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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Overview of Virtual Test Bed (VTB)

The Virtual Test Bed (VTB) was established to support the deployment of advanced reactors by facilitating the use of state-of-the-art modeling and simulation capabilities. These tools can solve previously prohibitive challenge problems with greater levels of fidelity and in a multiphysics framework. A VTB repository was recently set up to host models for a wide variety of reactor types and using a range of Nuclear Energy Advanced Modeling and Simulation-developed software. The repository currently includes models for High-Temperature Gas-Cooled Reactors, Sodium Fast Reactors, Fluoride-salt-cooled High-temperature Reactors, Molten Salt Reactors, and Heat-Pipe Microreactors. This article provides an overview of the capabilities currently in the VTB repository.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Wcomp (Wind Farm Wake Comparison Framework) [SWR-23-72]

The Wind Farm Wake Comparison Framework (Wcomp) is a software tool to facilitate the comparison of a specific collection of wind farm wake modeling tools: Python-based, steady-state, analytical wake modeling utilities. Wcomp integrates another software project, windIO, to create a consistent method for describing a wind farm flow control problem. Additionally, a data structure is included to represent the outputs a wind farm flow control simulation. Well-described interfaces allow existing wake modeling tools to plug into this framework.

Mudafort, Rafael↗
DOE OSTI2020

Enabling robust offline active learning for machine learning potentials using simple physics-based priors

Abstract Machine learning surrogate models for quantum mechanical simulations have enabled the field to efficiently and accurately study material and molecular systems. Developed models typically rely on a substantial amount of data to make reliable predictions of the potential energy landscape or careful active learning (AL) and uncertainty estimates. When starting with small datasets, convergence of AL approaches is a major outstanding challenge which has limited most demonstrations to online AL. In this work we demonstrate a Δ-machine learning (ML) approach that enables stable convergence in offline AL strategies by avoiding unphysical configurations with initial datasets as little as a single data point. We demonstrate our framework’s capabilities on a structural relaxation, transition state calculation, and molecular dynamics simulation, with the number of first principle calculations being cut down anywhere from 70%–90%. The approach is incorporated and developed alongside AMP torch , an open-source ML potential package, along with interactive Google Colab notebook examples.

Shuaibi, Muhammed↗
DOE OSTI2025

A Multiscale Approach to Simulate Non‐Isothermal Multiphase Flow in Deformable Porous Materials

Coupled thermal, hydraulic, and mechanical processes in porous materials play important roles in several energy and environmental technologies. The Darcy-Brinkman-Biot (DBB) framework has proven effective in modeling multiphase fluid flow in deformable porous solids across both pore and Darcy scales, including in systems where fractures coexist with a porous matrix. In this study, we extend the DBB framework, originally designed for isothermal conditions, to address non-isothermal problems by incorporating an energy conservation equation. The resulting solver, hybridBiotThermalInterFoam, enables simulations of coupled multiphase fluid flow, heat transfer, and solid deformation in hybrid-scale systems containing both solid-free regions and ductile porous domains. The new solver is validated through comparisons with analytical solutions and, also, against established heat transfer solvers chtMultiRegionFoam and compressibleInterFoam. Further, a series of 2D and 3D case studies, including two-phase heat transfer in solid-free, static, or deformable porous media, highlights the solver's capacity to simulate complex flow dynamics and heat transport in systems involving high mobility ratios, viscous fingering, and fracture propagation. Our results establish the feasibility of incorporating thermal effects in simulations of a wide variety of energy geotechnics and environmental applications, including enhanced hydrocarbon recovery, soil remediation, and enhanced geothermal energy systems.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2023

Decentralized digital twins of complex dynamical systems

Abstract In this article, we introduce a decentralized digital twin (DDT) modeling framework and its potential applications in computational science and engineering. The DDT methodology is based on the idea of federated learning, a subfield of machine learning that promotes knowledge exchange without disclosing actual data. Clients can learn an aggregated model cooperatively using this method while maintaining complete client-specific training data. We use a variety of dynamical systems, which are frequently used as prototypes for simulating complex transport processes in spatiotemporal systems, to show the viability of the DDT framework. Our findings suggest that constructing highly accurate decentralized digital twins in complex nonlinear spatiotemporal systems may be made possible by federated machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A study of convective core overshooting as a function of stellar mass based on two-dimensional hydrodynamical simulations

ABSTRACT We perform two-dimensional (2D) numerical simulations of core convection for zero-age main-sequence stars covering a mass range from 3 to 20 M⊙. The simulations are performed with the fully compressible time-implicit code music. We study the efficiency of overshooting, which describes the ballistic process of convective flows crossing a convective boundary, as a function of stellar mass and luminosity. We also study the impact of artificially increasing the stellar luminosity for 3 M⊙ models. The simulations cover hundreds to thousands of convective turnover time-scales. Applying the framework of extreme plume events previously developed for convective envelopes, we derive overshooting lengths as a function of stellar masses. We find that the overshooting distance (dov) scales with the stellar luminosity (L) and the convective core radius (rconv). We derive a scaling law $d_{\rm ov} \propto L^{1/3} r_{\rm conv}^{1/2}$, which is implemented in a one-dimensional stellar evolution code and the resulting stellar models are compared to observations. The scaling predicts values for the overshooting distance that significantly increase with stellar mass, in qualitative agreement with observations. Quantitatively, however, the predicted values are underestimated for masses ≳10 M⊙. Our 2D simulations show the formation of a nearly adiabatic layer just above the Schwarzschild boundary of the convective core, as exhibited in recent three-dimensional simulations of convection. The most luminous models show a growth in size with time of the nearly adiabatic layer. This growth seems to slow down as the upper edge of the nearly adiabatic layer gets closer to the maximum overshooting length and as the simulation time exceeds the typical thermal diffusive time-scale in the overshooting layer.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A Data-Driven Global Sensitivity Analysis Framework for Three-Phase Distribution System with PVs

Global sensitivity analysis (GSA) of distribution systems with respect to stochastic PV and load variations plays an important role in designing optimal voltage control schemes. This paper proposes a data-driven framework for GSA of distribution systems. In particular, two representative surrogate modeling-based approaches are developed, including the traditional Gaussian process-based and the analysis of variance (ANOVA) kernel ones. The key idea is to develop a surrogate model that captures the hidden global relationship between voltage and real and reactive power injections from the historical data. With the surrogate model, the Sobol indices can be conveniently calculated through either the sampling-based method or the analytical method to assess the global sensitivity of voltage to variations of PV and load power injections. The sampling-based method approximates the Sobol indices using Monte Carlo simulations while the analytical method calculates them by resorting to the ANOVA expansion framework. Comparison results with other model-based GSA methods on the unbalanced three-phase IEEE 37-bus and 123-bus distribution systems show that the proposed framework can achieve much higher computational efficiency with negligible loss of accuracy. The results on a real 240-node distribution system using actual smart meter data further validate the feasibility and scalability of the proposed framework.

14 SOLAR ENERGY↗
DOE OSTI2023

Development of a BlueCRAB/MELCOR Framework for Supporting Realistic Mechanistic Source Term Calculations in Microreactors

Efforts are currently underway to deploy microreactor modeling and simulation tools to better support vendors and regulatory authorities in submitting and reviewing licensing applications. In particular, the Nuclear Regulatory Commission is expected to rely on the Comprehensive Reactor Analysis Bundle (BlueCRAB) multiphysics toolset in performing design- and beyond-design-basis accident analyses. In addition, the Nuclear Regulatory Commission has been using the MELCOR code to estimate mechanistic source terms during accidents. As MELCOR relies on isotopic inventory and reactor temperature/power evolution profiles during accident conditions—all of which can theoretically be obtained from BlueCRAB—the ultimate goal of this activity is to establish a common BlueCRAB-MELCOR framework. However, prior to the present research, BlueCRAB had never been used to calculate such quantities of interest at the full-core level. While there are many Monte Carlo (MC) codes capable of computing such quantities of interest, they are unable to readily account for multiphysics feedback. BlueCRAB allows for the coupling of different physics codes together to perform multiphysics-informed calculations. Therefore, the purpose of this fiscal year 2023 work is to investigate the feasibility and challenges of performing such calculations within BlueCRAB so as to generate the data that MELCOR relies on. To demonstrate the methodology, the proposed workflow was applied to a prototypical heat pipe-cooled microreactor model. To predict isotopic concentrations (taking into account the ac- cumulation of fission products during operation), the necessary microscopic cross sections were generated via OpenMC and tabulated with respect to temperature and burnup. Next, a recently developed capability in Griffin (the reactor physics application in BlueCRAB) was used to convert the OpenMC output format into the ISOXML format used by Griffin. A multiphysics microscopic depletion calculation that involved performing a coupled full-core, heterogeneous neutron trans- port and thermal calculation at each depletion step was conducted to deplete the core to end of life (EOL) conditions so as to provide both isotopics and the initial condition for the transient calculation. Following a brief null-transient to verify that the initial condition had been properly restarted and was indeed in thermal equilibrium, a heat pipe failure transient was simulated. Thus, the entire workflow of using BlueCRAB to generate MELCOR inputs, from cross-section generation to producing isotopic inventory and power/temperature evolution profiles during transients, is demonstrated. This report also details the identified gaps in the workflow and how they were (for the most part) addressed. Future work should focus on directly including MEL- COR into the workflow by performing a MELCOR calculation using the BlueCRAB-generated input data. In addition, the heat pipe reactor design should be improved so as to reflect more prototypical burnup characteristics at EOL.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Kinetic modeling of hot tail runaway electron generation during plasma disruptions using the JOREK code

The generation of runaway electrons (REs) during disruptions poses a significant challenge for the operation of tokamaks. The production of these high-energy electrons can cause substantial damage, particularly when the plasma current is high, making it a critical concern for ITER. For the high-temperature plasmas anticipated in ITER, the primary generation of REs may be dominated by the hot tail mechanism, which consists of the acceleration of hot electrons from the pre-disruption population which have not yet thermalized with the bulk following the rapid cooling of the plasma. To account for the significant 3D effects on RE production, a hot tail modeling framework has been developed within the non-linear 3D extended MHD code JOREK. This paper presents the structure of this framework, which is based on test electrons evolving in MHD fields. The verification of the method shows good agreement with the reference DREAM code for 0D test cases, as well as for axisymmetric simulations of 15 MA ITER H-mode disruption scenarios. Furthermore, a proof-of-principle application to a DIII-D case demonstrates the framework’s capability to capture for the first time the hot tail generation in 3D MHD simulations in realistic geometry. Preliminary results suggest that the production of REs is significantly reduced by stochastic losses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

NISQ Benchmarking

Test suite of quantum algorithms for Noisy Intermediate Scale Quantum (NISQ) computers. The test suite includes benchmark-style code for quantum volume circuits (QV), fairness sampling circuits, quantum telecloning circuits, and other NISQ benchmark style algorithms on small problems (i.e., up to 100 qubits), such as Variational Quantum Eigensolver (VQE), Hamiltonian Simulation, and Grover unstructured search example circuits. These benchmark-style applications are implemented in quantum software packages, mostly IBM's QISKIT, but may include vendor-specific frameworks, such as PyQuil (for Rigetti) or Q\# for Microsoft, or CirQ (for Google) as the test suite grows with the vendor sample. The test suite also includes numerical simulation code for Quantum Alternating Operator Ansatz (QAOA) algorithms, VQE, Hamiltonian Simulation and search examples. Numerical simulation code simulates quantum computers on classical computers, which is only possible for small problem instances; the implementation framework of choice is typically within Python, using the numpy/scipy libraries as well as extensions to the Julia language.

Pelofske, Elijah↗
DOE OSTI2022

Probabilistic R&D Portfolio Management Applied to Energy Storage

Here this paper proposes a methodology to analyze the potential of several alternative technologies in advancing a research and development portfolio. The methodology considers technology maturation, use case requirements, performance goals, cost projections, and existing research and development (R&D) efforts to predict the impact of various R&D investment tracks across several energy storage technologies. Technology maturation and cost projections are derived from a probabilistic Monte Carlo simulation, yielding results that incorporate uncertainty in modeling the impact of future R&D. This framework allows the researcher to perform a robust sensitivity analysis to uncover critical pathways and areas where investment will have a high impact.

25 ENERGY STORAGE↗
DOE OSTI2025

A Twin Circuit Theory-Based Framework for Oscillation Event Analysis in Inverter-Dominated Power Systems With Case Study for Kaua‘i System

Here, this paper proposes a real-world oscillation event analysis framework for power systems that include inverter-based resources together with synchronous generators. Specifically, the proposed framework combines both measurement-and model-based techniques to readily identify potential oscillation sources, replay the oscillation event with numerical simulation, unveil the underlying oscillation mechanism, and suggest mitigation methods for a wide range of oscillation events. To strengthen the theoretical foundation of our analysis framework, this paper proposes a twin circuit theory that provides theoretical support for one key utilized but not well-proven measurement-based oscillation source identification method-Dissipating Energy Flow. Our twin circuit theory also shows that adopting well-tuned grid-forming inverters can be a potential mitigation method for oscillation events. Finally, the effectiveness of our proposed oscillation event analysis framework is demonstrated by addressing a real-world 18-20 Hz oscillation event in Kaua‘i's power system on November 21, 2021.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Field-Driven Simulations to Probe the Impact of Ionic Correlations on Solution Transport Coefficients in Binary, Ternary, and Reciprocal Quaternary Aqueous Electrolytes

Ionic correlations play a critical role in governing transport properties of mixed-salt aqueous electrolyte solutions, yet their quantitative characterization remains challenging, particularly for multicomponent aqueous systems. Here, we develop a general nonequilibrium molecular dynamics framework to efficiently compute Onsager transport coefficients and ionic correlations in mixed-salt aqueous solutions. Using field-driven simulations, we obtain accurate Onsager matrices for LiCl/ KCl, KCl/KBr, and LiBr/KCl electrolyte solutions with significantly reduced computational cost relative to equilibrium Green−Kubo methods. The framework enables direct assessment of how attractive cation−anion and repulsive like-ion interactions contribute to conductivity and salt diffusivity across compositions. While static ion pairing exhibits strong composition dependence, dynamic ion correlations remain nearly invariant, leading to constant deviations from Nernst−Einstein predictions. These results highlight the disconnect between static ion association and dynamic transport correlations, and they establish a transferable approach for analyzing ion transport in complex electrolyte environments relevant to separation processes and electrochemical systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An Open-Source Framework for the Computational Analysis and Design of Autothermal Chemical Processes

The main project object was to develop software tools for simulating non-equilibrium autothermal processes, improving the prospects for identifying and designing such systems. The project demonstrates the use of these tools to simulate autothermal pyrolysis, a process recently developed at the pilot-plant scale at Iowa State University. In such process, instead of externally heating a reactor to pro-vide the enthalpy of pyrolysis, sufficient oxygen in the form of air is introduced into the reactor to support partial oxidation of reactants and products with the exothermic energy released supporting endothermic pyrolysis reactions. A fluidized bed is used to assure good mixing of biomass and oxidant and provide an isothermal reaction environment. The amount of oxygen required depends upon the kind of biomass being pyrolyzed and parasitic heat losses from the reactor. For example, for woody biomass pyrolyzed under conditions that simulate adiabatic operation, equivalence ratios can be as low as 0.06, compared to 0.20 or higher for autothermal gasifiers. By removing the heat transfer bottleneck of conventional pyrolysis, operation in autothermal mode allowed a significant increase in reactor throughput process, approaching five times the throughput of the conventionally operated pyrolyzer. Different simulation strategies were considered and developed: a zero-dimensional chemistry model was used to verify the applicability of kinetic schemes to predict biomass fast pyrolysis in autothermal conditions. Conventional chemical reactor models such as the plug flow reactor and the partially stirred reactor were used to investigate the role of mixing in the fluidized bed pyrolyzer and to establish the impact of mixing time on the gas-phase reactions. A comprehensive multiphase computational fluid dynamics (mCFD) framework, including polydisperse granular phase modeling and detailed chemical kinetics was formulated and used to model the experimental setup for autothermal biomass fast pyrolysis at ISU. Multiphase CFD was also used to investigate the role of biomass feed positioning on the mixing of biomass in the pyrolizer. Finally, a reduced order model (ROM), suitable to be implemented in process simulators was obtained. Both the mCFD and the ROM were validated against experiments.

09 BIOMASS FUELS↗
DOE OSTI2021

A general approach to seismic inversion with automatic differentiation

Imaging Earth structure or seismic sources from seismic data involves minimizing a target misfit function, and is commonly solved through gradient-based optimization. The adjoint-state method has been developed to compute the gradient efficiently; however, its implementation can be time-consuming and difficult. We develop a general seismic inversion framework to calculate gradients using reverse-mode automatic differentiation. The central idea is that adjoint-state methods and reverse-mode automatic differentiation are mathematically equivalent. Here, the mapping between numerical PDE simulation and deep learning allows us to build a seismic inverse modeling library, ADSeismic, based on deep learning frameworks, which supports high performance reverse-mode automatic differentiation on CPUs and GPUs. We demonstrate the performance of ADSeismic on inverse problems related to velocity model estimation, rupture imaging, earthquake location, and source time function retrieval. ADSeismic has the potential to solve a wide variety of inverse modeling applications within a unified framework.

58 GEOSCIENCES↗
DOE OSTI2023

A computational modeling framework for pre-clinical evaluation of cardiac mapping systems

There are a variety of difficulties in evaluating clinical cardiac mapping systems, most notably the inability to record the transmembrane potential throughout the entire heart during patient procedures which prevents the comparison to a relevant “gold standard”. Cardiac mapping systems are comprised of hardware and software elements including sophisticated mathematical algorithms, both of which continue to undergo rapid innovation. The purpose of this study is to develop a computational modeling framework to evaluate the performance of cardiac mapping systems. The framework enables rigorous evaluation of a mapping system’s ability to localize and characterize (i.e., focal or reentrant) arrhythmogenic sources in the heart. The main component of our tool is a library of computer simulations of various dynamic patterns throughout the entire heart in which the type and location of the arrhythmogenic sources are known. Our framework allows for performance evaluation for various electrode configurations, heart geometries, arrhythmias, and electrogram noise levels and involves blind comparison of mapping systems against a “silver standard” comprised of computer simulations in which the precise transmembrane potential patterns throughout the heart are known. A feasibility study was performed using simulations of patterns in the human left atria and three hypothetical virtual catheter electrode arrays. Activation times (AcT) and patterns (AcP) were computed for three virtual electrode arrays: two basket arrays with good and poor contact and one high-resolution grid with uniform spacing. The average root mean squared difference of AcTs of electrograms and those of the nearest endocardial action potential was less than 1 ms and therefore appears to be a poor performance metric. In an effort to standardize performance evaluation of mapping systems a novel performance metric is introduced based on the number of AcPs identified correctly and those considered spurious as well as misclassifications of arrhythmia type; spatial and temporal localization accuracy of correctly identified patterns was also quantified. This approach provides a rigorous quantitative analysis of cardiac mapping system performance. Proof of concept of this computational evaluation framework suggests that it could help safeguard that mapping systems perform as expected as well as provide estimates of system accuracy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Impacts of Resolution on Heavy‐Precipitating Storms in Climate Model Hindcasts

The present study investigates the impact of horizontal resolutions on heavy‐precipitating storms using the Energy Exascale Earth System Model version2 (E3SMv2) at low (∼100 km, LR) and high (∼25 km, HR) resolutions through short‐range hindcasts. The short‐range hindcast approach ensures a faithful comparison of model resolution in simulating the same storm events under a controlled large‐scale environment. Using a phenomenon‐based framework, we attribute precipitation to specific storm types: tropical cyclones (TCs), extratropical cyclones, atmospheric rivers, and mesoscale convective systems (MCSs). Our findings show that E3SM hindcasts with both HR and LR configurations significantly underestimate storm‐associated precipitation intensity but overestimate precipitation from other sources. Furthermore, both HR and LR hindcasts face significant challenges in accurately simulating extreme precipitation events, particularly over MCS hotspots. Nevertheless, HR simulations capture more detailed and intense precipitation patterns with an improved representation of storm dynamics. HR hindcasts produce 16% more storm precipitation compared to LR. For precipitation extremes, HR simulates a 33% higher 99th percentile precipitation magnitudes compared to LR, and most of the increment comes from these four heavy‐precipitating storm types. The increase in precipitation mainly comes from stratiform precipitation rather than convective precipitation. The improvement in HR simulations varies across different storm types with TC showing the largest improvement. The phenomenon‐based approach provides important insights into precipitation simulations especially for extremes. Our results emphasize the need for further refinement in high‐resolution models to improve the accuracy of precipitation predictions, which is crucial for better understanding and mitigating climate change impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files

First-principles computational spectroscopy is a critical tool for interpreting experiment, per- forming structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and a diverse class of materials is a challeng- ing task with a very high barrier-to-entry, given the complexities and nuances of each individual simulation package. This task is non-trivial even for experts in the electronic structure field and nearly formidable for non-expert researchers. Lightshow solves this problem by providing a uniform abstraction for writing computational x-ray spectroscopy input files for multiple popular codes, including FEFF, VASP, OCEAN, exciting and XSpectra. Its extendable framework will also allow the community to easily add new functions and to incorporate new simulation codes.

36 MATERIALS SCIENCE↗