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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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DOE OSTI2025

Planetesimal Impact Vapor Plumes and Nebular Shocks Form Chondritic Mixtures

The origin of chondrules and the chondritic sedimentary rocks that dominate the meteoritic record is a long-standing problem in planetary science. Here, we develop a physical model for the formation of chondritic mixtures as an outcome of vaporizing collisions between planetesimals that were dynamically excited by the growth and migration of planets. We present calculations of nebular shock waves generated by impact vapor plumes and focus on aspects of the plume interaction with the nebular gas and dust that have been neglected in previous studies of impact ejecta. We find that when water dominates the vapor, the plumes are relatively cool. However, the plume expansion is supersonic and can drive strong shock waves in the dusty nebular gas. Portions of these nebular shock fronts initially melt nebular dust, forming chondrules that are coupled to the moving front. As the shock front expands and cools, the chondrules solidify, while the shock front entrains additional dust. Eventually, the plume expansion stalls and then hydrodynamically collapses, turbulently mixing variably processed dust and size-sorted chondrules. For probable impact parameters and nebular conditions during giant planet growth and migration, the impact-generated mixtures have characteristics that span the range observed in chondritic meteorites, providing an environment for rapid formation of chondritic assemblages after chondrule formation. Our impact vapor and nebular shocks model, named the IVANS model, links chondrule formation to the overall context of planet formation and provides a framework for interpreting the detailed chronological and geochemical record contained in chondritic meteorites.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗
DOE OSTI2022

Effects of non-thermal termolecular reactions on detonation development in hydrogen (H 2 )/methane (CH 4 ) - air mixtures

The binary fuel blend of H 2 /CH 4 is one of the most promising hydrogen-enriched hydrocarbon fuels in spark-ignition (SI) engines. Yet, the undesirable phenomenon of super-knock, which can severely and in-stantaneously damage an SI engine, limits its widespread adoption. Moreover, there is still a lack of con-sensus on the precise mechanism by which this phenomenon occurs i.e. via flame acceleration or spon-taneous ignition, despite numerous previous investigations. At the same time, recent studies [M. P. Burke, S. J. Klippenstein, Nat. Chem. 9 (2017) 1078 -1082, Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522] have demonstrated a high probability of occurrence of non-thermal reactions in premixed flames of such H 2 /CH 4 fuel blends with air due to the presence of non-trivial amounts of highly reactive radicals including H, O and OH apart from O 2 . The present study focuses on the evolution of an initial deflagration front to a detonation wave in H 2 /CH 4 - air mixtures under SI engine relevant conditions through fully resolved, constant volume 1D simulations with and without non-thermal reactivity. Non-thermal reactions were included in the macroscopic kinetics model as chemically termolecular reactions facilitated by the H + CH 3 and H + OH radical-radical recombination and the H + O 2 radical-molecule association reactions. Further, the nonthermal reactions result in a corresponding decrease in the reaction fluxes of the incipient recombination/association reactions. Therefore, an additional set of simulations were performed by applying corrections to the respective incipient recombination/association rate constants using the methodology demonstrated by Tao et al. [Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522]. Compared to the baseline case, the onset of spontaneous ignition in the end-gas region was observed to be delayed in the presence of non-thermal termolecular reactions. Concurrently, the developing detonation was observed to be significantly stronger. In contrast, applying corrections to the recombi-nation/association rate constants resulted in a completely different behavior. Specifically, detonation was observed to occur due to self acceleration of the primary flame in the absence of spontaneous ignition in the end-gas region. Sensitivity analysis was performed to quantify the effects of non-thermal reactions on the duration of heat release rate and thereby the mechanism of detonation formation. In addition, chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions re-sponsible for the observed results.

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

Electron generation and multiplication at the initial stage of nanosecond breakdown in water

Electrical breakdown of liquid dielectrics under nanosecond pulsed high voltage has been investigated extensively in the last decade. Prior studies have focused on either experimental characterization of the breakdown process and discharge plasma or formulation/verification of the electrostrictive cavitation mechanism of the breakdown initiation. There remain knowledge gaps toward a clear physical picture of how the first plasma is generated in a region saturated by nanoscale cavities created by electrostrictive forces in inhomogeneous fields at the nanosecond timescale. Initial plasma results from the multiplication of primary electrons that gain energy collisionlessly in the cavities to cause collisional ionization of water molecules on the cavity walls. This paper quantitatively discusses the possible sources of primary electrons that seed the plasma discharge. Electron detachment from hydroxide is shown to be the most probable and sustainable electron source. Using numerical modeling, this study demonstrates the plausibility of an electron multiplication mechanism involving two neighboring cavities. The drift of hydrated electrons from one cavity to the next is the rate-limiting step and sets the minimum electric field requirement. Furthermore, this work will inform subsequent experimental studies and have implications in various applications such as plasma sources in biomedical applications, cavitation study, and insulation of pulsed power equipment.

42 ENGINEERING↗
DOE OSTI2023

Bottom-up synthesis of mesoscale nanomeshes of graphene nanoribbons on germanium

The synthesis of functional graphene nanostructures on Ge(001) provides an attractive route toward integrating graphene-based electronic devices onto complementary metal oxide semiconductor-compatible platforms. In this study, we leverage the phenomenon of the anisotropic growth of graphene nanoribbons from rationally placed graphene nanoseeds and their rotational self-alignment during chemical vapor deposition to synthesize mesoscale graphene nanomeshes over areas spanning several hundred square micrometers. Lithographically patterned nanoseeds are defined on a Ge(001) surface at pitches ranging from 50 to 100 nm, which serve as starting sites for subsequent nanoribbon growth. Rotational self-alignment of the nanoseeds followed by anisotropic growth kinetics causes the resulting nanoribbons to be oriented along each of the equivalent, orthogonal Ge < 110 > directions with equal probability. As the nanoribbons grow, they fuse, creating a continuous nanomesh. In contrast to nanomesh synthesis via top-down approaches, this technique yields nanomeshes with atomically faceted edges and covalently bonded junctions, which are important for maximizing charge transport properties. Additionally, we simulate the electrical characteristics of nanomeshes synthesized from different initial nanoseed-sizes, size-polydispersities, pitches, and device channel lengths to identify a parameter-space for acceptable on/off ratios and on-conductance in semiconductor electronics. The simulations show that decreasing seed diameter and pitch are critical to increasing nanomesh on/off ratio and on-conductance, respectively. With further refinements in lithography, nanomeshes obtained via seeded synthesis and anisotropic growth are likely to have superior electronic properties with tremendous potential in a multitude of applications, such as radio frequency communications, sensing, thin-film electronics, and plasmonics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Environmental Conditions Affecting Global Mesoscale Convective System Occurrence

Abstract The ERA5 environments of mesoscale convective systems (MCSs), tracked from satellite observations, are assessed over a 20-yr period. The use of a large set of MCS tracks allows us to robustly test the sensitivity of the results to factors such as region, latitude, and diurnal cycle. We aim to provide novel information on environments of observed MCSs for assessments of global atmospheric models and to improve their ability to simulate MCSs. Statistical analysis of all tracked MCSs is performed in two complementary ways. First, we investigate the environments when an MCS has occurred at different spatial scales before and after MCS formation. Several environmental variables are found to show marked changes before MCS initiation, particularly over land. The vertically integrated moisture flux convergence shows a robust signal across different regions and when considering MCS initiation diurnal cycle. We also found spatial scale dependence of the environments between 200 and 500 km, providing new evidence of a natural length scale for use with MCS parameterization. In the second analysis, the likelihood of MCS occurrence for given environmental conditions is evaluated, by considering all environments and determining the probability of being in an MCS core or shield region. These are compared to analogous non-MCS environments, allowing discrimination between conditions suitable for MCS and non-MCS occurrence. Three environmental variables are found to be useful predictors of MCS occurrence: total column water vapor, midlevel relative humidity, and total column moisture flux convergence. Such relations could be used as trigger conditions for the parameterization of MCSs, thereby strengthening the dependence of the MCS scheme on the environment. Significance Statement Large storm systems called mesoscale convective systems form across Earth. These are collections of thunderstorms, with associated high-level clouds that produce substantial, lighter rainfall and modulate Earth’s energy balance. They produce hazardous weather conditions, such as floods and high winds, and are responsible for a high percentage of rainfall in many regions globally. We investigate the environmental conditions under which they form, so that we can understand the spatial extent of the environment which is important for their formation, and also where and when the effects of these storms might be felt. The novel information generated here should help improve the representation of these storms in weather and climate models, improving the prediction of rainfall, thunderclouds, and high-level clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Development Principles for Thermal-Spectrum Molten-Salt Breeder Reactors

Thermal-spectrum molten-salt breeder reactors (MSBRs) have potentially highly advantageous characteristics. This paper provides guiding principles to increase the probability of realizing their potential in future deployments. The guiding principles range from specific technology recommendations, to means to minimize the impact of current nuclear supply chain issues, to approaches to decreasing the difficulty of safety adequacy assessment, to methods to minimize proliferation vulnerability. The most substantial overall recommendation, however, is to initiate a modern, thermal-spectrum MSBR development program.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

The effect of initial conditions on mixing transition of the Richtmyer–Meshkov instability

We investigate the late-time Richtmyer–Meshkov instability (RMI) growth of sinuous perturbations on an air/sulphur hexafluoride interface (Atwood number, A ~ 0.67 ) subjected to a Mach 1.2 planar shock wave at Los Alamos National Laboratory's vertical shock tube facility. Interface perturbations are established using a novel membraneless technique where cross-flowing air and SF 6 separated by an oscillating splitter plate create a perturbed density interface. The interface formed has multi-modal features and residual small perturbations, however, a dominant mode is still noticeable. The late-time perturbation growths scale with $ka_0$ initial conditions (where $k$ is the wavenumber and $a_0$ is the initial amplitude of the dominant mode) as measured at the pre-shock interface. Past nonlinear models based on potential-flow theory, heuristic/interpolation approaches, Padé approximants and numerical simulations are evaluated against present experimental results. Accounting for an explicit $ka_0$ dependence in Sadot et al.'s model, we propose an empirical rational function that captures the asymptotic behaviour of perturbation growth for a broad range of initial conditions ( 0.30 $≤ ka_0 ≤$ 0.86 ). The onset of mixing transition and its initial condition dependence are investigated with respect to the minimum state criterion ($Re =$ 1.6 $\times$ 10 5 ) for unsteady flows by Zhou. Earlier mixing transitions for higher ka0 initial conditions are noted from local and global Reynolds number estimates which are corroborated by the existence of an inertial sub-range and formation of mixing regions indicating the physical significance of the minimum state criterion in RMI flows. The transition is accompanied by the increasing teapot-like appearance of joint probability density functions of $p–q$ (invariants of the reduced velocity gradient tensor), establishing the technique as a useful tool for turbulence detection in two-dimensional diagnostics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Particle-number distribution in large fluctuations at the tip of branching random walks

Here, we investigate properties of the particle distribution near the tip of one-dimensional branching random walks at large times t , focusing on unusual realizations in which the rightmost lead particle is very far ahead of its expected position, but still within a distance smaller than the diffusion radius ~$\sqrt{t}$. Our approach consists in a study of the generating function $G_{Δx}(λ) = Σ_n$ ${λ^n}p_n(Δx)$ for the probabilities $p_n(Δx)$ of observing $\textit{n}$ particles in an interval of given size $Δ\textit{x}$ from the lead particle to its left, fixing the position of the latter. This generating function can be expressed with the help of functions solving the Fisher-Kolmogorov-Petrovsky-Piscounov (FKPP) equation with suitable initial conditions. In the infinite-time and large-$Δ\textit{x}$ limits, we find that the mean number of particles in the interval grows exponentially with $Δ\textit{x}$, and that the generating function obeys a nontrivial scaling law, depending on $Δ\textit{x}$ and λ through the combined variable $[Δx — f(λ)]^3 / Δx^2$, where $\textit{f}$(λ) ≡ – ln(1 – λ) – ln [– ln(1 – λ)]. From this property, one may conjecture that the growth of the typical particle number with the size of the interval is slower than exponential, but, surprisingly enough, only by a subleading factor at large Δ$\textit{x}$. The scaling we argue is consistent with results from a numerical integration of the FKPP equation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Constrained Deep Reinforcement Learning for Energy Sustainable Multi-UAV Based Random Access IoT Networks With NOMA

In this paper, we apply the Non-Orthogonal Multiple Access (NOMA) technique to improve the massive channel access of a wireless IoT network where solar-powered Unmanned Aerial Vehicles (UAVs) relay data from IoT devices to remote servers. Specifically, IoT devices contend for accessing the shared wireless channel using an adaptive p-persistent slotted Aloha protocol; and the solar-powered UAVs adopt Successive Interference Cancellation (SIC) to decode multiple received data from IoT devices to improve access efficiency. To enable an energy-sustainable capacity-optimal network, we study the joint problem of dynamic multi-UAV altitude control and multi-cell wireless channel access management of IoT devices as a stochastic control problem with multiple energy constraints. We first formulate this problem as a Constrained Markov Decision Process (CMDP), and propose an online model-free Constrained Deep Reinforcement Learning (CDRL) algorithm based on Lagrangian primal-dual policy optimization to solve the CMDP. Extensive simulations demonstrate that our proposed algorithm learns a cooperative policy in which the altitude of UAVs and channel access probability of IoT devices are dynamically controlled to attain the maximal long-term network capacity while ensuring energy sustainability of UAVs, outperforming baseline schemes. The proposed CDRL agent can be trained on a small network, yet the learned policy can efficiently manage networks with a massive number of IoT devices and varying initial states, which can amortize the cost of training the CDRL agent.

42 ENGINEERING↗
DOE OSTI2024

A Pseudoreversible Normalizing Flow for Stochastic Dynamical Systems with Various Initial Distributions

Here, we present a pseudoreversible normalizing flow method for efficiently generating samples of the state of a stochastic differential equation (SDE) with various initial distributions. The primary objective is to construct an accurate and efficient sampler that can be used as a surrogate model for computationally expensive numerical integration of SDEs, such as those employed in particle simulation. After training, the normalizing flow model can directly generate samples of the SDE’s final state without simulating trajectories. The existing normalizing flow model for SDEs depends on the initial distribution, meaning the model needs to be retrained when the initial distribution changes. The main novelty of our normalizing flow model is that it can learn the conditional distribution of the state, i.e., the distribution of the final state conditional on any initial state, such that the model only needs to be trained once and the trained model can be used to handle various initial distributions. This feature can provide a significant computational saving in studies of how the final state varies with the initial distribution. Additionally, we propose to use a pseudoreversible network architecture to define the normalizing flow model, which has sufficient expressive power and training efficiency for a variety of SDEs in science and engineering, e.g., in particle physics. We provide a rigorous convergence analysis of the pseudoreversible normalizing flow model to the target probability density function in the Kullback–Leibler divergence metric. Numerical experiments are provided to demonstrate the effectiveness of the proposed normalizing flow model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Identifiability and characterization of transmon qutrits through Bayesian experimental design

Robust control of a quantum system is essential to utilize the current noisy quantum hardware to its full potential, such as quantum algorithms. To achieve such a goal, a systematic search for an optimal control for any given experiment is essential. The design of optimal control pulses requires accurate numerical models and, therefore, accurate characterization of the system parameters. We present an online Bayesian approach for quantum characterization of qutrit systems, which automatically and systematically identifies optimal experiments that provide maximum information on the system parameters, thereby greatly reducing the number of experiments that need to be performed on the quantum testbed. Unlike most characterization protocols that provide point-estimates of the parameters, the proposed approach is able to estimate their probability distribution. The applicability of the Bayesian experimental design technique was demonstrated on test problems, where each experiment was defined by a parameterized control pulse. In addition to this, we also present an approach for iterative pulse extension, which is robust under uncertainties in transition frequencies and coherence times, and shot noise, despite being initialized with wide uninformative priors. Furthermore, we provide a mathematical proof of the theoretical identifiability of the model parameters and present conditions on the quantum state under which the parameters are identifiable. The proof and conditions for identifiability are presented for both closed and open quantum systems using the Schrödinger equation and the Lindblad master equation, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Capture and migration of Jupiter and Saturn in mean motion resonance in a gaseous protoplanetary disc

Here, we study the dynamical evolution of Jupiter and Saturn embedded in a gaseous, solar nebula-type disc by means of hydrodynamics simulations with the FARGO2D1D code. We study the evolution for different initial separations of the planets’ orbits, Δa SJ , to investigate whether they become captured in mean motion resonance (MMR) and the direction of the subsequent migration of the planet (inwards or outwards). We also provide an assessment of the planet’s orbital dynamics at different epochs of Saturn’s growth. We find that the evolution of initially compact orbital configurations is dependent on the value of Δa SJ . This implies that an evolution as that proposed in the Grand Tack model depends on the precise initial orbits of Jupiter and Saturn and on the time-scales for their formation. Capture in the 1:2 MMR and inward or (nearly) stalled migration are highly favoured. Within its limits, our work suggests that the reversed migration, associated with the resonance capture of Jupiter and Saturn, may be a low-probability evolutionary scenario, so that other planetary systems with giant planets are not expected to have experienced a Grand Tack-like evolutionary path.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Oxygen Adsorption, Subsurface Oxygen Layer Formation and Reaction with Hydrogen on Surfaces of a Pt–Rh Alloy Nanocrystal

The oxygen adsorption and its catalytic reaction with hydrogen on Pt–Rh single crystals were studied at the nanoscale by Field Emission Microscopy (FEM) and Field Ion Microscopy (FIM) techniques at 700 K. Both FEM and FIM use samples prepared as sharp tips, apexes of which mimic a single nanoparticle of catalyst considering their similar size and morphology. Oxygen adsorption on Pt-17.4 at.%Rh samples leads to the formation of subsurface oxygen, which is manifested in the field emission (FE) patterns: for O2 exposure of ~3 Langmuir (L), {113} planes appear bright in the emission pattern, while for higher oxygen doses, i.e. 84 L, the bright regions correspond to the high index planes between the {012} and {011} planes. Formation of subsurface oxygen is probably accompanied by a surface reconstruction of the nanocrystal. The subsurface oxygen can be effectively reacted off by subsequent exposure of the sample to hydrogen gas at 700 K. The hydrogenation reaction was observed as a sudden, eruptive change of the brightness seen on the FE pattern. This reaction resulted in the recovery of the initial field emission pattern characteristic of a clean tip, with {012} facets being the most visible. It was shown that the oxygen accumulation-reduction process is completely reversible. The obtained results indicate that the presence of subsurface species must be considered in the description of reactive processes on Pt–Rh catalysts.

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

Quantifying the Variation in the Number of Donors in Quantum Dots Created Using Atomic Precision Advanced Manufacturing

Atomic-precision advanced manufacturing enables unique silicon quantum electronics built on quantum dots fabricated from small numbers of phosphorus dopants. The number of dopant atoms comprising a dot plays a central role in determining the behavior of charge and spin confined to the dots and thus overall device performance. Here in this work, we use both theoretical and experimental techniques to explore the combined impact of lithographic variation and stochastic kinetics on the number of P incorporations in quantum dots made using these techniques and how this variation changes as a function of the size of the dot. Using a kinetic model of PH3 dissociation augmented with novel reaction barriers, we demonstrate that for a 2 × 3 silicon dimer window the probability that no donor incorporates goes to zero, allowing for certainty in the placement of at least one donor. However, this still comes with some uncertainty in the precise number of incorporated donors (either one or two), and this variability may still impact certain applications. We also examine the impact of the size of the initial lithographic window, finding that the incorporation fraction saturates to δ-layer-like coverage as the circumference-to-area ratio decreases. We predict that this incorporation fraction depends strongly on the dosage of the precursor and that the standard deviation of the number of incorporations scales as ~√n, as would be expected for a sequence of largely independent incorporation events. Finally, we characterize an array of 36 experimentally prepared multidonor 3 × 3 nm lithographic windows with scanning tunneling microscopy, measuring the fidelity of the lithography to the desired array and the final location of PH x fragments within these lithographic windows. We use our kinetic model to examine the expected variability due to the observed lithographic error, predicting a negligible impact on incorporation statistics. We find good agreement between our model and the inferred incorporation locations in these windows from scanning tunneling microscope measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

FY24 Progress Report: Disposition of Cracks & Features Observed in the Inner Can Closure Weld Region (ICCWR) of the 3013 Package

The long-term integrity of the 3013 containers is of interest for the safe storage of Pu materials. Although the 3013 standard embodies multiple barrier concept, the integrity of the inner container is considered to be crucial since it protects the Safety Class outer container from its contents. The container is designed to withstand high pressures that could result from the complete radiolysis of the maximum water content permissible by the 3013 standard. Shelf-life studies and destructive examination have not found high gas pressures but have found that corrosive gases are generated. Pitting and stress corrosion cracking (SCC) are considered to be critical corrosion modes for the performance of the inner container and have been observed during destructive examinations. Considerable research has been conducted on the possibility of aqueous electrolytes condensing on the inner container that can promote SCC. These studies indicate the uncertainties surrounding the formation of corrosive environments and the corrosion behavior of container materials. In this initial report, a Bayesian network (BN) model is described that can consider the uncertainties and the causal connections between various factors influencing the corrosion modes of the inner container. The BN model is preliminary and provides an initial framework to identify the necessary information. The report also provides initial experimental results on the electrochemical behavior of stainless steels in anticipated condensed environments from gas phase migration of acidic gases. The experimental results are consistent with the corrosion model. Recommendation for further work on the BN model include assembling an expert group to provide input to the BN structure and quantification of the conditional probability matrix, experimental studies to characterize the microstructure of the container, electrochemical studies to identify critical potentials for localized corrosion and SCC, and crack growth rate studies

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Phase-space sensitivity (weight functions) of 3 MeV proton diagnostics

Abstract The weight function W ( X ) is a diagnostic sensitivity to phase-space variables X that relates the measured signal C to the distribution function F ( X ) through the equation C = ∫ W ( X ) F ( X ) d X . In the present work, an algorithm to calculate W for a diagnostic that measures 3 MeV protons produced in d(d,p)t fusion reactions between a fast ion and a thermal deuteron is developed. The emitted protons escape the tokamak on curved orbits and are detected. These curved orbits constitute effective diagnostic ‘sightlines’. The presented algorithm accounts for the complications associated with these curved sightlines. An initial calculation of time-reversed proton orbits computes effective solid angles and sightlines for the relevant range of incident proton velocity vectors. These precomputed orbits are then used within the framework of FIDASIM (2020 Plasma Phys. Cont. Fusion 62 105008) to calculate the reactivity averaged over the thermal distribution of the ‘target’ deuterons and the probability that a fast ion of specified energy and pitch has a gyroangle that is consistent with the kinematic equations along each of the sightlines. Comparisons with analytic formulas and with independent calculations for the Mega Amp Spherical Tokamak 3 MeV proton diagnostic verify the algorithm.

Physics↗
DOE OSTI2021

A massive open cluster hiding in full sight

ABSTRACT Obscuration and confusion conspire to limit our knowledge of the inner Milky Way. Even at moderate distances, the identification of stellar systems becomes compounded by the extremely high density of background sources. Here, we provide a very revealing example of these complications by unveiling a large, massive, young cluster in the Sagittarius arm that has escaped detection until now despite containing more than 30 stars brighter than G = 13. By combining Gaia DR2 astrometry, Gaia and 2MASS photometry, and optical spectroscopy, we find that the new cluster, which we name Valparaiso 1, located at $\sim 2.3\,$ kpc, is about 75 Ma old and includes a large complement of evolved stars, among which we highlight the 4 d classical Cepheid CM Sct and an M-type giant that probably represents the first detection of an asymptotic giant branch star in a Galactic young open cluster. Although strong differential reddening renders accurate parameter determination unfeasible with the current data set, direct comparison to clusters of similar age suggests that Valparaiso 1 was born as one of the most massive clusters in the solar neighbourhood, with an initial mass close to $10^{4}\, \mathrm{M}_{\odot }$.

Negueruela, I.↗