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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Operational Experience and Development of a Reliability Model for the ATR Demineralizer System (Slides)

The Advanced Test Reactor (ATR) is a light water reactor with aluminum clad driver fuel. Strict limits are implemented on pH, conductivity, and filterable solids to assure the performance of the driver fuel limit corrosion of the primary coolant system (PCS) pressure boundary components. A bypass demineralizer system is used to maintain PCS coolant within allowable bands for each of the aforementioned variables. Unlike many other reactors, the ATR does not have a filtration system. As such, failure of ion exchange resin in the bypass demineralizer can defeat the purpose of the system and result in high filterable solids in the PCS. Power operations with high filterable solids is prohibited by a technical safety requirement. This paper discusses recent failures of the ATR bypass demineralizer system. The testing and analysis done to deduce the cause of the failures is covered, as well as short term mitigative steps that were taken. To prevent the likelihood of future issues, historical data from the ATR and industry is used to develop a reliability model of the ATR bypass demineralizer system. Evidence of radiolytic decomposition of ion exchange resin was found in the cause investigation. As such, special attention is given to ion exchange resin failure due to high radiation environments. The reliability model is used to develop the ATR testing and maintenance program. Specifically, limits on resin service life are discussed.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2024

Efficient particle control in systems with large density gradients

Simulations of large density gradients present a number of challenges for direct Monte Carlo methods, since they lead to too few particles in dilute regions and prohibitively many in the dense regions. Here, we propose a particle control methodology that gives the user more control of the number of particles per cell by introducing a variable weight for each particle. The proposed scheme is based on the stochastic weighted particle method, requires only small modifications to DSMC, and exactly conserves mass, momentum, and energy. In validation tests of systems with density ratios of order 102-104, we observe 101-102 times less variance in the dilute region compared to a DSMC solution with the same number of system particles, while introducing a moderate additional computational cost.

DSMC↗
DOE OSTI2024

EchemAMR (electro-chemical microsctructure scale models with adaptive meshing) [SWR-23-111]

A 3D microstructure resolving electrochemical transport and interfacial chemistry solver. Electrode microstructure plays an important role in determining the performance of an electrochemical system, e.g. lithium ion battery. EchemAMR is a microstructure scale model that solves the governing equations for ion transport, electrical current continuity, interfacial chemistry and structural mechanics. Complex microstructure geometries from imaging can be directly imported into EchemAMR. A volume fraction based description of the geometry on Cartesian grid with an immersed interface formulation enables simplified meshing and large-scale simulations with millions of degrees of freedom. EchemAMR has been tested against systems with analytic solutions for numerical convergence and highly resolved lithium ion battery microstructures. EchemAMR demonstrates excellent mass conversation and efficient scaling on heterogenous High-Performance Computing (HPC) with central and graphics processing units.

Sitaraman, Hariswaran↗
DOE OSTI2008

Vehicle Technologies Program: Energy Storage R&D (2008 Annual Progress Report)

One of the primary objectives of the Energy Storage effort is the development of durable and affordable advanced batteries (and ultracapacitors) for use in a full range of vehicle applications, from start/stop to full-power HEVs, EVs, and PHEVs. The battery technology development activity spans three areas: system development of full battery systems; benchmark testing of emerging technologies in order to remain abreast of the latest industry developments; and Small Business Innovative Research (SBIR) to fund early-stage R&D for small businesses/entrepreneurs.

25 ENERGY STORAGE↗
DOE OSTI2026

Hierarchical Truncations for Many-Body Expansion Potentials

In this work, a new strategy to truncate high-order terms in the many-body expansion (MBE) is proposed. This new approach, which we call a hierarchical many-body expansion (HMBE), is based on a hierarchical partition of the system into multitier fragments and can in principle be applied to any large molecular system. Numerical tests on a series of (H 2 O) 64 structures are presented, demonstrating satisfactory relative energies between the clusters and binding energies of individual clusters compared with full-cluster calculations, with significantly fewer high-order terms computed than conventional MBE. The hierarchical truncation can be augmented by certain many-body terms for fragments at the interface between the partitions (called “Schengen terms”) to further improve accuracy. This work establishes the HMBE scheme as a promising framework to model very large systems (e.g., proteins), which are naturally built on a hierarchical structure.

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

SMR Containment Cable and Electrical Penetration Assembly System

GAIN Project CRADA Number NFE-21-08839, entitled “SMR Containment Cable and EPA System” was initiated by the partnership of Oak Ridge National Laboratory (ORNL) and Engineered Solutions Group (ESG) to test an ESG-designed Electrical Penetration Assembly and Containment Cabling System Qualified for not only SMR technologies, but also Advanced Reactors design. An Electrical Penetration Assembly (EPA) is a component used to allow electrical power and signal conductors as well as optical fiber through the nuclear reactor’s containment structure while maintaining a pressure barrier. The EPA ensures the containment's integrity both during the normal operation and also accident conditions by providing a sealed passage for power and signals. This project was undertaken to fill the equipment gap of EPA and Cabling Systems that require much more severe environmental requirements than legacy plant applications present due to their smaller containment volumes that result in high energy densities compared to legacy designs. This high energy density results in severe accident environments and also more severe normal operating conditions.This document describes cost effective approaches to qualify a unique EPA for Small Modular Reactor (SMR) technologies as legacy LWR EPA technologies will likely have inherent material performance insufficiencies. The DBA profiles for SMRs (and some Advanced Reactor Technologies) are more severe than the legacy qualification requirements making the design of the qualification testing system challenging as the temperatures and pressures can approach the limits permitted by ASME Pressure Vessel Code, as well as accident temperatures exceeding the capability of polymeric gaskets and dielectrics. Small Modular Reactors are designed to have, as the name suggests, modularity which implies sized for factory fabrication and subsequent assembly at the power plant site. SMR containment is much smaller than a legacy Light Water Reactor containment. The containment walls are likely to be comprised of stainless steel. Qualifying Electrical Penetration Assemblies (EPAs) through these steel vessels are of interest in this work. Methods are presented here that discuss critical safety and cost effectiveness for these SMR EPA’s test systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Cytrics Repository Of Analysis Tools And Engineering Resources

Cybersecurity Testing for Resilient Industrial Control Systems (CyTRICS) is a DOE-funded project that works with vendors to evaluate the cybersecurity of equipment used in US critical infrastructure. In the process of testing systems, CyTRICS researchers often develop custom tools. The tools in this repository were developed during multiple CyTRICS tests to assist with the testing process. They help solve problems encountered by CyTRICS researchers and address uncommon testing subjects for which limited tooling is available. They are useful to other researchers working on similar systems and architectures.

Laird, SutterE↗
DOE OSTI2024

Out-of-Pile Testing and Instrumentation Transient Water Irradiation System

Current initiatives to increase the burnup of conventional nuclear fuels past the approximate 62 GWd/t limit have been spurred on by direct savings to refueling and waste storage. The technical justification for a new license limit requires extensive qualification through experimental testing. Unlike beginning-of-life fuels, high-burnup fuels are more susceptible to fuel fragmentation, relocation, and dispersal (FFRD), therefore more data is needed to characterize fuels under key accident scenarios. The Transient Reactor Test Facility (TREAT) located at the Idaho National Laboratory has developed a testing apparatus architecture to test fuels and claddings at prototypic conditions. The Transient Water Irradiation System (TWIST) is the latest iteration of a testing device capable of conducting loss of coolant accidents (LOCAs) in TREAT. The Out-of-Pile Testing and Instrumentation TWIST (OPTI-TWIST) is an electrically heated device that is analogous to TWIST. OPTI-TWIST allows for detailed instrumentation and thermal-hydraulic characterization. TWIST ultimately aims to conduct the most advanced in-situ diagnostics to evaluate FFRD in a prototypic LOCA. Moreover, it will explore the phenomenological bifurcation of a decay-energy heat up driven LOCA and a stored-energy heat up driven LOCA. The instrumentation suite includes conventional thermocouples and pressure transducers in addition to an electro impedance sensor, an acoustic emission sensor, an optical pressure sensor, and an optical pyrometer. Characterizing these instruments in OPTI-TWIST eliminates complications of irradiation effects while preserving extreme thermal-hydraulic conditions. Finally, benchmarking both devices to a thermal-hydraulic code like the Reactor Excursion and Leak Analysis Program (RELAP)5-3D provides a unique opportunity for iteration. Pre-test predictions and post-test interpretations inform the physical designs, operational procedures, test conditions, and instrumentation types and positions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Enhancing Post-Irradiation Examination (PIE) Efficiency with High-Throughput Experiments

Nuclear materials testing is essential for understanding changes in reactor environments, but traditional methods are costly and time-consuming. High-Throughput Experimentation (HTE) enables rapid screening and optimization of material properties by significantly increasing the number of specimens in the experiment. In this work, HTE methods were employed to irradiate novel materials at the Advanced Test Reactor (ATR) at Idaho National Laboratory. A total of 367 sub-sized tensile specimens were irradiated using the standard capsule design. To facilitate HTE, automated systems such as the Automated Mechanical Testing System were implemented for mechanical testing within hot cell environments, thereby reducing the need for manual interaction with hot cell manipulators and significantly lowering both the cost and duration of experiments. Digital image correlation (DIC) was used to measure displacement during mechanical testing, providing precise, non-contact measurement capabilities. The methodologies developed in this research will support the advancement of HTE techniques for future nuclear materials testing experiments at ATR. This approach allows for more efficient and cost-effective evaluation of new materials, ultimately leading to improved reactor performance, enhanced safety, and extended longevity within the nuclear industry.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Towards intelligent emergency control for large-scale power systems: Convergence of learning, physics, computing and control

Here, this paper has delved into the pressing need for intelligent emergency control in large-scale power systems, which are experiencing significant transformations and are operating closer to their limits with more uncertainties. Learning-based control methods are promising and have shown effectiveness for intelligent power system control. However, when they are applied to large-scale power systems, there are multifaceted challenges such as scalability, adaptiveness, and security posed by the complex power system landscape, which demand comprehensive solutions. The paper first proposes and instantiates a convergence framework for integrating power systems physics, machine learning, advanced computing, and grid control to realize intelligent grid control at a large scale. Our developed methods and platform based on the convergence framework have been applied to a large (more than 3000 buses) Texas power system, and tested with 56 000 scenarios. Our work achieved a 26% reduction in load shedding on average and outperformed existing rule-based control in 99.7% of the test scenarios. The results demonstrated the potential of the proposed convergence framework and DRL-based intelligent control for the future grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Theoretical Investigations of Anharmonic Effects and Phonon Transport in the Cubic Phase of Crystalline Perovskite CsPbCl 3

The role of anharmonic effects on lattice dynamics and thermal transport has been investigated in the cubic phase of the CsPbCl 3 perovskite. Limitations of the harmonic approximation, which lead to phonon instabilities in the Brillouin zone, were addressed based on self-consistent phonon theory in combination with first-principles calculations and by incorporation of frequency renormalization effects from bubble and loop diagrams. This theoretical approach demonstrates significant improvements compared to results obtained using a self-consistent phonon dynamic matrix. Both the cubic-to-tetragonal phase transition temperature as well as the predicted lattice thermal conductivity values show good agreement with selected sets of available experimental data. In conclusion, the accuracy of the predicted thermal conductivity data is also tested against systems significantly larger than those allowed by quantum calculations, by using molecular dynamic simulations with machine-learning force fields.

Lattices↗
DOE OSTI2025

Understanding the Dissolution and Passivation of an Aluminum Electrode during Electrocoagulation of Groundwater Using Neutron and X-ray Reflectometry

An aluminum (Al)-based electrocoagulation (EC) system can effectively remove dissolved silica and hardness in groundwater. The effectiveness of Al-EC in terms of pollutant removal, Faradaic efficiency, and energy consumption depends on the interfacial electrolysis or passivation of the electrode in water. Thus, understanding the electrolysis reaction at the liquid/electrode interface during operation is important for sustainable EC deployment. Here, a continuous flow-through Al-EC system was tested with various groundwater simulants, i.e., chloride (Cl – )-based, sulfate (SO 4 2– )-based, and mixed solutions. High pollutant removal with low energy consumption was observed in Cl – -based groundwater treatment, while low pollutant removal with high energy consumption was observed in SO 4 2– -based groundwater. For example, the required energy per unit mass of Al dosing in SO 4 2– -based groundwater is three times higher than that in Cl – -based groundwater at 10 mA/cm 2 . However, increasing the Cl – concentration significantly reduces this energy demand. In SO 4 2– -based groundwater, the silicate removal efficiency drops from 85.1% to 24.0% compared to that for Cl – -based groundwater, while Mg 2+ and Ca 2+ removal efficiencies decrease to 0.6% from 15.8% and 5.7% from 44.8%, respectively. To better understand this EC performance, we used in situ neutron reflectometry (NR) to examine the interfacial dynamics of Al dissolution and passivation at a 100 nm scale occurring on the surface of the sacrificial Al electrodes during EC. Ex situ X-ray reflectometry (XRR) was also used to support the in situ NR results. Both NR and XRR results revealed that Al dissolution is influenced by the presence of Cl – in the simulants, while a passivating layer forms on the electrode in a SO 4 2– -based solution. In the Cl – -based solution, anodic Al dissolution occurred locally and inhomogeneously across the surface of the Al anode film, resulting in a localized thickness reduction over time. In the SO 4 2– -based solution, no apparent dissolution of the Al anode was identified. Instead, Al underwent oxidation, forming an amorphous Al 2 O 3 surface layer within the Al electrode film that increased in thickness over time. In the mixed solution, both anodic Al dissolution and surface Al 2 O 3 layer formation occurred, indicating that Al dissolution and surface Al 2 O 3 layer formation are attributable to the Cl – and SO 4 2– ions, respectively.

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

Reactivity of Carbonate Solvent Electrolytes on Lithium Silicon Anodes

Silicon (Si) is promising for lithium-ion battery (LIB) anodes due to their high theoretical capacity and low electrochemical potential. However, significant challenges remain, including severe volumetric expansion during cycling and the electrochemical instability of electrolytes, which leads to the formation of a nonuniform solid electrolyte interphase (SEI). To investigate SEI formation mechanisms, computational molecular dynamics simulations offer valuable insights. In this work, we examine the trajectories and charge transfer behavior of lithium hexafluorophosphate (LiPF 6 ) salt with various solvent compositions using density functional theory (DFT) and ab initio molecular dynamics (AIMD). Among the tested electrolyte systems, LiPF 6 with vinylene carbonate (VC) added to ethyl methyl carbonate (EMC) exhibits the lowest reactivity with the Si anode. In contrast, the effects of fluoroethylene carbonate (FEC) and VC depend on whether the primary solvent is EMC alone or a mixture of ethylene carbonate (EC) and EMC. Moreover, we show that electrolyte reactivity varies with the degree of lithiation of the Si anode (LiSi vs Li 15 Si 4 ) and under different charge states. To decouple electrolyte reactivity from surface effects, we analyze the dissociation and formation energies of individual species from solvated configurations. Overall, these first-principles-based findings provide a strategic foundation for electrolyte design to improve cycling stability and extend calendar life in LIBs using Si anodes.

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

Electrocatalysis in CO 2 -Binding Organic Liquids with an Iron Porphyrin

Direct electrochemical upgrading of CO 2 in capture media is an attractive approach to carbon capture that can bypass the energy requirement for the thermal release of pure CO 2 . Here we investigate the electrocatalytic activity of iron(tetraphenylporphyrin) in the presence of organic solvents that convert into ionic liquids upon exposure to CO 2 . Four different solvent systems were tested, all of which capture CO 2 in the form of an alkyl carbonate (or carbamate) anion and an acidic ammonium cation. The electrocatalytic selectivity exhibited a strong dependence on the acidity of the capture medium, with the most basic solvent affording a high selectivity for production of CO instead of H 2 . Experimental and computational studies support a canonical mechanism in which the catalyst reacts with free CO 2 in solution, as opposed to a reaction with the alkyl carbonate that is present in high concentration. Kinetic analysis indicates that the rate-limiting step is changed from C–O protonolysis in traditional solvents to the binding of CO 2 in the capture media. Quantitative 13 C– 13 C EXSY revealed that the dissociation of the alkyl carbonate into free, solvated CO 2 is very rapid (~15 s –1 ) compared to the interconversion of HCO 3 – /CO 2 in aqueous solution. These results underscore the need to understand the mechanism and kinetics for both the release of captured CO 2 and its electrocatalytic conversion.

Carbon Dioxide↗
DOE OSTI2026

Switching speed limits in electrically driven VO 2 structural Mott–Peierls transition

Mott materials are archetypal quantum systems actively explored as next-generation electronic and photonic platforms, with potential applications spanning non-Von Neumann computing, robotics, energy storage, and microwave technologies. Among these, vanadium dioxide (VO 2 ) has emerged as one of the most intensively studied compounds, owing to its sharp, near-room-temperature insulator-to-metal phase transition. VO 2 also serves as a benchmark system for testing cutting-edge theories and experimental techniques. Here, we directly visualize the electrically driven transition dynamics in VO 2 using a microwave-driven, frequency-tunable pulsed transmission electron microscope that combines nanometer spatial and picosecond temporal resolution. Under high-frequency (MHz–GHz) excitation, we capture the ultrafast nucleation, propagation, and dissolution of metallic domains within an operating device over millions of reversible cycles. We observe the ultrafast formation of consistent metallic nuclei beneath the electrodes, followed by the propagation of a structural phase front at 4.54 nm/ns. Our experiments show that phonon-mediated structural recovery ultimately limits reversible switching of VO 2 at GHz frequencies, and that a tunable regime for reversible operation spans from kHz to GHz through device engineering. Beyond VO 2 , our approach provides a powerful framework for probing non-equilibrium structural transformations in correlated and functional materials under realistic electrical stimuli.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantifying motion blur by imaging shock front propagation with broadband and narrowband X-ray sources

Time-integrated radiography using MeV Bremsstrahlung X-ray sources is the norm for imaging during system-level testing of components and structures under dynamic condition. One source of error in the analysis of the time-integrated radiography data sets stems from motion blur which smears out sharp interfaces to a greater degree with longer exposure times, which become necessary to provide sufficient signal-to-noise with low X-ray penetration of objects of interest. To quantify motion blur, a 1D shock wave through PMMA was investigated experimentally at The Dynamic Compression Sector at The Advanced Photon Source (DCS@APS) with tapered broadband and 25.46 ± 1.06 keV narrowband X-rays. Four cameras with different exposure times were used for each experiment to compare the effect that exposure time has on motion blur. In addition, our methodology to accurately simulate motion blur in terms of transmission and shape is presented and compared to our experimental results and quantified. There is a high level of agreement between the experimental and simulation results across the range of data sets investigated in this study with a percent difference range of 0.29–1.31% for the four shots. The methodology of this work serves as a steppingstone towards a physically validated model that could be used in conjunction with experimental results to deconvolve physical parameters, densities, and interfaces of interest in a way that would not be possible with experimental results alone.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

An improved guess for the variational calculation of charge-transfer excitations in large systems

Ab initio quantum-chemical methods that perform well for computing the electronic ground state are not straightforwardly transferable to electronically excited states, particularly in large molecular systems. Wave function theory offers high accuracy, but is often prohibitively expensive. Methods based on time-dependent density functional theory (TD-DFT) are crucially sensitive to the chosen exchange-correlation functional (XCF) parameterization, and system-specific tuning protocols were therefore proposed to address the method's robustness. Methods based on the variational relaxation of the excited-state electron density showcased promising results for the calculation of charge-transfer excitations, but the complex shape of the electronic hypersurface makes convergence to a specific excited state much more difficult than for the ground state when standard variational techniques are applied. We address the latter aspect by providing suitable initial guesses, which we obtain by two separate constrained algorithms. Combined with the squared-gradient minimization algorithm for all-electrons relaxation in a freeze-and-release scheme (FRZ-SGM), we demonstrate that orbital-optimized density functional theory (OO-DFT) calculations can reliably converge to the charge-transfer states of interest even for large molecular systems. We test the FRZ-SGM method on a phenothiazine-anthraquinone CT excitation in a supramolecular Pd(II) coordination cage complex as a function of the cage conformation. This compound has been studied experimentally prior to our work. We compare this freeze-and-release scheme to two XCF reparameterizations, which were recently proposed as low-cost TD-DFT-based alternatives to variational methods. Two dye-semiconductor complexes, which were previously investigated in the context of photovoltaic applications, serve as a second example to investigate the convergence and stability of the FRZ-SGM approach. Our results demonstrate that FRZ-SGM provides reliable convergence for charge-transfer excited states and avoids variational collapse to lower-lying electronic states, whereas time-dependent DFT calculations with an adequate tuning procedure for the range-separation parameter provide a computationally efficient initial estimate of the corresponding energies, with a computational cost comparable to that of configuration-interaction singles (CIS) calculations.

Bogo, Nicola↗
DOE OSTI2024

Preparing angular momentum eigenstates using engineered quantum walks

Coupled angular-momentum eigenstates are widely used in atomic and nuclear physics calculations and are building blocks for spin networks and the Schur transform. To combine two angular momenta J 1 and J 2 , forming eigenstates of their total angular momentum J=J 1 +J 2 , we develop a quantum-walk scheme that does not require inputting O(j 3 ) nonzero Clebsch–Gordan (CG) coefficients classically. In fact, our scheme may be regarded as a unitary method for computing CG coefficients on quantum computers with a typical complexity of O⁡(j) and a worst-case complexity of O⁡(j 3 ). Equivalently, our scheme provides decompositions of the dense CG unitary into sparser unitary operations. Our scheme prepares angular-momentum eigenstates using a sequence of Hamiltonians to move an initial state deterministically to desired final states, which are usually highly entangled states in the computational basis. In contrast with usual quantum walks, whose Hamiltonians are prescribed, we engineer the Hamiltonians in su⁡(2)×su⁡(2), which are inspired by, but different from, Hamiltonians that govern magnetic resonances and dipole interactions. To achieve a deterministic preparation of both ket and bra states, we use projection and destructive interference to double pinch the quantum walks, such that each step is a unit-probability population transfer within a two-level system. We test our state preparation scheme on classical computers, reproducing tables of CG coefficients. Finally, we also implement small test problems on current quantum hardware.

97 MATHEMATICS AND COMPUTING↗