, particularly, those inspired by cognitive sciences.

24 POWER TRANSMISSION AND DISTRIBUTION↗