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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Design and Preliminary Experimental Results on a Uniform-Field Test Fixture for Power Flow Experiments

Electrodes that produce a uniform electric field across their surfaces are desired for a variety of high-voltage systems including spark-gap switches and transversely excited atmospheric lasers. Here, the implementation of uniform-field electrodes to a parallel-plate load is described for the study of vacuum power flow under pulsed-power applications. We begin with an overview of general uniform-field geometries, and provide an open-source program that generates these geometries as described by Ernst. Following that, a modification to an existing power-flow experimental platform, that adopts a uniform-field geometry, is introduced and its utility is described. Lastly, preliminary experimental results are presented and future steps are outlined.

Capacitors↗
DOE OSTI2016

Investigation of heat transfer in liquid-metal flows under fusion-reactor conditions

The effect discovered in studying a downward liquid-metal flow in vertical pipe and in a channel of rectangular cross section in, respectively, a transverse and a coplanar magnetic field is analyzed. In test blanket modules (TBM), which are prototypes of a blanket for a demonstration fusion reactor (DEMO) and which are intended for experimental investigations at the International Thermonuclear Experimental Reactor (ITER), liquid metals are assumed to fulfil simultaneously the functions of (i) a tritium breeder, (ii) a coolant, and (iii) neutron moderator and multiplier. This approach to testing experimentally design solutions is motivated by plans to employ, in the majority of the currently developed DEMO blanket projects, liquid metals pumped through pipes and/or rectangular channels in a transvers magnetic field. At the present time, experiments that would directly simulate liquid-metal flows under conditions of ITER TBM and/or DEMO blanket operation (irradiation with thermonuclear neutrons, a cyclic temperature regime, and a magnetic-field strength of about 4 to 10 T) are not implementable for want of equipment that could reproduce simultaneously the aforementioned effects exerted by thermonuclear plasmas. This is the reason why use is made of an iterative approach to experimentally estimating the performance of design solutions for liquid-metal channels via simulating one or simultaneously two of the aforementioned factors. Therefore, the investigations reported in the present article are of considerable topical interest. The respective experiments were performed on the basis of the mercury magneto hydrodynamic (MHD) loop that is included in the structure of the MPEI—JIHT MHD experimental facility. Temperature fields were measured under conditions of two- and one-sided heating, and data on averaged-temperature fields, distributions of the wall temperature, and statistical fluctuation features were obtained. A substantial effect of counter thermo gravitational convection (TGC) on averaged and fluctuating quantities were found. The development of TGC in the presence of a magnetic field leads to the appearance of low-frequency fluctuations whose anomalously high intensity exceeds severalfold the level of turbulence fluctuations. This effect manifest itself over a broad region of regime parameters. It was confirmed that low-energy fluctuations penetrate readily through the wall; therefore, it is necessary to study this effect further—in particular, from the point of view of the fatigue strength of the walls of liquid-metal channels.

42 ENGINEERING↗
DOE OSTI2026

Neural Posterior Estimation for Scalable and Accurate Inverse Parameter Inference in Li-Ion Batteries

Diagnosing the internal state of Li-ion batteries is critical for battery research, operation of real-world systems, and prognostic evaluation of remaining lifetime. By using physics-based models to perform probabilistic parameter estimation via Bayesian calibration, diagnostics can account for the uncertainty due to model fitness, data noise, and the observability of any given parameter. However, Bayesian calibration in Li-ion batteries using electrochemical data is computationally intensive even when using a fast surrogate in place of physics-based models, requiring many thousands of model evaluations. A fully amortized alternative is neural posterior estimation (NPE). NPE shifts the computational burden from the parameter estimation step to data generation and model training, reducing the parameter estimation time from minutes to milliseconds, enabling real-time applications. The present work shows that NPE can infer parameters equally or more accurately than Bayesian calibration, even if it leads to higher voltage reconstruction errors. We also demonstrate that the higher computational costs for data generation are tractable even in high-dimensional cases (ranging from 6 to 27 estimated parameters). The NPE method also offers several interpretability advantages over Bayesian calibration, such as local parameter sensitivity to specific regions of the voltage curve. The NPE method is demonstrated using an experimental fast charge dataset, with parameter estimates validated against measurements of loss of lithium inventory and loss of active material. The implementation is made available in a companion repository (https://github.com/NatLabRockies/BatFIT).

25 ENERGY STORAGE↗
DOE OSTI2021

Data-driven chemical kinetic reaction mechanism for F-24 jet fuel ignition

A data-driven chemical kinetic mechanism for the military version of Jet A, F-24, is developed for numerical simulations of the ignition process. The main purpose of this study is to obtain a practical F-24 mechanism across wide temperature and equivalence ratio ranges, with a particular focus on the negative temperature coefficient and low temperature regions. The new mechanism (ARLMech-HC-F24) is based on the HyChem model of a similar fuel and optimized using a micro-genetic algorithm against an experimental ignition delay data set of the target fuel. The development and optimization processes include reaction selection, population creation, shuffled tournament implementation based on a merit function, and child-individual creation for the next generation. Several techniques and parameters are proposed to generate an accurate mechanism through an efficient process. The newly introduced data-driven mechanism based on these techniques shows better merit value convergence and represents the ignition behavior more accurately than that without the techniques. This practical mechanism is suitable for the numerical simulations of the F-24 or Jet A ignition problem, and the suggested strategies can be employed in similar problems of rate coefficients estimation.

42 ENGINEERING↗
DOE OSTI2022

Verification and validation of the Alternative Nonlinear Two-phase Subchannel (ANTS) code

The Alternative Nonlinear Two-phase Subchannel solver (ANTS) code was written to provide a fast-running, steady-state, pin-resolved modeling and simulation tool for analysis of common boiling water reactor (BWR) geometry and common operating conditions. ANTS has been integrated into the Virtual Environment for Reactor Application (VERA) core simulator software, where it can be used to provide a thermal/hydraulic (T/H) subchannel solution that is then used to provide neutronic feedback as well as perform the fuel depletion and temperature solution. Herein, this paper presents the rigorous analysis performed on the ANTS code, which includes both code and solution verification testing, benchmarking with the existing two-phase subchannel capability in VERA, CTF, and validation testing using popular two-phase experiments such as PWR Sub-channel and Bundle Tests (PSBT), BWR Full-size Fine-mesh Bundle Tests (BFBT), Risø, and FRIGG. This assessment was used to qualify ANTS for its intended applications before its use for core-scale, multiphysics BWR simulations. In general, it was found that agreement with experimental data was good; errors were within the range of experimental data uncertainty. Furthermore, code and solution verification confirmed that the governing equations and the most important closure terms were correctly implemented and behaving as expected.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Subscale maturation of advanced reactor technologies (SMART): A path forward for nuclear thermal propulsion fuel and reactor development

Nuclear Thermal Propulsion (NTP) systems are actively being developed for future crewed missions to Mars. NTP systems excel in missions where both high thrust and high specific impulse are required, but modern NTP systems currently do not have a Technology Readiness Level (TRL) high enough for use in crewed space exploration. TRLs are used to demonstrate the level of rigor with which a component/system has been tested/demonstrated for its intended use. While space systems technology in general must be qualified as a unit, nuclear technology must be first demonstrated to meet qualification level requirements both at the fuel (component) level and the reactor (subsystem) level. Here, in this paper, historic NTP development programs are surveyed to identify a testing and development strategy that can be effectively implemented to allow for NTP reactor development. Based on this strategy, required facilities to enable such activities are identified. Current domestic experimental capabilities to support NTP qualification are limited to separate effects testing of individual components. Separate effects testing is found extensively in historic NTP development efforts but is not sufficient for full fuel and reactor qualification. Combined effects testing allows for an accurate assessment of fuel performance but is not achievable for NTP conditions in existing facilities. Assessment of historic development programs suggests that an intermediate, subscale test facility is necessary to advance NTP TRLs. A solution to meet this need is proposed, namely the Subscale Maturation of Advanced Reactor Technologies (SMART) facility. SMART will mitigate risk to NTP development by enabling performance and reactor physics demonstrations of NTP subsystems. A SMART facility could be built by modifying existing nuclear test facilities, which may potentially enable schedule and cost savings. To pursue reactor qualification beyond the subscale, a new ground test facility will be necessary. This ground test facility should be developed concurrently with SMART to allow for the facility to be operational in time for expedited NTP engine demonstration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. In this work, we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-level non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Machine learning assisted prediction of the Young’s modulus of compositionally complex alloys

We identify compositionally complex alloys (CCAs) that offer exceptional mechanical properties for elevated temperature applications by employing machine learning (ML) in conjunction with rapid synthesis and testing of alloys for validation to accelerate alloy design. The advantages of this approach are scalability, rapidity, and reasonably accurate predictions. ML tools were implemented to predict Young’s modulus of refractory-based CCAs by employing different ML models. Our results, in conjunction with experimental validation, suggest that average valence electron concentration, the difference in atomic radius, a geometrical parameter λ and melting temperature of the alloys are the key features that determine the Young’s modulus of CCAs and refractory-based CCAs. The Gradient Boosting model provided the best predictive capabilities (mean absolute error of 6.15 GPa) among the models studied. Our approach integrates high-quality validation data from experiments, literature data for training machine-learning models, and feature selection based on physical insights. It opens a new avenue to optimize the desired materials property for different engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Alternative uses of a megavolt tandem accelerator for few-keV studies with ion-source SIMS monitoring

We increase the versatility of a tandem electrostatic accelerator by implementing simple modifications to the standard operation procedure. While keeping its ability to deliver MeV ion beams, we show that the experimental setup can (i) provide good quality ion beams in the few-keV energy range and (ii) be used to study ion-beam surface modification with simultaneous secondary ion mass spectrometry. This latter task is accomplished without using any chamber connected to the accelerator exit. We perform mass spectrometry of the few-keV anions produced in the ion source by measuring their neutral counterparts at the accelerator exit with energies up to 1.7 MeV. With an additional modification, a high-current few-keV regime is obtained, using the ion source as an irradiation chamber and the accelerator itself only as a mass spectrometer. As an example of application, we prepare a sample for the study of ion-beam assisted dewetting of a thin Au film on a Si substrate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Maximum power point tracking for a multi-layered piezoelectric heel charger with a levered mechanism toward impact-based energy harvesting

The piezoelectric footstep energy harvester does not always work at its maximum power point when the external load is fixed, as the optimal load changes when the walking excitation alters. Thus, the harvesting efficiency is downgraded largely in real-life scenarios compared to in-lab experiments and theoretical or numerical predictions due to the mismatch between the actual load and the optimal load. To address this issue, the concept of Maximum Power Point Tracking (MPPT) is investigated in this paper and the circuit design is implemented for a multi-layered levered piezoelectric footstep energy harvester (heel charger). The proposed event-driven MPPT circuit interface with a customized buck converter aims to maximize the power gained from daily walking using the heel charger to power a fixed load, such as smart insole or shoes. The MPPT circuit design is conceptually simulated and then tested with the heel charger to further validate if it works at its maximum power point when the frequency of the input excitation alters. Results show that the extracted power from the heel charger connected to a fixed resistance load with MPPT implementation is improved up to 300% compared to the one without MPPT implementation in simulation and up to 180% in the experiment when connected to a fixed load. The difference between simulation and experimental results is due to the optimization of using voltage sources as the heel charger and the control signals (pulse width modulation) from the microcontroller in the simulation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Elastic wave suppression through additively manufactured petal lattice metamaterials

Lattice-core sandwich structure metamaterials are lightweight alternatives to monolithic materials that can present better mechanical, thermal, and energy dampening performance. Manufacturing lattice metamaterials to follow curved surfaces can pose a challenge, as the lattices rely on their geometric orientation to the substrate for their mechanical properties. This work rationally designed a lattice structure where the surface is broken up into “petals” connected to the underlying lattice, which localizes the petals’ impact response. This design opens a pathway for implementation of lattice-core sandwich structures onto complex surface geometries. These petal structures were evaluated for their energy absorption efficiency experimentally by utilizing pressure waves generated with nanosecond lasers and computationally via finite element modeling. The lattice structures exhibited a two-orders-of-magnitude decrease in transmitted pressure compared to their constituent steel at equivalent mass. Furthermore, localizing energy absorption into petal structures provided a 44% reduction in peak load compared to a continuous “single-petal” design.

Sarracino, Alex↗
DOE OSTI2024

Numerical modeling of a proof-of-principle experiment on optical stochastic cooling at an electron storage ring

Cooling of beams circulating in storage rings is critical for many applications including particle colliders and synchrotron light sources. A method enabling unprecedented beam-cooling rates, optical stochastic cooling (OSC), was recently demonstrated in the Integrable Optics Test Accelerator (IOTA) electron storage ring at Fermilab [J. Jarvis , ]. This paper describes the numerical implementation of the OSC process in the particle-tracking program and discusses the validation of the developed model with available experimental data. The model is also employed to highlight some features associated with different modes of operation of OSC. The developed simulation tool should be valuable in guiding future configurations of optical stochastic cooling and, more broadly, modeling self-field-based beam manipulations. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Measurement of U 238 ( n , n ' γ ) cross section data and their impact on reaction models

A better knowledge of (n,xn) reaction cross sections is important for both reaction modeling and energy applications. This article focuses on inelastic scattering of neutrons off 238 U for which improvements are needed to better constrain evaluations and solve inconsistencies in nuclear power reactor calculations. A new precise measurement of (n,xnγ) reaction cross sections on 238 U has been performed at the GELINA (Geel Electron LINear Accelerator) neutron facility operated by EC-JRC-Geel (Belgium) with the GRAPhEME (GeRmanium array for Actinides PrEcise MEasurements) setup. The prompt γ-ray spectroscopy method coupled to time-of-flight measurements is used to extract (n,xnγ) cross section values which can be further combined to infer the total neutron inelastic scattering cross section. Cross section data for 18 γ transitions (five never measured before) are presented and compared to the data in the literature. Here, emphasis is especially given to the uncertainty determination to produce partial cross section data as accurate as possible. Due to intrinsic limitations of the experimental method, the use of additional nuclear structure information coupled with theoretical modeling is required to determine the total (n, n') cross section over the whole neutron energy range. We have investigated modeling aspects of the 238 U(n,n'γ) cross sections related to the description of compound nucleus and preequilibirum mechanisms as well as the discrete part of nuclear structure. Through comparison between experimental and calculated (n,n'γ) cross sections, we pinpoint inaccuracies in the description of specific reaction mechanisms and challenge recently implemented models. This helps improving the whole modeling of the (n, n') reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

SIMBAD : a sequence-independent molecular-replacement pipeline

The conventional approach to finding structurally similar search models for use in molecular replacement (MR) is to use the sequence of the target to search against those of a set of known structures. Sequence similarity often correlates with structure similarity. Given sufficient similarity, a known structure correctly positioned in the target cell by the MR process can provide an approximation to the unknown phases of the target. An alternative approach to identifying homologous structures suitable for MR is to exploit the measured data directly, comparing the lattice parameters or the experimentally derived structure-factor amplitudes with those of known structures. Here, SIMBAD , a new sequence-independent MR pipeline which implements these approaches, is presented. SIMBAD can identify cases of contaminant crystallization and other mishaps such as mistaken identity (swapped crystallization trays), as well as solving unsequenced targets and providing a brute-force approach where sequence-dependent search-model identification may be nontrivial, for example because of conformational diversity among identifiable homologues. The program implements a three-step pipeline to efficiently identify a suitable search model in a database of known structures. The first step performs a lattice-parameter search against the entire Protein Data Bank (PDB), rapidly determining whether or not a homologue exists in the same crystal form. The second step is designed to screen the target data for the presence of a crystallized contaminant, a not uncommon occurrence in macromolecular crystallography. Solving structures with MR in such cases can remain problematic for many years, since the search models, which are assumed to be similar to the structure of interest, are not necessarily related to the structures that have actually crystallized. To cater for this eventuality, SIMBAD rapidly screens the data against a database of known contaminant structures. Where the first two steps fail to yield a solution, a final step in SIMBAD can be invoked to perform a brute-force search of a nonredundant PDB database provided by the MoRDa MR software. Through early-access usage of SIMBAD , this approach has solved novel cases that have otherwise proved difficult to solve.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Wide-Input Voltage Range Two-Stages Auxiliary Power Supply for Medium Voltage Applications

This paper aims to present a two-stages auxiliary power supply (APS) providing 24 V output over a wide input DC voltage range, from 600 V to 2 kV. In this architecture, the medium voltage to low voltage scale is addressed by a simplified DC transformer (DCX) stage while the low voltage tight regulation is proposed to be accomplished in a cascaded second stage. Such architecture provides a simpler approach to the industry for the design of APS in MV applications. The implementation of main building blocks of the APS including the DCX stage, startup circuit and self-powered circuit is described. Experimental results at 1400 V and 100 W are presented.

Magri Kimpara, Marcio↗
DOE OSTI2016

Evaluating Online Global Recovery with Fenix Using Application-Aware In-Memory Checkpointing Techniques

Exascale systems promise the potential for computation at unprecedented scales and resolutions, but achieving exascale by the end of this decade presents significant challenges. A key challenge is due to the very large number of cores and components and the resulting mean time between failures (MTBF) in the order of hours or minutes. Since the typical run times of target scientific applications are longer than this MTBF, fault tolerance techniques will be essential. An important class of failures that must be addressed is process or node failures. While checkpoint/restart (C/R) is currently the most widely accepted technique for addressing processor failures, coordinated, stable-storage-based global C/R might be unfeasible at exascale when the time to checkpoint exceeds the expected MTBF. This paper explores transparent recovery via implicitly coordinated, diskless, application-driven checkpointing as a way to tolerate process failures in MPI applications at exascale. The discussed approach leverages User Level Failure Mitigation (ULFM), which is being proposed as an MPI extension to allow applications to create policies for tolerating process failures. Specifically, this paper demonstrates how different implementations of application-driven in-memory checkpoint storage and recovery compare in terms of performance and scalability. We also experimentally evaluate the effectiveness and scalability of the Fenix online global recovery framework on a production system -the Titan Cray XK7 at ORNL- and demonstrate the ability of Fenix to tolerate dynamically injected failures using the execution of four benchmarks and mini-applications with different behaviors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Rapid Active Power Control of Photovoltaic Systems for Grid Frequency Support

As deployment of power electronic coupled generation such as photovoltaic (PV) systems increases, grid operators have shown increasing interest in calling on inverter-coupled generation to help mitigate frequency contingency events by rapidly surging active power into the grid. When responding to contingency events, the faster the active power is provided, the more effective it may be for arresting the frequency event. This paper proposes a predictive PV inverter control method for very fast and accurate control of active power. This rapid active power control method will increase the effectiveness of various higher-level controls designed to mitigate grid frequency contingency events, including fast power-frequency droop, inertia emulation, and fast frequency response, without the need for energy storage. The rapid active power control method, coupled with a maximum power point estimation method, is implemented in a prototype PV inverter connected to a PV array. The prototype inverter's response to various frequency events is experimentally confirmed to be fast (beginning within 2 line cycles and completing within 4.5 line cycles of a severe test event) and accurate (below 2% steady-state error).

14 SOLAR ENERGY↗