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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Multiscale System Modeling of Single-Event-Induced Faults in Advanced Node Processors

Integration-technology feature shrink increases computing-system susceptibility to single-event effects (SEE). While modeling SEE faults will be critical, an integrated processor’s scope makes physically correct modeling computationally intractable. Without useful models, presilicon evaluation of fault-tolerance approaches becomes impossible. To incorporate accurate transistor-level effects at a system scope, we present a multiscale simulation framework. Charge collection at the 1) device level determines 2) circuit-level transient duration and state-upset likelihood. Circuit effects, in turn, impact 3) register-transfer-level architecture-state corruption visible at 4) the system level. Furthermore, the physically accurate effects of SEEs in large-scale systems, executed on a high-performance computing (HPC) simulator, could be used to drive cross-layer radiation hardening by design. We demonstrate the capabilities of this model with two case studies. First, we determine a D flip-flop’s sensitivity at the transistor level on 14-nm FinFet technology, validating the model against published cross sections. Second, we track and estimate faults in a microprocessor without interlocked pipelined stages (MIPS) processor for Adams 90% worst case environment in an isotropic space environment.

42 ENGINEERING↗

DOE OSTI2021

A Modularized Urban Scale Building Energy Modeling Framework Designed with An Open Mind

In recent years, physics-based building energy modeling (BEM) has started being used to evaluate the performance of buildings in the context of connected communities and on an urban scale to study their aggregated energy use, interactions, and impacts on the energy supply infrastructure and environment. The development of urban-scale BEM solutions needs extensive effort. Existing attempts tend to focus on different aspects of BEM on an urban scale, such as collecting as-built building data from different information sources, integrating geometry modeling with geographic information systems (GISs), representing operational and occupancy profiles, automating workflow, processing and visualizing the results, and conducting large-scale simulations. Urban-scale BEM development would benefit from multi-disciplinary research areas and from an open platform to adopt advancements on data sources and tools. For these purposes, this research proposes a modularized bottom-up model creation and simulation framework that is built on the state-of-the-art BEM tools and can accommodate different building stock data. This framework uses a standardized schema to describe building design and operational characteristics, and it can be instantiated from different building survey datasets with heterogeneous structures. The paper demonstrates how thousands of surveyed buildings from the 2012 U.S. Energy Information Administration’s Commercial Buildings Energy Consumption Survey (CBECS) were one-to-one converted to EnergyPlus models through the schema and the model generation process, then simulated with distributed computing, and their results are summarized.

Lei, Xuechen↗

DOE OSTI2024

"Designing, simulating, and performing the 100-AV field test for the CIRCLES consortium: Methodology and Implementation of the Largest mobile traffic control experiment to date"

Previous controlled experiments on single-lane ring roads have shown that a single partially autonomous vehicle (AV) can effectively mitigate traffic waves. This naturally prompts the question of how these findings can be generalized to field operational, high-density traffic conditions. To address this question, the Congestion Impacts Reduction via CAV-in-the-loop Lagrangian Energy Smoothing (CIRCLES) Consortium conducted MegaVanderTest (MVT), a live traffic control experiment involving 100 vehicles near Nashville, TN, USA. This article is a tutorial for developing analytical and simulation-based tools essential for designing and executing a live traffic control experiment like the MVT. It presents an overview of the proposed roadmap and various procedures used in designing, monitoring, and conducting the MVT, which is the largest mobile traffic control experiment at the time. The design process is aimed at evaluating the impact of the CIRCLES AVs on surrounding traffic. The article discusses the agent-based traffic simulation framework created for this evaluation. A novel methodological framework is introduced to calibrate this microsimulation, aiming to accurately capture traffic dynamics and assess the impact of adding 100 vehicles to existing traffic. The calibration model's effectiveness is verified using data from a six-mile section of Nashville's I-24 highway. The results indicate that the proposed model establishes an effective feedback loop between the optimizer and the simulator, thereby calibrating flow and speed with different spatiotemporal characteristics to minimize the error between simulated and real-world data. Finally, We simulate AVs in multiple scenarios to assess their effect on traffic congestion. This evaluation validates the AV routes, thereby contributing to the execution of a safe and successful live traffic control experiment via AVs.

Ameli, Mostafa↗

DOE OSTI2023

Exploring pressure-dependent inelastic deformation and failure in bonded granular composites: An energetic materials perspective

In polymer-filled granular composites, damage may develop in mechanical loading prior to material failure. Damage mechanisms such as microcracking or plastic deformation in the binder phase can substantially alter the material’s mesostructure. For energetic materials, such as solid propellants and plastic bonded explosives, these mesostructural changes can have far reaching effects including degraded mechanical properties, potentially increased sensitivity to further insults, and changes in expected performance. Unfortunately, predicting damage is nontrivial due to the complex nature of these composites and the entangled interactions between inelastic mechanisms. In this work, we assess the current literature of experimental knowledge, focusing on the pressure-dependent shear response, and propose a simple simulation framework of bonded particles to study four limiting-case material formulations at both meso- and macro-scales. Further, to construct the four cases, we systematically vary the relative interfacial strength between the polymer binder and granular filler phase and also vary the polymer’s glass transition temperature relative to operating temperature which determines how much the binder can plastically deform. These simulations identify key trends in global mechanical response, such as the emergence of strain hardening or softening regimes with increasing pressure which qualitatively resemble experimental results. By quantifying the activation of different inelastic mechanisms, such as bonds breaking and plastically straining, we identify when each mechanism becomes relevant and provide insight into potential origins for changes in mechanical responses. The locations of broken bonds are also used to define larger, mesoscopic cracks to test various metrics of damage. We primarily focus on triaxial compression, but also test the opposite case of triaxial extension to highlight the impact of Lode angle on mechanical behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Informed Multi‐Scale Approach Applied to the British Columbia Fires of Late Summer 2017

Abstract Pyrocumulonimbus (PyroCb) clouds have a complex origin dependent on fire dynamics and meteorological conditions. When a pyrocumulonimbus cloud develops and is maintained over a period of time, it can inject significant aerosol into the troposphere and lower stratosphere, resulting in a longer‐term (months to years) occurrence of aerosol in the stratosphere. In this work, we investigate the British Columbia wildfires on 12–13 August 2017 using a multi‐scale simulation framework. We use the output of a physics‐based wildfire model (FIRETEC) with parameterized energy, particle, and gas emissions to drive the upper atmospheric aerosol mass injection within a regional cloud resolving model (HIGRAD). We demonstrate that vertical motions produced by latent heat release of the condensation of ice and cloud particles within the PyroCbs induce another 5 km of lifting of the simulated aerosol plume. Primary black carbon and organic aerosols (OAs) alone may not be enough to explain the observed aerosol burden, thus we show that secondary OA produced via condensation of gases by the fires, ash, and possibly dust can enhance lofted aerosol mass. A simulation with all emission mechanisms active, driven by the observed fuel load and environmental conditions, reasonably reproduces an aerosol profile inferred from observational data.

54 ENVIRONMENTAL SCIENCES↗

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 OSTI2025

Reliability Analysis of Power Grids Considering Component Failures of Variable Energy Resources

This paper proposes an improved model for the reliability assessment of power systems considering component failures of variable energy resources (VER). The inherent intermittency of VER such as solar photovoltaic (PV) and wind farms, along with their susceptibility to component failures, present significant challenges to reliable system operation. These issues, combined with power grid operation and network constraints, complicate the reliable operation of VER-integrated power systems. Here, to address these concerns, this paper introduces a reliability assessment framework that considers VER input variability, its impact on component availability, and their resulting impact on overall system reliability. Stochastic models based on discrete Markov processes are developed to incorporate variable irradiance, wind speeds, and their effects on PV and wind component failure rates. A next-event and state transition-based approach is then developed to integrate the stochastic models into a mixed-timing sequential Monte Carlo simulation framework for composite reliability assessment. Case studies on the RTS-GMLC system demonstrate the effectiveness of the proposed model in evaluating the reliability of VER-integrated systems.

Pandit, Dilip [Sandia National Laboratories (SNL-N↗

DOE OSTI2021

Three-dimensional Hydrodynamic Simulations of Convective Nuclear Burning in Massive Stars Near Iron Core Collapse

Nonspherical structure in massive stars at the point of iron core collapse can have a qualitative impact on the properties of the ensuing core-collapse supernova explosions and the multimessenger signals they produce. Strong perturbations can aid successful explosions by strengthening turbulence in the postshock region. Here we report on a set of 4π 3D hydrodynamic simulations of O- and Si-shell burning in massive star models of varied initial masses using MESA and the FLASH simulation framework. We evolve four separate 3D models for roughly the final 10 minutes prior to and including iron core collapse. We consider initial 1D MESA models with masses of 14, 20, and 25 M ⊙ to survey a range of O/Si-shell density and compositional configurations. Further, we characterize the convective shells in our 3D models and compare them to the corresponding 1D models. In general, we find that the angle-average convective speeds in our 3D simulations near collapse are three to four times larger than the convective speeds predicted by MESA at the same epoch for our chosen mixing length parameter of α MLT = 1.5. In three of our simulations, we observe significant power in the spherical harmonic decomposition of the radial velocity field at harmonic indices of ℓ = 1–3 near collapse. Our results suggest that large-scale modes are common in massive stars near collapse and should be considered a key aspect of presupernova progenitor models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Computational modeling of graphite degradation in molten salt reactors: Role of infiltration

Molten salt reactors (MSRs) often employ graphite as a moderator and reflector. An important challenge for deploying graphite in these reactors is that, due to limited experimental data, our understanding of graphite’s structural integrity in molten salt environments remains incomplete. Here, this study addresses heat generation from fuel-bearing salt that has infiltrated open pores in the graphite, driven primarily by pressure differentials. This is one of multiple identified physical and chemical mechanisms through which molten salt could potentially degrade graphite. Thermally driven stresses are quantified using the Molten-Salt Reactor Experiment (MSRE) graphite moderator elements as a case study. Finite element simulations predict stress distributions at varying infiltration levels, indicating that thermal stresses increase with higher infiltration. Rare-event simulations using the parallel subset simulation framework identify the combinations and corresponding ranges of input parameters that lead to stresses above a specified threshold. In particular, combinations involving high infiltration amounts, high power density, and low thermal conductivity tend to induce the highest stresses. Under the inputs and assumptions considered in this work, the magnitudes of the thermally driven stresses are quite low, with a very low likelihood of causing failure due to exceeding the graphite’s tensile strength. Additionally, rare-event simulations were performed for two more scenarios: a scaled-up moderator geometry and a localized hotspot in the original geometry. Both cases resulted in increased susceptibility to failure, though not to a detrimental extent. Furthermore, the combined effects of irradiation and infiltration-induced thermal stresses were evaluated. The results showed that thermal stresses from infiltration were negligible compared to those caused by irradiation. The findings of such a study are inherently component-specific, but the methodology presented here could be used for similar assessments of salt-infiltration effects in other graphite components.

36 - MATERIALS SCIENCE↗

DOE OSTI2022

Combining biomarker and virus phylogenetic models improves HIV-1 epidemiological source identification

To identify and stop active HIV transmission chains new epidemiological techniques are needed. Here, we describe the development of a multi-biomarker augmentation to phylogenetic inference of the underlying transmission history in a local population. HIV biomarkers are measurable biological quantities that have some relationship to the amount of time someone has been infected with HIV. To train our model, we used five biomarkers based on real data from serological assays, HIV sequence data, and target cell counts in longitudinally followed, untreated patients with known infection times. The biomarkers were modeled with a mixed effects framework to allow for patient specific variation and general trends, and fit to patient data using Markov Chain Monte Carlo (MCMC) methods. Subsequently, the density of the unobserved infection time conditional on observed biomarkers were obtained by integrating out the random effects from the model fit. This probabilistic information about infection times was incorporated into the likelihood function for the transmission history and phylogenetic tree reconstruction, informed by the HIV sequence data. To critically test our methodology, we developed a coalescent-based simulation framework that generates phylogenies and biomarkers given a specific or general transmission history. Testing on many epidemiological scenarios showed that biomarker augmented phylogenetics can reach 90% accuracy under idealized situations. Under realistic within-host HIV-1 evolution, involving substantial within-host diversification and frequent transmission of multiple lineages, the average accuracy was at about 50% in transmission clusters involving 5–50 hosts. Realistic biomarker data added on average 16 percentage points over using the phylogeny alone. Using more biomarkers improved the performance. Shorter temporal spacing between transmission events and increased transmission heterogeneity reduced reconstruction accuracy, but larger clusters were not harder to get right. More sequence data per infected host also improved accuracy. We show that the method is robust to incomplete sampling and that adding biomarkers improves reconstructions of real HIV-1 transmission histories. The technology presented here could allow for better prevention programs by providing data for locally informed and tailored strategies.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Meshfree simulation and experimental validation of extreme thermomechanical conditions in friction stir extrusion

Abstract Friction stir extrusion (FSE) is a novel solid-phase processing technique that consolidates and extrudes metal powders, flakes, chips, or billets into high-performance parts by plastic deformation, which has the potential to save substantial processing time and energy. Currently, most studies on FSE are experimental and only a few numerical models have been developed to explain and predict the complex physics of the process. In this work, a meshfree simulation framework based on smoothed particle hydrodynamics (SPH) was developed for FSE. Unlike traditional grid-based methods, SPH is a Lagrangian particle-based method that can handle severe material deformations, capture moving interfaces and surfaces, and monitor the field variable histories explicitly without complicated tracking schemes. These aspects of SPH make it attractive for the FSE process, where in situ evolution of field variables is difficult to observe experimentally. To this end, a 3-D, fully thermomechanically coupled SPH model was developed to simulate the FSE of aluminum wires. The developed model was thoroughly validated by comparing the numerically predicted material flow, strain, temperature history, and extrusion force with experimental results for a certain set of process parameters. The validated SPH model can serve as an effective tool to predict and better understand the extreme thermomechanical conditions during the FSE process.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Hermes-3: Multi-component plasma simulations with BOUT++

A new open source tool for fluid simulation of multi-component plasmas is presented, based on a flexible software design that is applicable to scientific simulations in a wide range of fields. Hermes-3 is built on plasma simulation framework BOUT++, consolidating earlier SD1D and Hermes models into a single code that can be configured at run-time to solve plasma models in 1D, 2D or 3D, either for transport (steady-state) or turbulent (time-evolving) problems, with an arbitrary number of ion and neutral species. Here, we describe the improved numerical algorithms and software design that have been implemented in Hermes-3. To demonstrate the capabilities of this tool, applications relevant to the boundary of tokamak plasmas are presented: 1D simulations of diveror plasmas evolving equations for all charge states of neon and deuterium; 2D transport simulations of tokamak equilibria in single-null X-point geometry with plasma ion and neutral atom species; and simulations of the time-dependent propagation of plasma filaments (blobs). Hermes-3 is publicly available on Github under the GPL-3 open source license. The repository includes documentation and a suite of unit, integrated and convergence tests.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Simulation of gallium nitride vertical fin-shaped field effect transistor for use as thermal neutron detector

Through the use of a radiation detection system simulation framework, a gallium nitride vertical fin-shaped field effect transistor (FinFET) was studied for output response when utilized as a thermal neutron detector. The FinFET was assumed to had been backfilled with boron carbide, reactive to thermal neutrons. The GaN FinFET was modeled with radiation transport from MCNP, and the electronic transport from COMSOL Multiphysics. Fabricated FinFET devices (not neutron reactive) were tested to aid in the tuning of the COMSOL FinFET model. Through time-depenent studies, the drain current response pulse to simulated ionization due to single events lead to building of a database of device responses to radiation. By integrating the current pulses over time, the induced charge was calculated. Using the results of the radiation transport PTRAC file in combination with the induced charge database, an integrated charge spectrum was calculated.

Davidson, Bryce L.↗

DOE OSTI2026

Balance of Plant Modeling and Real-Time Hardware-in-the-Loop Integration with the Microreactor Automated Control System

The advent of novel microreactor technology has driven a focused effort to explore safety and efficiency improvements that can be achieved through the use of automated system control. Development of control strategies, especially for initial demonstration, requires an adequate surrogate environment to safely research failure modes and control integration with realistic hardware delay. However, efficiency gains from control strategies are improved when the scope of controller action is expanded to include system-level dynamics such as downstream heat extraction and mass flow. For this reason, a balance-of-plant (BOP) model of a representative microreactor system has been developed using the TRANsient Simulation Framework of Reconfigurable Models library in Modelica. This model captures a reactor and primary NaK coolant loop that represent corresponding system components of the Microreactor Applications Research Validation and EvaLuation (MARVEL) design as well as a secondary coolant loop and heat extraction representative of the Microreactor Agile Non-Nuclear Experimental Test Bed (MAGNET). This model configuration allows for hardware-in-the-loop (HIL) integration with microreactor automated control system (MACS) hardware in real time through a Python-based gRPC client. Real-time simulation of model performance with emulated hardware and communication delay suggests that under independent proportional-integral-derivative control of BOP model drum dynamics and downstream heat extraction, stable power load following is achievable. A slight delay in load following, filtering of high-frequency dynamics, and localized temperature fluctation suggest room for improvement through the development of higher-level control strategies. The simulated coupling of the MAGNET facility lays the groundwork for future digital twin analysis with a coupled MACS-MAGNET HIL demonstration.

McConnell, Jono [ORNL] (ORCID:0000000238984741)↗

DOE OSTI2025

Short-Term Forecasting of Thermostatic and Residential Loads Using Long Short-Term Memory Recurrent Neural Networks

Internet of Things (IoT) devices in smart grids enable intelligent energy management for grid managers and personalized energy services for consumers. Investigating a smart grid with IoT devices requires a simulation framework with IoT devices modeling. However, there lack comprehensive study on the modeling of IoT devices in smart grids. This paper investigates the IoT device modeling of a thermostatic load and implements the recurrent neural networks model for short-term load forecasting in this IoT-based thermostatic load. The recurrent neural network structure is leveraged to build a load forecasting model on temporal correlation. The temporal recurrent neural network layers including long short-term memory cells are employed to learn the data from both the simulation platform and New South Wales residential datasets. The simulation results are provided for demonstration.

electric load forecasting↗

DOE OSTI2026

An Uncertainty-Informed and High-Fidelity Performance Forecasting Framework for Heliostat Fields

Concentrating Solar Thermal (CST) tower systems employ heliostat fields to direct solar energy to a central receiver, which then transfers the heat either directly to a thermal process (e.g., steam production) or to a thermal energy storage system for future use. Heliostat fields compose a significant proportion of the project costs of a CST tower system and the performance of the heliostats determines a plant's productivity at a given location. While CST characterization tools such as SolarPILOT and System Advisor Model (SAM) include a large collection of inputs that influence the performance of a CST tower system, many are uncertain prior to the development of the project and may have a significant impact on the overall energy delivery and profitability of a project; moreover, the fidelity of these models under default conditions may be insufficient to determine the value of component improvements such as those under development in the Heliostat Consortium. This work introduces a Monte Carlo simulation framework that incorporates uncertainty in key performance parameters to generate confidence intervals and percentile estimates for a CST solar field's energy delivery.

14 SOLAR ENERGY↗

DOE OSTI2022

Numerical and experimental investigation of the flame kernel growth in a methane/air mixture near the lean flammability limit

Lean combustion has the potential to improve the thermal efficiency of spark-ignition engines, but it faces the significant challenge of increased cycle-to-cycle variation due to low mixture reactivity and unstable flame dynamics. Computational fluid dynamics (CFD) employing predictive models can guide engine design and optimize operating strategies for lean combustion. However, ignition and combustion models have rarely been validated at fuel-lean conditions, and a fundamental understanding of the early flame kernel growth process is also lacking for a successful sub-model development. Here, the present study develops a numerical simulation framework used to investigate early flame kernel growth in methane/air mixtures. A nanosecond-pulsed discharge (NPD) approach is employed to effectively decouple the flame kernel growth from the electrical discharge due to their difference in timescales, and equivalence ratios near the experimentally measured lean flammability limit (LFL) are selected to focus on challenging mixture conditions. Three numerical investigations, such as the choice of turbulence modeling, grid size, and grid control strategies, are examined to match both LFL and flame kernel structure measured from experiments. It is demonstrated that a quasi-direct numerical simulation (QDNS) with a fixed grid embedding of 10 μm can predict the LFL as φ CFD =0.61 and match the displacement speed of the kernel’s boundary marked in schlieren images. To predict the LFL and flame kernel shape, a fine grid (Δ≤12.5 μm) is needed to capture the consumption of formaldehyde (CH 2 O) in kernel’s reaction branches attached to the anode, and adaptive mesh refinement is replaced with the fixed embedding due to loss of simulation accuracy. Also, it is found that a large-eddy simulation (LES) using the Dynamic Structure model is not suitable for the NPD-induced flame kernel simulation because artificial sub-grid turbulent kinetic energy induced by shock dynamics alters the flow velocity calculation, resulting in divergence of LES from QDNS. Lastly, the simulation well matches the experimental data for the flame kernel evolution in three mixture conditions (φ = 0.7, 0.61, 0.55), showing toroidal flame kernel expansion and flame kernel growth/extinction.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Safety evaluation of connected and automated vehicles in mixed traffic with conventional vehicles at intersections

Connected and Automated Vehicles (CAVs) can potentially improve the performance of the transportation system by reducing human errors. This paper investigates the safety impact of CAVs in a mixed traffic with conventional vehicles at intersections. Analyzing real-world AV crashes in California revealed that rear-end crashes at intersections are the dominant crash type. Therefore, to enhance our understanding of the future interactions between human-driven vehicles with CAVs at intersections, a simulation framework was developed to model the mixed traffic environment of Automated Vehicles (AV), cooperative AVs, and conventional human-driven vehicles. In order to model AVs driving behavior, Adaptive Cruise Control (ACC) and cooperative ACC (CACC) models are utilized. Particularly, this study explores system improvements due to automation and connectivity across varying CAV market penetration scenarios. ACC and CACC car following models are used to mimic the behavior of AVs and cooperative AVs. Real-world connected vehicle data are utilized to modify and tune the acceleration/deceleration regimes of the Wiedemann model. Next, the driving volatility concept capturing variability in vehicle speeds was utilized to calibrate the simulation to represent the safety performance of a real-world environment. Two surrogate safety measures are used to evaluate the safety performance of a representative intersection under different market penetration rate of CAVs: the number of longitudinal conflicts and driving volatility. At low levels of ACC market penetration, the safety improvements were found to be marginal, but safety improved substantially with more than 40% ACC penetration. Additional safety improvements can be achieved more quickly through the addition of cooperation and connectivity through CACC. Furthermore, ACC/CACC vehicles were found to improve mobility performance in terms of average speed and travel time at intersections.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗