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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Systematic multi-machine analysis of the exhaust time-dependent behavior in tokamaks

The understanding of the time-scales and associated transient behavior of fusion exhaust plasmas plays a crucial role in its dynamic modeling and its control. This work presents an overview of experimental investigations of the exhaust dynamics in TCV, MAST-U, ASDEX-Upgrade, WEST, DIII-D, and JET. From the presented experiments, a clear picture arises on properties of the exhaust dynamics across machines. Particularly, we observe that the scrape-off layer equilibrates on fast time-scales ($>$ 70 Hz) and that exhaust dynamics measured in response to gas valve modulations mostly behave smoothly and linearly, with similarities across devices, across scenarios (H-mode, L-mode), injected species, and injection locations. The measurements presented have formed the basis for systematic exhaust control on the considered devices. We now present this database for the essential validation of dynamic exhaust models for reactor design and control.

control↗
DOE OSTI2023

Extension of Argonne’s Plant Dynamics Code (PDC) Capabilities to TerraPower Direct-Cycle Supercritical CO2 (“Pascal”) Nuclear Reactor Concept. Final CRADA report

Argonne National Laboratory (the Contractor) and TerraPower, LLC, (the Participant), entered into a Cooperative Research and Development Agreement (CRADA) to extend the Plant Dynamics Code (PDC) to model the Pascal reactor plant. PDC is the system-level computer code developed at Argonne, primarily for design and transient analysis of supercritical carbon dioxide (sCO2) energy conversion systems for various power plants. Pascal is a supercritical carbon dioxide (sCO2)-cooled direct-cycle nuclear power reactor under development by TerraPower. New features were added to the code to model components and systems specific to the Pascal plant and to make the code readily available as a tool for design, control, and safety analysis for this and other direct-cycle power plants. TerraPower provided design information of the Pascal reactor and the requirements for the development of the new PDC features. Argonne modified the PDC capabilities to introduce the new features.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Differentiable hybrid neural network approach for enhancing reactor dynamics simulations

Reactor dynamics simulations provide essential insights into the time-dependent behavior of nuclear reactors under various operating conditions. However, high-fidelity simulations can be computationally intensive, requiring significant computational resources. Here, to address this challenge, this study employs a differentiable hybrid model that utilizes neural networks as a corrector to enhance the performance of a low-fidelity simulation, aligning its predictions with those of a high-fidelity simulation. Low-fidelity and high-fidelity simulations were obtained by adjusting the mesh size in the System Dynamics Analysis Tool. The differentiable hybrid model was trained in two approaches: time-step-wise and sequence-wise. It was then applied to simulate various transients in a molten salt reactor. Its performance was evaluated by comparing its responses to transients against those of the high-fidelity simulation. An additional approach was performed using a data-driven model to correct the low-fidelity simulation. In comparison, the differentiable hybrid model showed significant improvements in transient prediction, effectively addressing the limitations of the low-fidelity simulations. The results highlighted the robustness of the differentiable hybrid model in both training approaches. It delivered simulations that were at least 3.8 times faster than high-fidelity models. In the time-step-wise approach, it achieved at least a 39% improvement in accuracy. In the sequence-wise approach, it showed at least an 81% accuracy improvement over the full transient. This approach offers a promising path for improving computational efficiency without compromising accuracy in nuclear reactor simulations, making it suitable for real-time digital twin applications.

42 - ENGINEERING↗
DOE OSTI2023

FORCE Integration with DRAFT and IDAES

Integrated energy systems (IES) combine, in mutually beneficial ways, power from variable renewable energy sources and nuclear power plants (NPP) to produce multiple commodities and improve economic viability under uncertain market conditions. Technical and economic analysis of IES requires modeling of complex processes with software models having enough fidelity to capture real-world dynamics while still being capable of running using reasonable computing resources. The open-source Framework for Optimization of Resources and Economics (FORCE) tool suite, developed at Idaho National Laboratory (INL), has enabled comprehensive modeling and simulation of IES. The capabilities within FORCE include grid portfolio optimization through the Holistic Energy Resource Optimization Network (HERON) and the transient process model analysis library HYBRID, among others. Recent developments for the FORCE toolset have centered on strengthening the flexibility and modularity to link with external models and other available software to enhance IES simulations. Adding versatility to the FORCE toolset improves capability resulting in better techno-economic simulation of nuclear and IES components (both in potential higher fidelity and accuracy to expected performance after deployment). It also helps leverage existing work in the IES field and improve efficiency in national code development. This report focuses on two such endeavors: integration of the Dynamic Reliability Analysis Framework Tool (DRAFT) and the Design Integration and Synthesis Platform to Advance Tightly Coupled Hybrid Energy Systems (DISPATCHES) software packages into FORCE.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Stability analysis of a one-dimensional multiphysics model of a molten salt fast reactor

Reactor designs with a fast neutron spectrum have recently moved into the research focus for possible Generation IV reactor concepts - a representative of which is the molten salt fast reactor (MSFR). In order to assess the safety and reliability of this reactor concept, it is necessary to obtain knowledge of the system behaviour. An important part of this research concerns the dynamical stability of the MSFR. Research regarding the MSFR stability so far has either been using linearized models for stability criteria or only been examining certain transients at fixed parameter values. This work delivers a comprehensive stability analysis for a non-linearized MSFR model, and a wide range of values for all relevant parameters. For this purpose, a one-dimensional MSFR model was set up, taking neutron kinetics and thermal hydraulics in the form of a system of differential equations into account. The stability of this model was investigated by means of the numerical tool MATCONT, which was used to monitor the evolution of a so-called fixed-point solution, here referring to the steady state at operating conditions of the system, while system parameters got varied. The MATCONT analyses showed no loss of stability for any of the considered parameter variations and no solutions that might co-exist in parallel with the steady-state fixed-point solution. Therefore these results indicate a stable fixed point to which all solution transients converge, making the considered MSFR model insusceptible to deviations from the equilibrium. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Quantification of locked mode instability triggered by a change in confinement

Abstract This work presents the first analysis of the disruptive locked mode (LM) triggered by the dynamics of a confinement change. It shows that, under certain conditions, the LM threshold during the transient is significantly lower than expected from steady states. We investigate the sensitivity to a controlled n = 1 error field (EF) activated prior to the L-H transition in the COMPASS tokamak, at q 95 ∼ 3, β N ∼ 1, and using EF coils on the high-field side of the vessel. A threshold for EF penetration subsequent to the L-H transition is identified, which shows no significant trend with density or applied torque, and is an apparent consequence of the reduced intrinsic rotation of the 2/1 mode during this transient phase. This finding challenges the assumption made in theoretical and empirical works that natural mode rotation can be predicted by global plasma parameters and urges against using any parametric EF penetration scaling derived from steady-state experiments to define the EF correction strategy in the entire discharge. Furthermore, even at EFs below the identified penetration threshold, disruptive locking of sawtooth-seeded 2/1 tearing modes is observed after about 30% of L-H transitions without external torque.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Quantifying experimental edge plasma evolution via multidimensional adaptive Gaussian process regression

The edge density and temperature of tokamak plasmas are strongly correlated with energy and particle confinement and their quantification is fundamental to understanding edge dynamics. These quantities exhibit behaviours ranging from sharp plasma gradients and fast transient phenomena (e.g. transitions between low and high confinement regimes) to nominal stationary phases. Analysis of experimental edge measurements therefore require robust fitting techniques to capture potentially stiff spatiotemporal evolution. Additionally, fusion plasma diagnostics inevitably involve measurement errors and data analysis requires a statistical framework to accurately quantify uncertainties. This paper outlines a generalized multidimensional adaptive Gaussian process routine capable of automatically handling noisy data and spatiotemporal correlations. We focus on the edge-pedestal region in order to underline advancements in quantifying time-dependent plasma profiles including transport barrier formation on the Alcator C-Mod tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Defect-Limited Mobility and Defect Thermochemistry in Mixed A-Cation Tin Perovskites: (CH3NH3)1-xCsxSnBr3

Hybrid organic-inorganic semiconductors crystallizing in the perovskite structure present a significant opportunity for realizing defect-tolerant semiconductors. In this work, we examine the solid solution, (CH3NH3)1-xCsxSnBr3, and identify the thermochemistry dictating the intrinsic carrier concentrations and how local structural distortions influences this electronic behavior. This family of compounds exhibits the expected systematic trend in decreasing optical gap with the cesium to methylammonium A-site mixing ratio, x, in the visible region. However, the carrier mobility, as determined from time-resolved microwave conductivity measurements, trends opposite to that expected from first-principles calculations combined with Boltzmann scattering theory calculations of the carrier mobility. We propose that this is a result of increasing carrier scattering with x in (CH3NH3)1-xCsxSnBr3 due to a significant increase in the carrier density with x. By examining the dependence of the carrier density as a function of x, we infer the compositional-dependence of the average enthalpy and nonconfigurational entropy per defect. While diffraction reveals a cubic aristotypic perovskite structure as a function of x at room temperature, the pair distribution functions obtained from synchrotron X-ray total scattering from these materials are better described by symmetry-adapted displacement modes of the Pm3m crystal structure, which we attribute to a large degree of anharmonic dynamics of the atom positions. This analysis shows that CH3NH3+-rich compositions retain mostly linear Sn-Br-Sn bonding environments through the displacements, while Cs+-rich compositions lead to more significantly bent Sn-Br-Sn environments. We propose that these bent bonding arrangements in Cs-rich compositions yield a higher propensity for defect formation. This also provides a rationale for carrier trapping that gives rise to anomalous microwave transients. Together, these results provide insight into the structure-dynamics-properties relationships in this highly anharmonic system with high amplitude atomic motions and low defect formation energies.

defect thermochemistry↗
DOE OSTI2023

The phantom menace of dynamic soft-shorts in solid-state battery research

Solid-state batteries with lithium metal anodes present the highest energy density batteries for applications in electric vehicles, leading to massive R&D investments over the past decade. Although most research focuses on preventing lithium metal dendrites that eventually short the battery, the nature of these shorts remains elusive. Soft-shorts, in particular, receive little attention or are not recognized, even in published data. Here, in this study, we present a comprehensive outline of the detection and analysis of soft -shorts in solid-state lithium metal cells with composite polymer electrolytes as well as a fundamental understanding of the dynamics of soft -shorts. Transient un-shorting of soft -shorts that occurs on the micro-to-millisecond timescale-driven by joule heating, chemical reactivity, and other processes-limits one's ability to determine whether the cell was or is still shorted. We provide numerous experimental methods to detect and analyze soft-shorts in any battery type as a resource to all battery researchers.

25 ENERGY STORAGE↗
DOE OSTI2025

Discovering CO Adsorption and Desorption Pathways from Chemical Reaction Neural Network Modeling of Transient Kinetics Spectroscopy

Here, we demonstrate a data-driven approach to interpreting surface reactions by combining time-resolved gas pulsing infrared spectroscopy with chemical reaction neural networks (CRNNs). Using CO adsorption and desorption on Pd(111) at 460–490 K as a model system, we show how transient kinetic data can reveal detailed reaction mechanisms. Starting with a simple one-species model, we systematically evaluate increasingly complex mechanisms involving hollow and bridge site adsorption. Despite the similar goodness of fit to the same experimental absorbance data, our models predict distinct coverage dynamics for different adsorption sites. Through analysis of spectral peak stability and predicted dynamics, we identify a mechanism in which CO primarily adsorbs on bridge sites followed by rapid conversion to hollow sites as being the most physically consistent with experimental observations. This work provides a framework for extracting mechanistic insights from limited experimental data, demonstrating how machine learning can bridge the gap between transient kinetic measurements and a molecular-level understanding of surface reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Recent Development of Frequency Estimation Methods for Future Smart Grid

The frequency estimated by the Phasor Measurement Unit (PMU) is a critical index of power system status and supports many smart grid applications. The future smart grid features high penetration of renewables and more fast-moving power electronics inverters but raises challenges to the reliable frequency estimation. This article presents three methods to address these challenges. First, an enhanced zero-crossing algorithm was developed to track the fast-changing frequency in system dynamics. Second, we propose a technology that can tolerate the system transient and suppress the outliers. Third, an algorithm was developed to export high time-resolution frequency estimations with minimum computational effort. All of the proposed methods are realized in hardware and compared with classical frequency estimation methods. The testing results indicate that the proposed methods have excellent performance. They can be used in future PMUs and provide reliable and high time resolution data for smart grid applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

GeN-ROM—An OpenFOAM®-based multiphysics reduced-order modeling framework for the analysis of Molten Salt Reactors

This work presents a projection-based multiphysics Model Order Reduction (MOR) framework for the analysis of nuclear systems and its application to parametric simulations of Molten Salt Reactors (MSR). The framework, named GeN-ROM, is developed using OpenFOAM® and employs a Proper Orthogonal Decomposition aided Reduced-Basis technique (POD-RB). It can be used to reduce steady-state and transient multiphysics problems involving parametric fluid dynamics, heat exchange, and neutronics phenomena. For the treatment of structural elements in the hydraulic systems, a porous medium approach has been adopted. The reduction process is data-driven and snapshot information is extracted via POD to learn the solution manifold and to build global spatial basis functions. At the data collection phase, GeN-ROM makes use of the solvers available in GeN-Foam, a similarly OpenFOAM®-based multiphysics framework developed for the analysis of nuclear reactors. The global bases are used both to approximate the solution fields and to project the full-order equations onto lower-dimensional subspaces, thus considerably reducing the number of unknowns in a numerical system. This reduction leads to significant computational speedups, which is ideal for multi-query applications such as uncertainty quantification or design optimization. The developed tool has been tested using a 2D multiphysics model of the Molten Salt Fast Reactor (MSFR) with steady-state and transient scenarios, with speedups on the order of 10 – 10 5 .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

MECHANICAL SHOCK AND VIBRATION ANALYSIS OF SPENT NUCLEAR FUEL CARRIED BY THE ATLAS RAILCAR

Researchers at Pacific Northwest National Laboratory have completed a structural-dynamic analysis of spent nuclear fuel subjected to the mechanical shock and vibration environment that is anticipated during normal conditions of transport in casks carried by the Atlas railcar. The Atlas railcar is a new railcar design that is being developed specifically for the purpose of carrying spent nuclear fuel casks. The analysis used best-estimate railcar dynamics models of the Atlas railcar and considered 17 different spent nuclear fuel transportation cask systems, representing the current fleet of cask options. This work used NUCARS, a specialized railcar dynamics explicit finite element code to calculate railcar dynamic response to prescribed speeds and track configurations. The railcar dynamics models provided cask transient motion for a wide range of speeds and track conditions, generating a relatively large database of potential cask motion. All of the cask motion transients were then applied as loading conditions to LS-DYNA structural-dynamic models of a single fuel rod. The analyses predict that the Equipos Nucleares S.A./U.S. Department of Energy (ENSA/DOE) multimodal transportation test of 2017 provided a relatively stronger vibration environment than is expected from the Atlas railcar. This paper describes the analysis methods, the analysis results, and compares the results of the Atlas transportation analysis to the test results and analyses of the ENSA/DOE multimodal transportation test of 2017.

Klymyshyn, Nicholas A.↗
DOE OSTI2025

Assessing High Burnup U-19Pu-10Zr Fuel Performance against Historical and Modeled Behavior

Advancing the deployment of sodium-cooled fast reactors (SFRs) requires thorough testing of metallic fuel pins under accident conditions to establish safe operational limits of high burnup fuel. To conduct transient testing, a comprehensive understanding of steady-state fuel behavior obtained through both experimental characterization and accurate predictive capabilities is needed. This study comparatively assesses the steady-state irradiation performance of two high burnup U-19Pu-10Zr fuel pins, DP-36 and DP-40, irradiated under prototypic fast reactor conditions in preparation for planned safety testing at the Transient Reactor Test Facility. Since DP-40 was designated for use in the test and DP-36 serves as its sibling pin, non-destructive, engineering-scale post-irradiation examinations (PIE) were conducted on both pins while destructive examinations were performed exclusively on DP-36. The results were then assessed against historical performance data from similar fuel pins irradiated in the Experimental Breeder Reactor-II. Additionally, the steady-state irradiation of each pin was modeled using the BISON fuel performance code to assess the accuracy of current modeling capabilities in predicting the baseline irradiation behavior. Non-destructive examinations included neutron radiography to measure fuel column elongation, gamma scanning to verify pin integrity and fission product migration, and profilometry to assess dimensional changes. Benchmarking against existing PIE data revealed consistent patterns in axial fuel column growth and cladding diametral strain, though both pins exhibited longer low-density “fluff” structures, which can have implications for core reactivity and source term calculations. Destructive examinations on DP-36 included fission gas release analysis and sectioning for optical microscopy, which showed more complex constituent redistribution patterns than the traditionally accepted 3-ring model. The axial evolution of fractional areas and porosities of each of the redistributed zones were quantified and presented. Modeling comparisons showed agreement in fractional fission gas release but consistently overestimated axial and radial swelling and disagreed with measured axial porosity patterns. These conservative overpredictions suggested that the pins would appear closer to failure or operational limits at the start of transient tests, potentially leading to higher strain accumulation during the transient. While conservative estimates provide safety margins, they can negatively impact fuel economics. A review of the swelling models identified areas for improvement in the gaseous swelling, solid swelling, and fuel hot-pressing models when applied to ternary fuel. The results of this study highlight the critical importance of conducting pre-test characterization on both test and sibling pins to accurately capture steady-state fuel behavior, providing a precise baseline for post-test evaluations and essential inputs for transient modeling of the planned experiments. The analysis also revealed significant data gaps that require further investigation to enhance the understanding and prediction of fuel swelling and pore dynamics. Collecting comprehensive data across different irradiation conditions, burnup levels, and fuel compositions are essential for refining existing models and developing mechanistic models for both binary and ternary metallic fuels, ultimately improving the integration of modeling and experimental approaches in accident testing.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Catching the Killer: Dynamic Disorder Design Rules for Small–Molecule Organic Semiconductors

Small-molecule organic semiconductors are promising materials for applications ranging from solar cells to medical sensors. Their nearly infinite design space means that, in theory, it is possible to tailor the material to the exact specifications of a particular application. In reality; however, design rules to improve mobility (μ) remain elusive because of the complex calculations required to understand its limiters. Transient localization theory posits that charge carriers are slowed down by the collective phonon motions, called dynamic disorder, which localize charge carriers temporarily. Traditionally, a mode-by-mode analysis is performed to try and identify “killer” modes. Herein, the flaws are demonstrated with this analysis and present a streamlined simulation workflow that simplifies simulation of dynamic disorder and enables engineering of new molecular structures based on phonon dynamics. This workflow is combined with a novel visualization technique that enables per-atom insights into how μ is limited. Furthermore, this workflow is applied and analyzed to a series of -acenes and a series of BTBT-based molecules. Then design rules are identified in each series that identify possible ways to improve the μ beyond current experimental limits using phonon engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Benchmarking the PCMCI Causal Discovery Algorithm for Spatiotemporal Systems

Causal discovery algorithms construct hypothesized causal graphs that depict causal dependencies among variables in observational data. While powerful, the accuracy of these algorithms is highly sensitive to the underlying dynamics of the system in ways that have not been fully characterized in the literature. In this report, we benchmark the PCMCI causal discovery algorithm in its application to gridded spatiotemporal systems. Effectively computing grid-level causal graphs on large grids will enable analysis of the causal impacts of transient and mobile spatial phenomena in large systems, such as the Earth’s climate. We evaluate the performance of PCMCI with a set of structural causal models, using simulated spatial vector autoregressive processes in one- and two-dimensions. We develop computational and analytical tools for characterizing these processes and their associated causal graphs. Our findings suggest that direct application of PCMCI is not suitable for the analysis of dynamical spatiotemporal gridded systems, such as climatological data, without significant preprocessing and downscaling of the data. PCMCI requires unrealistic sample sizes to achieve acceptable performance on even modestly sized problems and suffers from a notable curse of dimensionality. This work suggests that, even under generous structural assumptions, significant additional algorithmic improvements are needed before causal discovery algorithms can be reliably applied to grid-level outputs of earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Trifluoromethylated Phenanthroline Ligands Reduce Excited-State Distortion in Homoleptic Copper(I) Complexes

Herein, we report the synthesis and excited-state dynamics for a series of homoleptic copper(I) trifluoromethylated phenanthroline complexes with two, three, and four trifluoromethyl functional groups. Our analysis of the steady-state absorbance and emission, transient-absorption spectroscopy, and electronic-structure-theory calculations results enable in-depth analysis of the pseudo-Jahn–Teller distortion inhibition from increased steric hindrance of the trifluoromethyl functional group relative to the prototypical dimethyl phenanthroline complex. Surprisingly, our results demonstrate that the greatest degree of pseudo-Jahn–Teller distortion inhibition is achieved with trifluoromethylation of only the 2 and 9 positions by an unusual combination of steric hindrance and stabilization of a nondistorted 1 MLCT manifold observed by transient kinetic lifetimes and optimized excited-state structures. The intersystem-crossing (ISC) lifetime for the 2,9-bis(trifluoromethyl)-1,10-phenanthroline Cu(I) complex is 69 ps, while the triplet excited-state lifetime and emission quantum yield are 106 ns and 4 × 10 –3 , respectively. Further trifluoromethylation of the phenanthroline yields a greater σ bond inductive withdrawing force on the phenanthroline nitrogens, ultimately resulting in weaker coordination to the copper. Last, the surprising success of the 2,9-bis(trifluoromethyl)-1,10-phenanthroline Cu(I) complex by adjusting both ligand sterics and electronic properties outlines a new strategy for developing long-lived Cu(I) charge-transfer complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dynamics of the transition from the metastable tetragonal st12 to the diamond-cubic phase in germanium characterized by neutron spectroscopy

The complex phase diagram of germanium allows for exotic crystalline phases recoverable from high pressure. Among these, the tetragonal st12 phase is unusual as it shares characteristics with amorphous Ge resulting in desirable band-gap characteristics. Here, we leverage a high neutron flux and large volume pressure capabilities to characterize st12-Ge and its dynamics upon conversion to diamond-cubic Ge with inelastic neutron scattering. Here, we exploit the characteristics of time-of-flight neutron scattering for time-resolved investigations. This analysis may suggest the existence of a transient disordered state upon annealing befitting the known structural relationship between st12-Ge and amorphous Ge, a relationship that can open the potential for band-gap tuning.

Elemental semiconductors↗