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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Stable excited dication: trapping on the S 1 state of formaldehyde dication after strong field ionization

Combined theoretical and experimental work examines the dynamics of dication formaldehyde produced by strong field ionization. Trajectory surface hopping dynamics on the first several singlet electronic states of the formaldehyde dication are used to examine the relaxation pathways and dissociation channels, while kinetic energy distributions after strong field ionization of formaldehyde and deuterated formaldehyde are used to confirm the theoretical predictions. Here, we find that the first excited state of the formaldehyde dication is stable, neither decays to the ground state nor dissociates, even though the ground state and higher lying states are directly dissociative. The stability of the first excited state is explained by its symmetry which does not allow for radiative or nonradiative transitions to the ground state and by large barriers to dissociate on the excited state surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Flow field characteristics of a 127-pin rod bundle with hexagonal spacer grids

A determination of nominal flow phenomena in liquid metal fast reactor (LMFR) fuel assemblies is critical toward generation-IV reactor development. Axially positioned spacer grids are used to maintain the geometry of hexagonal rod bundles and simultaneously introduce perturbations in the flow. Three-dimensional (3D) printed asymmetric honeycomb spacer grids were installed in a prototypical 127-pin LMFR fuel assembly model to study complex fluid dynamics interactions induced by the spacer grid and rods. To characterize flow dynamics in this intricate geometry, time-resolved particle image velocimetry (TR-PIV) using the matched-index-of-refraction method was employed to obtain non-intrusive velocity measurements for three axial planes (one near-wall and two interior planes) at a Reynolds number of 6000. The statistical TR-PIV results compared sub-channel-dependent normalized time-averaged velocity, velocity fluctuations, Reynolds stress, vorticity, and turbulence kinetic energy distributions. TR-PIV line profiles characterized downstream spacer grid flow dynamics. Two-point spatial and spatial–temporal cross-correlation fields revealed local coherent structures and quantified convection velocities of traveling vortices. Spatial–temporal decomposition using dynamic mode decomposition (DMD) applied to the near-wall vorticity fields extracted turbulent structures and flow instabilities in the wake region of the spacer grid, along with their decay and frequency rates. Reduced-order velocity fields from DMD reconstructions identified the most energy-containing coherent structures persistent in the near-wall region. This research provides experimental data sets and analyses of flow behavior in rod bundles with hexagonal spacer grids. In conclusion, the results are critical toward LMFR design and geometry optimization, crucial for the validation of computational fluid dynamics and reduced-order flow models.

42 ENGINEERING↗
DOE OSTI2024

Dissociative electron attachment studies of gas-phase acetic acid using a velocity map imaging technique

Abstract Advancing instrumentation to explore dissociative electron attachment (DEA) studies allows previously unattainable information to be acquired. Using a newly constructed velocity map imaging spectrometer, we revisited a study on DEA to gas-phase acetic acid. We discuss possible fragmentation channels and compared the corresponding ion yields with previous high electron-energy resolution results. We focus on the channels occurring at higher energies, particularly near 10 eV, and calculate their thermodynamic thresholds. Moreover, we expand previous studies and perform time-sliced imaging near the 10 eV resonance to obtain the kinetic energy distribution of the fragment ions.

Optics↗
DOE OSTI2023

Prompt fission neutron multiplicity in the 239 Pu(n, f) reaction and its energy dependence

Measuring prompt fission neutrons to high precision is an experimental challenge, especially for radioactive fissioning nuclides. However, accurate average multiplicities, $\overline{v}_{p}$, and kinetic energy distributions of prompt fission neutrons are essential for fundamental and applied nuclear physics. We present here a recent measurement of the 239 Pu (n,f) $\overline{v}_{p}$ as a function of the incident-neutron energy, over the range 1-700 MeV. The measurement was performed with a cutting-edge setup and an innovative technique, which allowed to minimize and account for the main sources of bias. An unprecedented precision was therefore achieved. Our data are compared to GEF predictions as well as to evaluated libraries. For the first time, at low energies, the ENDF/B-VIII.0 nuclear data evaluation is validated with an independent measurement and the evaluated uncertainty reduced by up to 60%. This work paves the way to precisely measure prompt fission neutron multiplicities on highly radioactive nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Features of ion generation by a picosecond laser in the range of 10 11 –10 13 W cm -2 power densities

Picosecond lasers (ps-lasers) have significant advantages for the generation of low charge state ions compared to nanosecond lasers because the influence of heat conductivity on a solid target is almost negligible in the case of ps-laser ablation for laser pulse durations less than 10 ps. However, there is no comprehensive data on ion yields for different elements and target irradiation conditions for laser power densities at the target surface around and below 10 13 W cm –2 , which is of interest to our study of such plasmas as a source of low charge state ions for various applications, particularly for external injection of those ions into an Electron Beam Ion Source (EBIS). We investigated ion generation from Al, Ti, Cu, Nb and Ta target elements by a ps-laser with power densities in the range of 10 11 –10 13 W cm –2 at the target surface. A ps-laser with 1.27 mJ maximum energy within an 8 ps pulse and repetition rate up to 400 Hz has been used to generate a laser-ablated plasma. Dependencies of ion current versus time, total charge of registered ions as well as ion kinetic energy distributions are characterized using a Faraday cup. Significant difference in ion current dynamics between first, second and following shots onto the same target spot was found for all five target elements. The total charge of ions registered by the Faraday cup increases linearly with increasing laser pulse energy and is almost independent of the target element and number of shots onto the same target spot for all five target elements studied. The results obtained give us a basis for specification and design of the source of low charge state ions for external injection into EBIS.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Comparing Cetane Number Measurement Methods

Cetane number is one of the most important fuel performance metrics for mixing controlled compression-ignition “diesel” engines, quantifying a fuel’s propensity for autoignition when injected into end-of-compression-type temperature and pressure conditions. The historical default and referee method on a Cooperative Fuel Research (CFR) engine configured with indirect fuel injection and variable compression ratio is cetane number (CN) rating. A subject fuel is evaluated against primary reference fuel blends, with heptamethylnonane defining a low-reactivity endpoint of CN = 15 and hexadecane defining a high-reactivity endpoint of CN = 100. While the CN scale covers the range from zero (0) to 100, typical testing is in the range of 30 to 65 CN. Alternatively, several constant-volume combustion chamber (CVCC)-based cetane rating devices have been developed to rate fuels with an equivalent derived cetane number (DCN) or indicated cetane number (ICN). These devices measure ignition delay for fuel injected into a fixed volume of high-temperature and high-pressure air to simulate end-of-compression-type conditions. In this study, a range of novel fuel compounds are evaluated across three CVCC methods: the Ignition Quality Tester (IQT), Fuel Ignition Tester (FIT), and Advanced Fuel Ignition Delay Analyzer (AFIDA). Resulting DCNs and ICNs are compared for fuels within the normal diesel fuel range of reactivity, as well as very high (~100) and very low DCNs/ICNs (~5). Distinct differences between results from various devices are discussed. This is important to consider because some new, high-efficiency advanced compression-ignition (CI) engine combustion strategies operate with more kinetically controlled distributed combustion as opposed to mixing controlled diffusion flames. These advanced combustion strategies may benefit from new fuel chemistries, but current rating methods of CN, DCN, and ICN may not fully describe their performance. In addition, recent evidence suggests ignition delay in modern on-road diesel engines with high-pressure common rail fuel injection systems may no longer directly correlate to traditional CN fuel ratings. Simulated end-of-compression conditions are compared for CN, DCN, and ICN and discussed in the context of modern diesel engines to provide additional insight. Results highlight the potential need for revised and/or multiple fuel test conditions to measure fuel performance for advanced CI strategies.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Connecting Material Properties and Redox Flow Cell Cycling Performance through Zero-Dimensional Models

Improvements in redox flow battery (RFB) performance and durability can be achieved through the development of new active materials, electrolytes, and membranes. While a rich design space exists for emerging materials, complex tradeoffs challenge the articulation of unambiguous target criteria, as the relationships between component selection and cycling performance are multifaceted. Here, we derive zero-dimensional, analytical expressions for mass balances and cell voltages under galvanostatic cycling, enabling direct connections between material/electrolyte properties, cell operating conditions, and resulting performance metrics (e.g., energy efficiency, capacity fade). To demonstrate the utility of this modeling framework, we highlight several considerations for RFB design, including upper bound estimation, active species decay, and membrane/separator conductivity-selectivity tradeoffs. Furthermore, we also discuss modalities for extending this framework to incorporate kinetic losses, distributed ohmic losses, and multiple spatial domains. Importantly, because the mass balances are solved analytically, hundreds of cycles can be simulated in seconds, potentially facilitating detailed parametric sweeps, system optimization, and parameter estimation from cycling experiments. More broadly, this approach provides a means for assessing the impact of cell components that simultaneously influence multiple performance-defining processes, aiding in the elucidation of key descriptors and the identification of favorable materials combinations for specific applications.

25 ENERGY STORAGE↗
DOE OSTI2021

Study of Ion Generation by a ps-laser for External Injection into Electron Beam Ion Source

We investigated ion generation from Al, Ti, Cu, Nb and Ta target elements by a picosecond-laser in the range of 10 11 – 10 13 W/cm 2 power densities at the target surface. A ps-laser with 1.27 mJ maximum energy within a 8 ps pulse and repetition rate up to 400 Hz has been used to generate a laser-ablated plasma. Dependencies of ion current vs time, total charge of registered ions as well as ion kinetic energy distributions are characterized using a Faraday cup. Significant difference in ion current dynamics between first, second and following shots onto the same target spot was found for all five target elements. The total charge of ions registered by the Faraday cup increase linearly with increasing laser pulse energy and are almost independent on the target element and number of shots onto the same target spot for all five target elements studied. Target craters have been examined using a commercially available microscope (Nikon Eclipse LV150) and crater cross section areas were found to be in the range of 0.0076 – 0.0172 mm 2 within the first five shots onto the same target spot for different target elements. A linear dependence of crater cross section square on laser pulse energy has been observed for the Ta target. Ion energy distributions for all target elements have a plateau or a slight peak in the energy range of 10 - 100 eV and long low-intensity energy tail up to tens of keV.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Energy-dependent optimization of the prompt fission neutron spectrum with CGMF

Throughout the course of FY21, significant effort was put into investigating models within the LANL developed Hauser-Feshbach fission fragment decay code, CGMF, to understand and potentially solve the long-standing challenge of a too-soft prompt fission neutron spectrum, PFNS. Several inputs and models to CGMF were investigated, including the discrete nuclear levels, the optical model potential, level densities, and the fission fragment initial conditions. Some of the global models within CGMF led to a slight hardening of the neutron spectrum—particularly the likely incomplete discrete levels in through which γ-rays decay—but none of the changes where large enough for the tail of the PFNS to reproduce experimental data. A significant hardening of the spectrum tail was observed when the fission fragment initial conditions were optimized based on their sensitivities to the PFNS data for thermal incident neutrons. In this way, the parameters for the CGMF mass and total kinetic energy distributions, along with the spin cutoff factor were adjusted to better reproduce the experimental PFNS measurements. This optimization hardened the tail of the PFNS slightly but led to unphysical mass distributions for the fission fragments before neutron emission. It was clear from the above that we do not expect to be able to produce an evaluation-quality PFNS with CGMF in the near future. Challenges at thermal will persist–and possibly worsen–with increasing incident energy, where more models are needed to completely describe the fission. Basic-science research funding exceeding the amount available and scope of our NCSP funds would be needed to tackle this decade-long challenge impacting many fission-fragment event generator. And, in fact, Amy Lovell won LDRD ECR funding to do so over the next few years. Therefore, we focused in FY22 on extending evaluation capabilities beyond thermal incident neutrons, to take into account the incident energy dependence of the PFNS and fission fragment initial condition distributions in CGMF. We chose to set up the evaluation methodology to perform PFNS evaluations with CGMF across incident-neutron energies, in order to have it readily available for future NCSP evaluations when the PFNS from CGMF has improved. In this report, we outline the evaluation methodology, along with the results of the optimization, including full model calculations with CGMF using the evaluated parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Fluoride-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model

In this report we present work performed in Fiscal Year 2022 that demonstrates the modeling and simulation of a fully coupled neutronics thermal hydraulics reference plant model for a fluoride-cooled high-temperature pebble-bed reactor. The multiphysics model is developed on the Nuclear Regulatory Commission’s Comprehensive Reactor Analysis Bundle (BlueCRAB) available on the Idaho National Laboratory’s high-performance computer, which natively and seamlessly couples Griffin, Pronghorn, and the BISON Multiphysics Object-Oriented Simulation Environment based applications. Griffin provides reactor physics capabilities, including depletion to the equilibrium core, k-eigenvalue, adjoint, and transient. The unique direct equilibrium core capability in Griffin is based on a streamline methodology to spatially deplete the pebbles into burnup groups. Pronghorn solves the porous medium equations for the fluid regions and conduction in the solid regions and incorporates a fluidic diode model to simulate the transition from forced to natural convection during accident scenarios. MOOSE modules solves thermal conduction problems for the pebbles and tristructural isotropic in the pebble-bed core, thus providing the fuel and moderator spatial fields for each pebble burnup group. The neutronics feedback relies primarily on fuel, moderator, and reflector temperatures as as well as the FLiBe salt density. Here, we present results for the uncoupled equilibrium core and perform comparisons to equivalent Monte Carlo models. The power distributions and kinetic parameters obtained with Griffin are consistent with those computed with Griffin. We demonstrate a noticeable improvement with the use of discrete ordinates method (SN) transport. The coupled steady-state equilibrium core provides the initial condition for two time-dependent problems: a control rod withdrawal event and an unprotected loss of flow event. In both cases, the reactor design is self-stabilizing and the solutions are consistent with the expected physics. Although this model is prototypical regarding BlueCRAB’s capabilities, its results are consistent with published work by Kairos Power and other research entities. Significant improvements to the model are planned in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Collaborative Research: Vlasov–Maxwell Simulations to resolve electron heating and dissipation, in quasiperpendicular shocks (Final Technical Report)

The project is to study electron heating at quasi-perpendicular shocks. We have analyzed measurements from the Magnetosphere Multiscale (MMS) spacecraft and particle-in-cell simulations to address the question. One key discovery is that waves and are excited in the shock transition region, which further develop into complicated structures and thin current layers, which contribute to accelerate and heat electrons. We further investigated the excitation and evolution of these waves and structures, and their association with ion and electron dynamics. In addition, the analysis technique of Vlasov equation terms is further applied to study electron dynamics at the dayside magnetopause, to understand the effect of density, velocity and temperature variations on electron distributions and kinetics.

58 GEOSCIENCES↗
DOE OSTI2024

Non-Thermal Solar Wind Electron Velocity Distribution Function

The quiet-time solar wind electrons feature non-thermal characteristics when viewed from the perspective of their velocity distribution functions. They typically have an appearance of being composed of a denser thermal “core” population plus a tenuous energetic “halo” population. At first, such a feature was empirically fitted with the kappa velocity space distribution function, but ever since the ground-breaking work by Tsallis, the space physics community has embraced the potential implication of the kappa distribution as reflecting the non-extensive nature of the space plasma. From the viewpoint of microscopic plasma theory, the formation of the non-thermal electron velocity distribution function can be interpreted in terms of the plasma being in a state of turbulent quasi-equilibrium. Such a finding brings forth the possible existence of a profound inter-relationship between the non-extensive statistical state and the turbulent quasi-equilibrium state. The present paper further develops the idea of solar wind electrons being in the turbulent equilibrium, but, unlike the previous model, which involves the electrostatic turbulence near the plasma oscillation frequency (i.e., Langmuir turbulence), the present paper considers the impact of transverse electromagnetic turbulence, particularly, the turbulence in the whistler-mode frequency range. It is found that the coupling of spontaneously emitted thermal fluctuations and the background turbulence leads to the formation of a non-thermal electron velocity distribution function of the type observed in the solar wind during quiet times. This demonstrates that the whistler-range turbulence represents an alternative mechanism for producing the kappa-like non-thermal distribution, especially close to the Sun and in the near-Earth space environment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Michel Electron Selection with SPINE for DUNE Far Detector Simulation

Michel electrons are a valuable input for particle detector calibration due to their consistent kinetic energy distribution. This report details the evaluation of a Michel electron identification method's application to simulated data from the DUNE (Deep Underground Neutrino Experiment) far detector. This method, which relies on the neural network-based particle classification software SPINE (Scalable Particle Imaging with Neural Embeddings), was developed and calibrated using simulated data for the SBND (Short-Baseline Neutrino Detector) experiment before being applied to simulated DUNE data from a 1x2x6 subset of far detector modules.

Wilson, Dante [Colorado State U.]↗
DOE OSTI2020

Kinetics of the functionalization of mesoporous silica nanoparticles: Implications on surface group distributions, adsorption and catalysis

The post-synthesis functionalization (grafting) kinetics of mesoporous silica nanoparticles (MSN) with organotrimethoxysilanes (R-TMS) is studied via solution 1 H NMR spectroscopy. The process involves a rapid adsorption/ desorption pre-equilibrium followed by reaction of R-TMS with surface silanols. Grafting rates are affected by the functional group in R-TMS. For example, the grafting rate of aminopropyl-trimethoxysilane (AP-TMS) is one order of magnitude higher than other R-TMS. High concentrations of AP-TMS result in substrate-inhibition kinetics, likely due to steric and mobility constraints for reactant alignment at high coverage. The higher rates of AP-TMS grafting indicate a catalytic effect of amine groups. This effect depends on the amine’s basicity and can be used to control the grafting rates and degree of condensation of other R-TMS. Adjusting the rate of mercaptopropyl-trimethoxysilane (MP-TMS) grafting using amines gives MP-MSN materials of varying adsorptive and catalytic activities, illustrated by Pd scavenging experiments and use of Pd@MP-MSN as catalysts for a Suzuki-Miyaura cross-coupling reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Marginal stability constraint on runaway electron distribution

High-frequency kinetic instabilities of the strongly anisotropic runaway electrons (RE) can enhance the pitch-angle scattering of the runaways significantly. This wave-induced scattering can easily prevail over runaway scattering on high-Z impurities. In a steady state, collisional damping balances the kinetic drive of the unstable waves, keeping the RE distribution function at marginal stability. The marginal stability constraint limits the achievable RE densities and the shape of the RE distribution function. In this study, we consider whistler and compressional Alfvén waves as the primary source of enhanced elastic scattering of the runaways. By balancing the anomalous Doppler resonance drive with the collisional wave damping, we find the RE distribution function in the ultra-relativistic range of the phase space. We also derive an expression for the spectral energy density of the waves. We show that the power needed to compensate for the wave dissipation is negligible compared to the work of the electric field. The latter is in balance with the synchrotron losses of the runaway electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

An out-of-distribution-aware autoencoder model for reduced chemical kinetics

While detailed chemical kinetic models have been successful in representing rates of chemical reactions in continuum scale computational fluid dynamics (CFD) simulations, applying the models in simulations for engineering device conditions is computationally prohibitive. To reduce the cost, data-driven methods, e.g., autoencoders, have been used to construct reduced chemical kinetic models for CFD simulations. Despite their success, data-driven methods rely heavily on training data sets and can be unreliable when used in out-of-distribution (OOD) regions (i.e., when extrapolating outside of the training set). In this paper, we present an enhanced autoencoder model for combustion chemical kinetics with uncertainty quantification to enable the detection of model usage in OOD regions, and thereby creating an OOD-aware autoencoder model that contributes to more robust CFD simulations of reacting flows.Here, we first demonstrate the effectiveness of the method in OOD detection in two well-known datasets, MNIST and Fashion-MNIST, in comparison with the deep ensemble method, and then present the OOD-aware autoencoder for reduced chemistry model in syngas combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Thermal feedback coupling in a transient Monte Carlo high-order/low-order scheme

Transient simulations of nuclear systems face the computational challenge of resolving both space and time during reactivity changes. A common strategy for tackling this issue is to split the neutron flux into shape and amplitude functions. This split can be solved with high- order/low-order methods. While this multi-fidelity approach has traditionally been reserved for deterministic methods, it is also possible to implement in Monte Carlo as an efficient alternative to Dynamic Monte Carlo. This work implements the frequency transform method with thermal feedback in high-order/low-order Monte Carlo by blending static coupling methods such as single-batch Monte Carlo, with a simple thermal-fluids calculation. While previous work focused solely on prescribed transients, the addition of time-dependent thermal-fluids allows transients to be self-propagating. Tests were run in a fluids-initiated transient to showcase the basic functionalities of this methodology. Preliminary results behave as expected, paving the way for studying more sophisticated thermal-fluids coupling methods. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗