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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 271 records · Page 15

Norm-conserving pseudopotentials and basis sets to explore Lanthanide chemistry in complex environments

A complete set of pseudopotentials and accompanying basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotential protocol of Goedecker, Teter and Hutter (GTH) within the generalized gradient approximation (GGA) and the exchange-correlation functional of Perdew, Burke and Ernzerhof (PBE). The corresponding basis sets have been molecularly optimized (MOLOPT) using a contracted form with a single set of Gaussian exponents for s, p and d states. The f states are uncontracted explicitly with Gaussian exponents. Moreover, the Hubbard U values for each lanthanide element, to be used in DFT+U calculations, are also tabulated, allowing for the proper treatment of the strong on-site Coulomb interactions of localized 4f electrons. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-centered molecules, and solid-state systems, with the most common oxidation states. We anticipate that these pseudopotentials and basis sets will enable larger-scale density functional theory calculations and ab initio molecular dynamics simulations of lanthanide molecules in either gas or condensed phases, as well as of solid state lanthanide-containing materials, allowing to further explore the chemical and physical properties of lanthanide systems.

Lu, Jun-Bo↗

A Probabilistic Reasoner Based on Bayes Risk for Damage Detection in Structural Systems

Structural health monitoring (SHM) systems are used to inform operation of structural systems subject to loads and environments that may affect their integrity. SHM systems rely on continuous monitoring of the structure to determine its health state. These systems are often coupled with a model of the deployed structure to determine the consequences of changes in the system by forecasting the response to future states. These models, which may be thought of as digital twins, need to be updated to reflect the latest state of the structural system. This work makes use of an uncertainty-aware machine learning model that enforces distance preservation of the original input space to determine deviations from the training data input space distributions. This workflow enables domain shift detection to determine whether damage is present in the structure. The uncertainty metrics generated by this network are then used in a Bayes risk framework to design an optimal damage detector given cost and risk considerations. The approach is demonstrated on a computational example with simulated damage.

Najera-Flores, David [ATA Engineering, Inc.]↗

Moment preserving constrained resampling with applications to particle-in-cell methods

The Moment Preserving Constrained Resampling (MPCR) algorithm for particle resampling is introduced and applied to particle-in-cell (PIC) methods to increase simulation accuracy, reduce compute cost, and/or avoid numerical instabilities. The general algorithm partitions the system space into smaller subsets and resamples the distribution within each subset. Further, the algorithm is designed to conserve any number of particle and grid moments with a high degree of accuracy (i.e. machine accuracy). The effectiveness of MPCR is demonstrated with several numerical tests, including a use-case study in gyrokinetic fusion plasma simulations. Finally, the computational cost of MPCR is negligible compared to the cost of particle evolution in PIC methods, and the tests demonstrate that periodic particle resampling yields a significant improvement in the accuracy and stability of the results.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Optical Control of Adaptive Nanoscale Domain Networks

Adaptive networks can sense and adjust to dynamic environments to optimize their performance. Understanding their nanoscale responses to external stimuli is essential for applications in nanodevices and neuromorphic computing. However, it is challenging to image such responses on the nanoscale with crystallographic sensitivity. Here, the evolution of nanodomain networks in (PbTiO 3 ) n /(SrTiO 3 ) n superlattices (SLs) is directly visualized in real space as the system adapts to ultrafast repetitive optical excitations that emulate controlled neural inputs. The adaptive response allows the system to explore a wealth of metastable states that are previously inaccessible. Their reconfiguration and competition are quantitatively measured by scanning x-ray nanodiffraction as a function of the number of applied pulses, in which crystallographic characteristics are quantitatively assessed by assorted diffraction patterns using unsupervised machine-learning methods. The corresponding domain boundaries and their connectivity are drastically altered by light, holding promise for light-programable nanocircuits in analogy to neuroplasticity. Phase-field simulations elucidate that the reconfiguration of the domain networks is a result of the interplay between photocarriers and transient lattice temperature. The demonstrated optical control scheme and the uncovered nanoscopic insights open opportunities for the remote control of adaptive nanoscale domain networks.

36 MATERIALS SCIENCE↗

NuQKD: A Modular Quantum Key Distribution Simulation Framework for Engineering Applications

Abstract An experimental Quantum Key Distribution (QKD) implementation requires advanced costly hardware, unavailable in most research environments, making protocol testing and performance evaluation complicated. This has been a major motivation for the development of QKD simulation frameworks, to allow researchers to obtain insight before proceeding into practical implementations. Several simulators have been introduced over the recent years. However, only four are publicly available, only one of which models equipment imperfections. Currently, no open‐source simulator includes all following capabilities: channel attenuation modelling, equipment imperfections and effects on key rates, estimation of elapsed time during classical and quantum‐ channel processes, use of truly random binary sequences for qubits and measurement bases, shared ‐bit fraction customization. In this paper, we present NuQKD, an open‐ source modular, intuitive simulator, featuring all the above capabilities. NuQKD establishes communication between two computer terminals, accepts custom user inputs (iterations, raw key size, attacker interception rate etc.) and evaluates the sifted key, Quantum Bit Error Rate (QBER), elapsed communication time, and more. NuQKD capabilities include optical fiber and free ‐space simulation, modeling of equipment/channel imperfections, bitstrings from True Random Number Generators, decoy‐state protocol support, and automated evaluation of performance metrics. We expect NuQKD to enable convenient and accurate representation of actual experimental conditions.

Gkouliaras, Konstantinos↗

Compositionally-driven surface nanostructuring on refractory compositionally complex alloys under low energy helium bombardment

Additive manufacturing enables user-defined control of the compositional complexity, opening new design spaces for complex concentrated alloys (CCAs). Refractory CCAs may offer enhanced performance in the divertor region of a fusion reactor environment where plasma-facing materials will be subject to high temperatures, low energy He and D particles, and 14 MeV neutrons. In this work, specimens with the nominal composition of NbTaMoTi, NbTaMo, NbTaTi, and NbTa were fabricated via directed energy deposition (DED) then bombarded with 40 eV He ions to a fluence of 2x10 26 m −2 at ∼ 1000 K. Post irradiation, the surface morphology and composition were examined with electron microscopy and x-ray photoelectron spectroscopy to offer information on the spatial distribution of surface nano-structuring. Sub-surface He bubbles driving the nano-structuring were examined with electron microscopy techniques. Analysis indicates the local composition directly influences the He bubble and tendril size, while the region with the highest complexity showed the shortest nano-structuring. Molecular Dynamics simulations complement the experimental results, showing comparable helium bubble growth and migration as a function of compositional complexity. This work demonstrates the compositional dependence of surface nanostructure formation of compositionally complex alloys, important for future design of complex plasma facing materials in fusion reactors.

Complex concentrated alloys↗

Electron-scale Magnetic Holes Generation Driven by Whistler-to-Bernstein Mode Conversion in Fully Kinetic Plasma Turbulence

Magnetic holes (MHs) are coherent structures characterized by a strong and localized magnetic field amplitude dip, commonly observed in the heliosphere. These structures come in different sizes, from magnetohydrodynamic to kinetic scales. Subion-scale MHs are usually sustained by an electron current vortex and exhibit a strong electron temperature anisotropy, with higher temperatures perpendicular to the background magnetic field. Magnetospheric multiscale observations (MMSs) have revealed electron-scale MHs to be ubiquitous in the turbulent Earth’s magnetosheath and the solar wind, potentially playing an important role in the energy cascade and dissipation. Despite abundant observations, the origin of electron-scale MHs is still unclear and debated. In this work, we use fully kinetic simulations to investigate the role of plasma turbulence in generating electron-scale MHs. We find that the turbulence spontaneously produces electron-scale MHs via the following mechanism: first, large-scale turbulent velocity shears produce regions with high electron temperature anisotropy; these localized regions become unstable, generating oblique electron-scale whistler waves; as they propagate over the inhomogeneous turbulent background, whistler fluctuations develop an electrostatic component, turning into Bernstein-like modes; the strong electrostatic fluctuations produce current filaments that merge into an electron-scale current vortex; the resulting electron vortex locally reduces the magnetic field amplitude, finally evolving into an electron-scale MH. We show that MHs generated by this mechanism have properties consistent with MMSs and nontrivial kinetic features with a “mushroom”-shaped electron velocity distribution function. Our results have potential implications for understanding the formation and occurrence of electron-scale MHs in astrophysical turbulent and space environments, such as the Earth’s magnetosheath and the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗

Expansion of Machine-Learning Method for Classifying Neutron Resonances

The understanding of astrophysics processes and the performance of nuclear reactors and other nuclear systems depend on a precise description of the neutron interaction cross sections for materials and nuclei present in these environments. At low neutron energies, these cross sections exhibit resonance structure represented by sharp enhancements when the neutron energy is sufficiently close to excited levels in a compound nucleus. Such resonances can be characterized by their quantum numbers relative to angular momenta, which are often deduced in an ad hoc and irreproducible manner from the shape of the cross sections. The correct assignment of the quantum numbers of neutron resonances is therefore of paramount importance. To address this we have developed a machine-learning method to automate the identification and correction of these spin assignments. The algorithm is trained from simulated data, generated from statistical properties of resonance data for a given nucleus, to mimic the errors found in real data. In this project we describe five independent approaches to further develop and expand the applicability of the machine-learning spin classifier: i) Feature impact; ii) Integration with the Atlas; iii) Training optimization; iv) Spacings systematics; and v) Validation with polarized data. The premises, methods, results, and future perspectives are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Local limits of detection for anthropogenic aerosol-cloud interactions

Ship tracks are quasi-linear cloud patterns produced from the interaction of ship emissions with low boundary layer clouds. They are visible throughout the diurnal cycle in satellite images from space-borne assets like the Advanced Baseline Imagers (ABI) aboard the National Oceanic and Atmospheric Administration Geostationary Operational Environmental Satellites (GOES-R). However, complex atmospheric dynamics often make it difficult to identify and characterize the formation and evolution of tracks. Ship tracks have the potential to increase a cloud's albedo and reduce the impact of global warming. Thus, it is important to study these patterns to better understand the complex atmospheric interactions between aerosols and clouds to improve our climate models, and examine the efficacy of climate interventions, such as marine cloud brightening. Over the course of this 3-year project, we have developed novel data-driven techniques that advance our ability to assess the effects of ship emissions on marine environments and the risks of future marine cloud brightening efforts. The three main innovative technical contributions we will document here are a method to track aerosol injections using optical flow, a stochastic simulation model for track formations and an automated detection algorithm for efficient identification of ship tracks in large datasets.

54 ENVIRONMENTAL SCIENCES↗

Quantum algorithms for open lattice field theory

Certain aspects of some unitary quantum systems are well described by evolution via a non-Hermitian effective Hamiltonian, as in the Wigner-Weisskopf theory for spontaneous decay. Conversely, any non-Hermitian Hamiltonian evolution can be accommodated in a corresponding unitary system + environment model via a generalization of Wigner-Weisskopf theory. This demonstrates the physical relevance of novel features such as exceptional points in quantum dynamics, and opens up avenues for studying many-body systems in the complex plane of coupling constants. In the case of lattice field theory, sparsity lends these channels the promise of efficient simulation on standardized quantum hardware. We thus consider quantum operations that correspond to Suzuki-Lie-Trotter approximation of lattice field theories undergoing nonunitary time evolution, with potential applicability to studies of spin or gauge models at finite chemical potential, with topological terms, to quantum phase transitions—a range of models with sign problems. We develop non-Hermitian quantum circuits and explore their promise on a benchmark, the quantum one-dimensional Ising model with complex longitudinal magnetic field, showing that observables can probe the Lee-Yang edge singularity. The development of attractors past critical points in the space of complex couplings indicates a potential for study on near-term noisy hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Carbon-Carbon Aeroshell Chemical Reaction Model in an Open RPS in Martian Environment

A new RPS is being designed to be open to the vacuum of space to improve its thermal efficiency during deep space missions. This design, however, could lead to some potential complications if it is ever used in the low-pressure gas environment of mission destinations like Mars. This report documents the development of a chemical kinetics reaction model of the FWPF carbon-carbon aeroshell in the Martian gaseous environment. This model uses an “infinite sink” assumption where the RPS is open to the Martian environment with open exchange of flowing gases, so the gas chemistry over the aeroshell does not change with the reaction and represents the worst case scenario of the chemical reaction of the FWPF in the Martian environment. The model combines the kinetics equation of both oxidation reactions that would occur on Mars: the Langmuir-Hinshelwood kinetics of the Boudouard reaction of CO2 with the chemical kinetics of O2 oxidation of the carbon-carbon. The FWPF chemical reaction model was benchmarked using the Opila’s experimental chemical reaction test data (1) in a simulated Martian environment to increase the validity of the model’s predicted mass loss rate. The output of the benchmarked chemical reaction model showed a trade-off between the maximum temperature of the aeroshell to have less than 10% reaction at the mission life. For example, an RPS with a five-year intended mission life on Mars has a maximum aeroshell temperature of 835 K / 562 °C, increasing the mission life to ten years reduces the maximum operating temperature to 810 K / 527 °C. If the aeroshell operating temperature in the new RPS on the surface of Mars is 960 Kelvin, the model calculates that the life is limited to 0.22 years / 81 days. Increasing the aeroshell temperature to 1343 Kelvin, further reduces the life to 0.375 days / 9 hrs. This illustrates the thermally activated nature of the chemical kinetics model in limiting the life of the aeroshell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Molten salt reactors (MSRs) offer significant advancements in nuclear reactor safety and efficiency by operating at higher temperatures and lower pressures compared to traditional reactors. A critical aspect of MSR operation involves understanding the solubility of fission byproducts, particularly noble gases, in the molten salts used. This study employs molecular dynamics (MD) simulations to compute Henry’s law constants and enthalpies of solvation for argon and xenon in molten sodium chloride (NaCl) and potassium chloride (KCl). We developed a new pairwise potential for the noble gas and salt interactions based on first principles calculations. We then used this potential to calculate Henry’s law constants of the two gases in the molten salts, which were modeled using both a rigid ion model (RIM) and a polarizable ion model (PIM). The solubility calculations, performed using the Widom insertion method, show qualitative agreement with limited experimental data, highlighting the temperature dependence and greater solubility of both gases in KCl compared to NaCl. Additionally, free volume analysis elucidated the role of available space within the molten salts in governing solubility trends. Our findings suggest that PIM trajectories provide more reliable predictions for noble gas solubility than RIM due to their accurate density representation. Furthermore, these results enhance understanding of gas solubility in MSR environments, and the methods can be readily extended to other systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rotor blade imbalance fault detection for variable-speed marine current turbines via generator power signal analysis

Marine hydrokinetic (MHK) turbines extract renewable energy from oceanic environments. However, due to the harsh conditions that these turbines operate in, system performance naturally degrades over time. Thus, ensuring efficient condition-based maintenance is imperative towards guaranteeing reliable operation and reduced costs for marine hydrokinetic power. This work proposes a novel framework aimed at identifying and classifying the severity of rotor blade pitch imbalance faults experienced by marine current turbines (MCTs). In the framework, a Continuous Morlet Wavelet Transform (CMWT) is first utilized to acquire the wavelet coefficients encompassed within the 1P frequency range of the turbine's rotor shaft. From these coefficients, several statistical indices are tabulated into a six-dimensional feature space. Next, Principle Component Analysis (PCA) is employed on the resulting feature space for dimensionality reduction, and then the application of a K-Nearest Neighbor (KNN) machine learning algorithm is utilized for fault detection and severity classification. The effectiveness of the proposed framework is validated using a high-fidelity MCT numerical simulation platform, where results demonstrate that the presence of a pitch imbalance fault can be accurately detected 100% of the time and correctly classified based upon severity more than 97% of the time.

42 ENGINEERING↗

Carbon-Carbon Aeroshell Chemical Reaction Model in an Open RPS in Martian Environment

A new RPS is being designed to be open to the vacuum of space to improve its thermal efficiency during deep space missions. This design, however, could lead to some potential complications if it is ever used in the low-pressure gas environment of mission destinations like Mars. This report documents the development of a chemical kinetics reaction model of the FWPF carbon-carbon aeroshell in the Martian gaseous environment. This model uses an “infinite sink” assumption where the RPS is open to the Martian environment with open exchange of flowing gases, so the gas chemistry over the aeroshell does not change with the reaction and represents the worst case scenario of the chemical reaction of the FWPF in the Martian environment. The model combines the kinetics equation of both oxidation reactions that would occur on Mars: the Langmuir-Hinshelwood kinetics of the Boudouard reaction of CO 2 with the chemical kinetics of O 2 oxidation of the carbon-carbon. The FWPF chemical reaction model was benchmarked using the Opila’s experimental chemical reaction test data (1) in a simulated Martian environment to increase the validity of the model’s predicted mass loss rate. The output of the benchmarked chemical reaction model showed a trade-off between the maximum temperature of the aeroshell to have less than 10% reaction at the mission life. For example, an RPS with a five-year intended mission life on Mars has a maximum aeroshell temperature of 835 K / 562 °C, increasing the mission life to ten years reduces the maximum operating temperature to 810 K / 527 °C. If the aeroshell operating temperature in the new RPS on the surface of Mars is 960 Kelvin, the model calculates that the life is limited to 0.22 years / 81 days. Increasing the aeroshell temperature to 1343 Kelvin, further reduces the life to 0.375 days / 9 hrs. This illustrates the thermally activated nature of the chemical kinetics model in limiting the life of the aeroshell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In Situ Inference for Earth System Predictability

An understanding of future evolution in precipitation extremes is critical to numerous DOE mission questions. Extreme events are by nature short time-scale events that are difficult to diagnose in available model data. Accurate modeling of extreme events necessarily requires high spatial resolution at the storm scale locally. However, the environment in which storms grow is dependent on global, remote, processes. These complex spatiotemporal relationships are impossible to diagnose at resolutions required to accurately model storms responsible for extreme precipitation. At exascale, climate simulations will produce results at fine enough resolution to investigate these relationships. However, the resulting data from these simulations will be far too large to save for post-simulation analysis. We advocate for fitting statistical models inside the simulations as they run, a context known as in situ, which will facilitate scientific investigations using the full fine-scale data stream. Figure 1 shows an example of the type of model we could consider, a Bayesian hierarchical spatial regression model. Precipitation extremes at each grid cell are modeled using extreme value distributions. Since extremes are rare, fitting models to individual grid cells can result in high variance and poor estimates. Instead, the model can be made more robust by smoothing the parameters of the extreme value model across space. Additionally, the parameters themselves can be functionally linked to other variables elsewhere in the simulation. Thus, we can use the fine-scale data to build more robust models for extremes that link extreme behavior to other climate patterns.

54 ENVIRONMENTAL SCIENCES↗

In Situ Inference for Earth System Predictability

Focal Area: Focal Area 3: Insight gleaned from complex simulated data using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: An understanding of future evolution in precipitation extremes is critical to numerous DOE mission questions. Extreme events are by nature short time-scale events that are difficult to diagnose in available model data. Accurate modeling of extreme events necessarily requires high spatial resolution at the storm scale locally. However, the environment in which storms grow is dependent on global, remote, processes. These complex spatiotemporal relationships are impossible to diagnose at resolutions required to accurately model storms responsible for extreme precipitation. At exascale, climate simulations will produce results at fine enough resolution to investigate these relationships. However, the resulting data from these simulations will be far too large to save for post-simulation analysis. We advocate for fitting statistical models inside the simulations as they run, a context known as in situ, which will facilitate scientific investigations using the full fine-scale data stream. Figure 1 shows an example of the type of model we could consider, a Bayesian hierarchical spatial regression model. Precipitation extremes at each grid cell are modeled using extreme value distributions. Since extremes are rare, fitting models to individual grid cells can result in high variance and poor estimates. Instead, the model can be made more robust by smoothing the parameters of the extreme value model across space. Additionally, the parameters themselves can be functionally linked to other variables elsewhere in the simulation. Thus, we can use the fine-scale data to build more robust models for extremes that link extreme behavior to other climate patterns.

54 ENVIRONMENTAL SCIENCES↗

The High-energy Radiation Environment around a 10 Gyr M Dwarf: Habitable at Last?

Recent work has demonstrated that high levels of X-ray and UV activity on young M dwarfs may drive rapid atmospheric escape on temperate, terrestrial planets orbiting within the habitable zone. However, secondary atmospheres on planets orbiting older, less active M dwarfs may be stable and present more promising candidates for biomarker searches. In order to evaluate the potential habitability of Earth-like planets around old, inactive M dwarfs, we present new Hubble Space Telescope and Chandra X-ray Observatory observations of Barnard’s Star (GJ 699), a 10 Gyr old M3.5 dwarf, acquired as part of the Mega-MUSCLES program. Despite the old age and long rotation period of Barnard’s Star, we observe two FUV (δ 130 ≈ 5000 s; E 130 ≈ 10 29.5 erg each) and one X-ray (E X ≈ 10 29.2 erg) flares, and we estimate a high-energy flare duty cycle (defined here as the fraction of the time the star is in a flare state) of ~25%. A publicly available 5 Å to 10 μm spectral energy distribution of GJ 699 is created and used to evaluate the atmospheric stability of a hypothetical, unmagnetized terrestrial planet in the habitable zone (r HZ ~ 0.1 au). Both thermal and nonthermal escape modeling indicate (1) the quiescent stellar XUV flux does not lead to strong atmospheric escape: atmospheric heating rates are comparable to periods of high solar activity on modern Earth, and (2) the flare environment could drive the atmosphere into a hydrodynamic loss regime at the observed flare duty cycle: sustained exposure to the flare environment of GJ 699 results in the loss of ≈87 Earth atmospheres Gyr -1 through thermal processes and ≈3 Earth atmospheres Gyr -1 through ion loss processes. These results suggest that if rocky planet atmospheres can survive the initial ~5 Gyr of high stellar activity, or if a second-generation atmosphere can be formed or acquired, the flare duty cycle may be the controlling stellar parameter for the stability of Earth-like atmospheres around old M stars.

79 ASTRONOMY AND ASTROPHYSICS↗

Formation and reconfiguration of tight multi-lane platoons

Advances in vehicular communication technologies are expected to facilitate cooperative driving in the future. Connected and Automated Vehicles (CAVs) are able to collaboratively plan and execute driving maneuvers by sharing their perceptual knowledge and future plans. In this paper, an architecture for autonomous navigation of tight multi-lane platoons traveling on public roads is presented. Using the proposed approach, CAVs are able to form single or multi-lane platoons of various geometrical configurations. They are able to reshape and adjust their configurations according to changes in the environment. The proposed architecture consists of two main components: an offline motion planner system and an online hierarchical control system. The motion planner uses an optimization-based approach for cooperative formation and reconfiguration in tight spaces. A constrained optimization scheme is used to plan smooth, dynamically feasible and collision-free trajectories for all the vehicles within the platoon. The paper addresses online computation limitations by employing a family of maneuvers precomputed offline and stored on a look-up table on the vehicles. The online hierarchical control system is composed of three levels: a traffic operation system (TOS), a decision-maker, and a path-follower. The TOS determines the desired platoon reconfiguration. The decision-maker checks the feasibility of the reconfiguration plan based on real-time information about the surrounding traffic. The reconfiguration maneuver is executed by a low-level path-following feedback controller in real-time. The effectiveness of the approach is demonstrated through simulations of three case studies: (1) formation reconfiguration (2) obstacle avoidance, and (3) benchmarking against behavior-based planning in which the desired formation is achieved using a sequence of motion primitives.

42 ENGINEERING↗