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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 181 records · Page 10

Minimum stabilizing energy release for mixing processes

Diffusive operations, which mix the populations of different elements of phase space, can irreversibly transform a given initial state into any of a spectrum of different states from which no further energy can be extracted through diffusive operations. We call these ground states. Here, the lower bound of accessible ground-state energies represents the maximal possible release of energy. This lower bound, sometimes called the diffusively accessible free energy, is of interest in theories of instabilities and wave-particle interactions. On the other hand, the upper bound of accessible ground-state energies has escaped identification as a problem of interest. Yet, as demonstrated here, in the case of a continuous system, it is precisely this upper bound that corresponds to the paradigmatic “quasilinear plateau” ground state of the bump-on-tail distribution. Although for general discrete systems the complexity of calculating the upper bound grows rapidly with the number of states, using techniques adapted from treatments of the lower bound, the upper bound can in fact be computed directly for the three-state discrete system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A New Field Instrument for Leaf Volatiles Reveals an Unexpected Vertical Profile of Isoprenoid Emission Capacities in a Tropical Forest

Both plant physiology and atmospheric chemistry are substantially altered by the emission of volatile isoprenoids (VI), such as isoprene and monoterpenes, from plant leaves. Yet, since gaining scientific attention in the 1950’s, empirical research on leaf VI has been largely confined to laboratory experiments and atmospheric observations. Here, we introduce a new field instrument designed to bridge the scales from leaf to atmosphere, by enabling precision VI detection in real time from plants in their natural ecological setting. With a field campaign in the Brazilian Amazon, we reveal an unexpected distribution of leaf emission capacities (EC) across the vertical axis of the forest canopy, with EC peaking in the mid-canopy instead of the sun-exposed canopy surface, and moderately high emissions occurring in understory specialist species. Compared to the simple interpretation that VI protect leaves from heat stress at the hot canopy surface, our results encourage a more nuanced view of the adaptive role of VI in plants. We infer that forest emissions to the atmosphere depend on the dynamic microenvironments imposed by canopy structure, and not simply on canopy surface conditions. We provide a new emissions inventory from 52 tropical tree species, revealing moderate consistency in EC within taxonomic groups. We highlight priorities in leaf volatiles research that require field-portable detection systems. Our self-contained, portable instrument provides real-time detection and live measurement feedback with precision and detection limits better than 0.5 nmol VI m -2 leaf s -1 . We call the instrument ‘PORCO’ based on the gas detection method: photoionization of organic compounds. We provide a thorough validation of PORCO and demonstrate its capacity to detect ecologically driven variation in leaf emission rates and thus accelerate a nascent field of science: the ecology and ecophysiology of plant volatiles.

54 ENVIRONMENTAL SCIENCES↗

Adaptive finite differencing in high accuracy electronic structure calculations

Abstract A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals produced by the corresponding pseudopotential codes to optimize the standard finite difference (SFD) operators for improved precision. Results are presented for a variety of test systems and Bravais lattice types, including the well-known Δ test for 71 elements in the periodic table, the Mott insulator NiO, and borax decahydrate, which contains covalent, ionic, and hydrogen bonds. The tests show that an 8th-order AFD operator leads to the same average Δ value as that achieved by plane-wave codes and is typically far more accurate and has a much lower computational cost than a 12th-order SFD operator. The scalability of real-space electronic calculations is demonstrated for a 2016-atom NiO cell, for which the computational time decreases nearly linearly when scaled from 18 to 144 CPU-GPU nodes.

Briggs, E. L. (ORCID:0000000343983492)↗

High precision control of laser energy for laser–matter interaction studies

Precise, highly reproducible control of the laser energy is required for high confidence laser–matter interaction research such as in dynamic compression science and high energy density physics. The energy must be adjustable without affecting the pulse shape (time varying intensity) or beam smoothness. We have developed a convenient two-stage energy tuning method for a nominal 100 J, 351 nm (UV) laser. The energy is adjusted in 10 J (10%) increments by operating the laser at full energy and inserting a beam splitter in the laser output. As the splitter is located after the final frequency tripling optics, the UV pulse shape is unchanged. The energy is varied by substituting a splitter of different reflectivity. For finer 3 J (3%) increments, the infrared pulse is attenuated inside the laser before the final amplifier. This requires modest tuning to preserve the pulse shape. The demonstrated variation in shot-to-shot reproducibility is less than +/–2.5 J (5% of the full energy), irrespective of the laser output energy. These approaches can be adapted to most ~100 J class lasers. We describe these techniques and show two examples where they have elucidated the underlying physics in laser shock compression experiments. One used only the beam splitters to establish the pressure for melting in iron. The other combined both techniques to finely increment the peak stress (~2 GPa steps) in germanium to precisely determine the onset and completion of melting—including the melting kinetics. Furthermore, these unambiguous results would not be possible without the developments described here.

47 OTHER INSTRUMENTATION↗

Lie–Poisson Neural Networks (LPNets): Data-based computing of Hamiltonian systems with symmetries

An accurate data-based prediction of the long-term evolution of Hamiltonian systems requires a network that preserves the appropriate structure under each time step. Every Hamiltonian system contains two essential ingredients: the Poisson bracket and the Hamiltonian. Hamiltonian systems with symmetries, whose paradigm examples are the Lie–Poisson systems, have been shown to describe a broad category of physical phenomena, from satellite motion to underwater vehicles, fluids, geophysical applications, complex fluids, and plasma physics. The Poisson bracket in these systems comes from the symmetries, while the Hamiltonian comes from the underlying physics. We view the symmetry of the system as primary, hence the Lie–Poisson bracket is known exactly, whereas the Hamiltonian is regarded as coming from physics and is considered not known, or known approximately. Using this approach, we develop a network based on transformations that exactly preserve the Poisson bracket and the special functions of the Lie–Poisson systems (Casimirs) to machine precision. We present two flavors of such systems: one, where the parameters of transformations are computed from data using a dense neural network (LPNets), and another, where the composition of transformations is used as building blocks (G-LPNets). We also show how to adapt these methods to a larger class of Poisson brackets. We apply the resulting methods to several examples, such as rigid body (satellite) motion, underwater vehicles, a particle in a magnetic field, and others. The methods developed in this paper are important for the construction of accurate data-based methods for simulating the long-term dynamics of physical systems.

Data-based modeling↗

Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation

We present a case study of catalytic propane dehydrogenation with our open-source multiphysics solver, Mesoflow. The solver was developed to simulate reactive flow coupled to heterogeneous catalytic reactions and deactivation in the context of complex, mesoscale geometry. The method leverages cartesian block-structured adaptive mesh refinement to capture realistic catalyst microstructural features acquired directly from X-ray computed tomography data. A kinetic model for propane dehydrogenation and catalyst deactivation was developed based on temporal analysis of products (TAP) reactor experiments. The TAP reactor experiments allow for precise characterization of intrinsic kinetic reaction steps which are implemented into Mesoflow simulations to model the spatial and temporal evolution of reactants, products, and catalyst active sites. The short-term and long-term deactivation behavior is studied by using XCT data collected from fresh and aged catalyst pellets, which exhibit different microstructural features. This study employs time-splitting algorithms to connect disparate reaction and flow timescales, enabling the simulations to achieve realistic deactivation timescales on the order of minutes while the flow time-scales for small particles (100 microns) are several milliseconds. We also introduce a flexible automated python script that writes the necessary files to construct a Mesoflow simulation from user-created chemical mechanisms. We will also introduce a few new features that are added to Mesoflow such as higher order schemes, implicit chemistry integrators and the ability to run on AMD and NVIDIA graphics-processing-units.

AMReX↗

Robust Containment Queries over Collections of Trimmed NURBS Surfaces via Generalized Winding Numbers

Here, we propose a containment query that is robust to the watertightness of regions bound by trimmed NURBS surfaces, as this property is difficult to guarantee for in-the-wild CAD models. Containment is determined through the generalized winding number (GWN), a mathematical construction that is indifferent to the arrangement of surfaces in the shape. Applying contemporary techniques for the 3D GWN to trimmed NURBS surfaces requires some form of geometric discretization, introducing computational inefficiency to the algorithm and even risking containment misclassifications near the surface. In contrast, our proposed method leverages properties of the 3D solid angle to solve the relevant surface integral using a boundary formulation with rapidly converging adaptive quadrature. Batches of queries are further accelerated by memoizing (i.e., caching and reusing) quadrature node positions and tangents as they are evaluated. We demonstrate that our GWN method is robust to complex trimming geometry in a CAD model, and is accurate up to arbitrary precision at arbitrary distances from the surface. The derived containment query is therefore robust to model non-watertightness while respecting all curved features of the input shape.

97 MATHEMATICS AND COMPUTING↗

Utilizing the Dynamic Networks Data Processing and Analysis Experiment (DNE18) to Establish Methodologies for the Comparison of Automatic Infrasonic Signal Detectors

The Dynamic Networks Experiment 2018 (DNE18) was a collaborative effort between Los Alamos National Laboratory (LANL), Sandia National Laboratories (SNL), Lawrence Livermore National Laboratory (LLNL) and Pacific Northwest National Laboratory (PNNL) designed to evaluate methodologies for multi-modal data ingestion and processing. One component of this virtual experiment was a quantitative assessment of current capabilities for infrasound data processing, beginning with the establishment of a baseline for infrasound signal detection. To produce such baselines, SNL and LANL exploited a common dataset of infrasound data recorded across a regional network in Utah from December 2010 through February 2011. We utilize two automated signal detectors, the Adaptive F-Detector (AFD) and the Multivariate Adaptive Learning Detector (MALD) to produce automated signal detection catalogs and an analyst-produced catalog. Comparisons indicate that automatic detectors may be able to identify small amplitude, low SNR events that cannot be identified by analyst review. We document detector performance in terms of precision and recall, demonstrating that the AFD is more precise, but the MALD has higher recall. We use a synthetic dataset of signals embedded in pink noise in order to highlight shortcomings in assessing detection algorithms for low signal to noise ratio signals which are commonly of interest to the nuclear monitoring community. For comparisons utilizing the synthetic dataset, the AFD has higher recall while precision is equal for both detectors. These results indicate that both detectors perform well across a variety of background noise environments; however, both detectors fail to identify repetitive, short duration signals arriving from similar backazimuths. These failures represent specific scenarios that could be targeted for further detector development.

97 MATHEMATICS AND COMPUTING↗

Investigation of the Role of the Role of Nuclear Physics in Heavy Element Nucleosynthesis, through the Study of Key Reactions, and the Improvement of Theoretical Reaction Rates (Final Report)

Neutrino-driven winds in core-collapse supernovae have been identified as a possible site for the production of elements heavier than iron. Traditionally, these neutrino-driven winds have been proposed as the site of the main r-process. Recent simulations fail to reproduce the conditions required for the main r-process. while they remain a promising site for producing the lightest elements beyond iron, e.g., Sr, Y, and Zr through the νp process. The efficiency of the νp process depends on the hydrodynamical conditions, the electron fraction (which is related to the neutrino properties), and the nuclear reactions on many short-lived nuclei with limited (if at all) experimental information. The reaction rates on these nuclei are based on theoretical predictions using the Hauser-Feshbach model. Recent sensitivity studies have highlighted the importance of neutron-induced reactions on these nuclei along the νp process path. This work aimed to experimentally constrain reaction rates that are known to play a key role in the neutrino-p process nucleosynthesis. A secondary subsequently-added objective was to start the implementation of techniques that improve the description of nuclear properties in the Hauser-Feshbach model by extending the microscopic nuclear level density description offered via the shell model to high excitation energies without using experiment-based renormalizations. The main objective of this work was the experimental constraint of the 56 Ni(n,p) 56 Co reaction rate via a measurement of the inverse reaction 56 Co(p,n) 56 Ni at the National Superconducting Cyclotron Laboratory (NSCL) and later the Facility for Rare Isotope Beams (FRIB). This reaction is considered the key one for determining the yields possible by the neutrino-p process. A technique for this type of measurement in inverse kinematics at low energies did not exist before this work. The work also had two secondary objectives. First, to contribute to efforts to measure the same reaction in direct kinematics using a radioactive target at Los Alamos National Laboratory (LANL), and second, to advance work to implement shell-model-deduced microscopic level densities in Hauser-Feshbach calculations. The project has resulted in the development of the first technique to perform (p,n) cross-section measurements in relevant-for-astrophysics low energies in inverse kinematics using a magnetic spectrometer or separator, and neutron detectors for neutron tagging. It has also resulted in the precise measurement of the cross-section of the 40 Ar(p,n) 40 K reaction in a proof-of-principle experiment realized by using a beam-line quadrupole of the ReA3 accelerator of NSCL/FRIB. As part of this project the technique was successfully adapted to make use of the superior acceptance of the Separator for Capture Reactions (SECAR) at FRIB. In this project, the required experimental setup simulations and beam optics were developed and tested with the measurement of the 58 Fe(p,n) 58 Cu reaction cross-section. Additionally, this project contributed with simulation work to the development of a technique to measure (n,p) reactions with radioactive targets at LANL, and which resulted in the measurement of the key 56 Ni(n,p) 56 Co reaction cross-section at neutron energies above ≈1 MeV. Last, the project initiated work in the development of shell model based level densities using the moments method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Adapting a Low-Cost and Open-Source Commercial Pipetting Robot for Nanoliter Liquid Handling

Nanoliter liquid handling capabilities in bioanalytical workflows can reduce reagent costs and improve sample processing efficiency. Here we report the successful modification of a low-cost commercially available pipetting robot, the Opentrons 1 (OT1), using inexpensive 3D-printed parts to accommodate low-nanoliter volumes. The pipetting accuracy and precision of the modified OT1 for 50 nL volumes of water was 0.2% and 2%, respectively. The accuracy and precision at 20 nL was 1% and 3.8%, respectively. The platform was successfully applied to the preparation of low-nanogram proteomic samples for liquid chromatography-mass spectrometry analysis. The modified OT1 is thus an effective platform for nanoliter liquid handling and, at a total cost of less than $6000 including the commercial liquid handler and all modifications, is far less expensive and more versatile than other platforms with similar capabilities, placing this technology within reach of a far broader scientific community.

47 OTHER INSTRUMENTATION↗

A Modular System for Increasing Predictiveness for Extreme Climate Predictions

We know that climate change is poised to reshape our world, but we lack clear enough predictions about precisely how. The preponderance of these changes is associated with human activity, specifically the emission of CO 2 and other greenhouse gases. Problematically, projections of climate change continue to be marred by unacceptably large uncertainties which hamper informed decision-making and cost society a chance to adapt proactively and effectively. These uncertainties stem from deficiencies in predictions of future greenhouse gas emissions, but also from inaccuracies in the representation of the physical models used to predict the climate response to such emissions. The uncertainties in projections associated with the inaccurate representation of climate physics, chemistry and biology are similar to those that plagued the first global climate models developed fifty years ago, despite more than a factor 10 8 increase in computer performance. Our transformational question is then, how can the accuracy of climate projections be dramatically improved by applying recent advances in the computational and data sciences to train the models with the wealth of data being constantly collected about the ongoing changes in the climate system?

54 ENVIRONMENTAL SCIENCES↗

Autonomous Strategies for Improved Performance and Reliability of Li‐Ion Batteries

Abstract The battery community has devoted significant effort to improve the performance and reliability of Li‐ion batteries through the development of new materials. The integration of autonomous function provides an alternative strategy to further extend performance. Autonomous material systems mimic the ability of biological systems to self‐protect, sense, regulate, and heal in response to damage and other environmental changes. When incorporated in batteries, these materials enable autonomic restoration of battery performance upon degradation, as well as autonomic shutdown or extinguishment in response to thermal runaway. Successful strategies for improving Li‐ion battery performance include controlled release of microencapsulated functional additives and the integration of self‐healing or adaptive interlayers and binders. These methods have been effective for stabilizing the solid electrolyte interface, preventing battery fires, restoring electrode conductivity, and suppressing Li dendrite growth. Challenges and opportunities exist in the further application of autonomous strategies in the battery environment. A greater variety of encapsulated additives with precise triggered‐release are needed to address specific battery degradation mechanisms. Incorporation of self‐healing polymers in solid‐state batteries facilitates improvement in interfacial and mechanical stability. The integration of autonomous strategies with battery management systems potentially enables enhanced control over multiple battery cycling parameters.

Zhao, Lihong↗

Improving Building Footprint Extraction Using NAIP and 3DEP Lidar Derived Features with Deep Learning

Accurate building footprint extraction is critical for applications ranging from population estimation to disaster management. Although optical imagery provides detailed spectral information, it often struggles with shadows, occlusions, and background clutter in dense urban environments. Lidar data, by contrast, offer precise elevation and structural attributes but face challenges such as variable point density and noise. This study integrates multispectral imagery from the U.S. Department of Agriculture (USDA) National Agriculture Imagery Program (NAIP) with lidar-derived feature height and intensity from the U.S. Geological Survey (USGS) 3D Elevation Program (3DEP) to improve footprint extraction using a U-Net–based deep learning model. A six-band input stack (RGB, near-infrared, height, intensity) was developed, normalized, and tiled for training and evaluation against Microsoft Global Building Footprints (GBF). Results from the Houston, TX test site show that the six-band model achieved a precision of 0.86, recall of 0.88, F1 score of 0.87, and Intersection-over-Union (IoU) of 0.76, consistently outperforming four-band baselines by reducing false positives while maintaining sensitivity. Predictions on withheld Houston tiles confirmed strong within-region generalization, yielded a precision of 0.78, recall of 0.81, F1 score of 0.79, and IoU of 0.66. Qualitative analysis further revealed limitations stemming from both training label quality and vegetation–building confusion. These findings demonstrate the complementary value of integrating spectral and structural information for robust building footprint extraction and how domain adaptation strategies can be used to enhance cross-regional transferability.

Liu, Jung Kuan [United States Geological Survey (U↗

Initial assessment of second generation of large-area picosecond photodetectors with multi-channel systems-on-a-chip readout

Here, we first briefly describe the history and motivation behind Cherenkov and scintillation light detection. We then discuss the instrumentation needed to detect these photons as it applies to both photodetectors and readout electronics. One of the motivations is future large neutrino detectors that could, in principle, differentiate between Cherenkov and scintillation light if using novel water-based scintillators. In this paper, we present the first measurements utilizing the second generation of Large Area Picosecond Photodetectors (LAPPDs) in conjunction with commercial system-on-a-chip readouts from Nalu Scientific—in particular, the High Density System on Chip (HDSoC) and Advanced ASoC Rapid Digitizer, Variable Adaptive Readout Chip (AARDVARC) platforms. These state-of-the-art full-waveform digitizers feature sampling rates on the order of 1 and 10 samples per nanosecond, respectively. Using a picosecond laser, we measured the timing jitter between a pair of LAPPD channels, demonstrating the potential of this setup for precise timing applications.

Li, V. A. [Lawrence Livermore National Laboratory ↗

Fermionic Partial Tomography via Classical Shadows

Here we propose a tomographic protocol for estimating any k-body reduced density matrix (k-RDM) of an n-mode fermionic state, a ubiquitous step in near-term quantum algorithms for simulating many-body physics, chemistry, and materials. Our approach extends the framework of classical shadows, a randomized approach to learning a collection of quantum-state properties, to the fermionic setting. Our sampling protocol uses randomized measurement settings generated by a discrete group of fermionic Gaussian unitaries, implementable with linear-depth circuits. We prove that estimating all k-RDM elements to additive precision ϵ requires on the order of ($^{n}_{k}$)k 3/2 log(n)/ϵ 2 repeated state preparations, which is optimal up to the logarithmic factor. Furthermore, numerical calculations show that our protocol offers a substantial improvement in constant overheads for k ≥ 2, as compared to prior deterministic strategies. We also adapt our method to particle-number symmetry, wherein the additional circuit depth may be halved at the cost of roughly 2–5 times more repetitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular NMR shieldings, J -couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.

74 ATOMIC AND MOLECULAR PHYSICS↗

Instrumentation for the In-Core Real-Time Mechanical Testing of Structural Materials (INCREASE) Project

Idaho National Laboratory (INL), in collaboration with the Electric Power Research Institute (EPRI), the Nuclear Regulatory Commission (NRC), the French Atomic and Alternative Energies Commission (CEA), the Joint Research Center (JRC), the Nuclear Research and Consultancy Group (NRG), and the Research Center Rez (CVR), started a Joint Experimental Program (JEEP) project that operates within the Nuclear Energy Agency’s Framework for Irradiation Experiments (FIDES II) program in order to develop capabilities for the in-core real-time mechanical testing of structural materials. This effort will focus on designing a shared capsule capable of housing a variety of in-core mechanical testing instrumentation allowing enhanced experiments for the material science community. The outcome of the project would be high-priority, stress relaxation data for stainless-steel-based materials provided by EPRI and CEA. Stress relaxation is a major phenomenon that contributes to material degradation in nuclear reactor components. Currently, nuclear material stress relaxation is assessed both before and after irradiation, using complex and costly post-irradiation examination (PIE) activities. In-situ data would support the development of precision modeling and simulation of this degradation phenomena and would provide validation and benchmarking for existing models using the PIE data. As part of the U.S. Department of Energy Advanced Sensor and Instrumentation (ASI) program, INL has fabricated and tested out-of-core mechanical test instrumentation. This instrumentation was designed for easy adaptation to the irradiation capsule proposed under this JEEP, and can be deployed to measure real-time stress relaxation under pressurized-water reactor (PWR) conditions. This initial effort will partially serve to replace the testing capabilities lost because of shutting down the Halden Boiling Water Reactor (HBWR). The project would provide these capabilities to the international community via a shared capsule design that is easily adaptable to additional material test reactors. The design features will incorporate expansion to PWR and non-light-water reactor (LWR) environments that will be developed in future work. The capsule and instrumentation will be demonstrated in the Massachusetts Institute of Technology Reactor (MITR) for phase I and the Petten High Flux Reactor (HFR) for phase II irradiations to deliver real-time stress relaxation data on high priority stainless steel structural materials.

36 MATERIALS SCIENCE↗

Scale-bridging with the extended/generalized finite element method for linear elastodynamics

This paper presents an extended/generalized finite element method for bridging scales in linear elastodynamics in the absence of scale separation. More precisely, the GFEMgl framework is expanded to enable the numerical solution of multiscale problems through the automated construction of specially-tailored shape functions, thereby enabling high-fidelity finite element modeling on simple, fixed finite element meshes. Furthermore, this introduces time-dependencies in the shape functions in that they are subject to continuous adaptation with time. The temporal aspects of the formulation are investigated by considering the Newmark-β time integration scheme, and the efficacy of mass lumping strategies is explored in an explicit time-stepping scheme. This method is demonstrated on representative wave propagation examples as well as a dynamic fracture problem to assess its accuracy and flexibility.

36 MATERIALS SCIENCE↗