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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 1,441 records · Page 80

Complexity of deformation mechanism in neutron-irradiated 304L austenitic stainless steel at microstructural scale

The deformation mechanisms of neutron-irradiated 304 L stainless steel have been investigated using the in-situ electron backscattered diffraction (EBSD) technique. To decipher the role of irradiation, a detailed analysis was performed on irradiated miniature samples and compared with nonirradiated samples. Furthermore, at three levels of engineering strain, —0.0%, 4.8%, and 14.5%—microstructural features as well as EBSD were recorded at the identical location during in-situ deformation testing. Post-mortem analysis of the EBSD data revealed that the neutron-irradiated samples had higher fractions of the slip bands even at low amounts of deformation. Along with the slip bands, the neutron-irradiated sample showed the twins and martensitic phase formed almost parallel to the slip bands. In addition, the image results also indicated that the formation of twins and phases associated with the slip bands. A detailed mechanistic understanding has been investigated to identify the (111)γ planes orientation with respect to the loading direction associated with the formation of twins and martensite. The newly formed deformation twins and martensite were also found to maintain this relationship when they existed together.

304L austenitic stainless steel↗

Anisotropic breakage mechanics: From stored energy to yielding in transversely isotropic granular rocks

The microstructure of geological solids is affected by their deposition history, which generates complex systems of grain contacts and damage patterns able to induce mechanical anisotropy. Here this paper aims to disclose the connection between energy storage and the yield surface of cross-anisotropic granular rocks, with the goal to simplify the representation of their mechanical anisotropy. For this purpose, a reformulation of Continuum Breakage Mechanics (CBM) is proposed to introduce material symmetries associated with energy storage processes. It is shown that, due to the thermodynamic consistency of the selected approach, the energy release resulting from comminution is influenced by the anisotropic characteristics of the elastic energy potential. As a result, the model is able to capture naturally and without additional fitting parameters the dependence of the yielding envelope on the relative orientation between bedding planes and loading direction. The performance of the new CBM model has been tested by performing parametric analyses which elucidate the role of cross-anisotropic elastic properties on the yield surface of a granular rock. Furthermore, its accuracy has been assessed against laboratory results available for two sandstones exhibiting dependence of the yield stress on the orientation of the bedding planes. Despite the simplicity of the selected model, the results emphasize that the proposed approach captures the salient features of the deformation response of anisotropic granular rocks, thereby disclosing an intimate connection between grain-scale energy release and cataclastic yielding which greatly simplifies the mathematical description of intrinsic inelastic anisotropy.

58 GEOSCIENCES↗

Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers

Understanding and optimizing the key mechanisms used in the synthesis of pitch-based carbon fibers (CFs) are challenging, because unlike polyacrylonitrile-based CFs, the feedstock for pitch-based CFs is chemically hetero- geneous, resulting in complex fabrication leading to inconsistency in the final properties. In this work, we use molecular dynamics simulations to explore the processing and chemical phase space through a framework of CF models to identify their effects on elastic performance. The results are in excellent agreement with experiments. We find that density, followed by alignment, and functionality of the molecular constituents dictate the CF mechanical properties more strongly than their size and shape. Last, we propose a previously unexplored fabrication route for high-modulus CFs. Unlike graphitization, this results in increased sp 3 fraction, achieved via generating high-density CFs. In addition, the high sp 3 fraction leads to the fabrication of CFs with isometric compressive and tensile moduli, enabling their potential applications for compressive loading.

01 COAL, LIGNITE, AND PEAT↗

Integrated Dynamic Facade Control with an Agent-based Architecture for Commercial Buildings

Dynamic façades have significant technical potential to minimize heating, cooling, and lighting energy use and peak electric demand in the perimeter zone of commercial buildings, but the performance of these systems is reliant on being able to balance complex trade-offs between solar control, daylight admission, comfort, and view over the life of the installation. As the context for controllable energy-efficiency technologies grows more complex with the increased use of intermittent renewable energy resources on the grid, it has become increasingly important to look ahead towards more advanced approaches to integrated systems control in order to achieve optimum life-cycle performance at a lower cost. This study examines the feasibility of a model predictive control system for low-cost autonomous dynamic façades. A system architecture designed around lightweight, simple agents is proposed. The architecture accommodates whole building and grid level demands through its modular, hierarchical approach. Automatically-generated models for computing window heat gains, daylight illuminance, and discomfort glare are described. The open source Modelica and JModelica software tools were used to determine the optimum state of control given inputs of window heat gains and lighting loads for a 24-hour optimization horizon. Penalty functions for glare and view/ daylight quality were implemented as constraints. The control system was tested on a low-power controller (1.4 GHz single core with 2 GB of RAM) to evaluate feasibility. The target platform is a low-cost ($35/unit) embedded controller with 1.2 GHz dual-core cpu and 1 GB of RAM. Configuration and commissioning of the curtainwall unit was designed to be largely plug and play with minimal inputs required by the manufacturer through a web-based user interface. An example application was used to demonstrate optimal control of a three-zone electrochromic window for a south-facing zone. The overall approach was deemed to be promising. Further engineering is required to enable scalable, turnkey solutions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Guarded Hot Cylinder Apparatus for Characterization of Thermal Insulation Systems and Materials at Liquid Hydrogen Temperatures

As interest in liquid hydrogen (LH2) continues to grow within the energy and mobility sectors, so does the demand for testing capabilities at deep cryogenics temperatures. However, cost-, complexity-, and safety-related challenges associated with handling LH2 effectively limit the landscape of possible options. As an alternative, LH2 temperatures can be accessed via a helium-based cryogenic refrigerator, or “cryocooler”. Recently, NASA and its partners CB&I and Shell began the development of a cryocooler-based calorimeter to characterize the thermal performance of insulations and other materials down to 20 K. Deemed the Guarded Hot Cylinder (GHC), the apparatus utilizes a small vacuum chamber in conjunction with a GM cryocooler and trim heater to control the cold boundary temperature. A sealed, cylindrical copper cup bolts to the cryocooler and houses the material specimen, with an internal, cylindrical test heater assembly to maintain the warm boundary. The steady-state heat load, traveling radially through the specimen, is measured via the electrical input power to the test heater and then used to evaluate the material’s absolute thermal performance. Initial checkout and validation of the GHC using a common bulk-fill insulation material showed close agreement with published data from standardized LN2 boiloff calorimetry testing. The instrument is now considered a lab standard, with the goal of incorporating it into the ASTM C1774 standard in the future, and it is in continuous use, examining insulation materials for next-generation LH2 applications.

Swanger, Adam (ORCID:000000021487592X)↗

Three-Dimensional Grid Visualization for Planning Activities: A Dubai Case Study

National Laboratory of the Rockies (NLR), in collaboration with the Dubai Electricity and Water Authority (DEWA) and Infra-X, has undertaken the Energy Visualization Analysis Project. The aim of this project is to enhance analytical and 3D visualization capabilities for distribution network planning and renewable energy integration. As modern grid continues to evolve with large-scale solar PV deployment and emerging distributed energy resources (DERs), the ability to effectively analyze, visualize, and communicate complex grid behaviors has become increasingly critical. The project focuses on developing empirical use cases based on real distribution feeder data and engineering workflows, ensuring the outcomes are directly aligned with operational environment. Through time-series power flow simulations and nodal hosting capacity analysis, the study quantifies the impacts of high PV penetration on voltage and thermal limits within representative 11 kV feeders. These analyses identify specific nodes and conditions where DER integration challenges arise. Furthermore, a Battery Energy Storage System (BESS) optimization algorithm was applied to determine the optimal size and placement of storage systems that can mitigate network constraints and enhance hosting capacity. The comparative results between base-case and BESS-augmented scenarios clearly demonstrate improvements in network stability and load management efficiency. In parallel, the NLR team developed an immersive 3D visualization framework, enabling interactive exploration of grid simulations using commodity head-mounted display (HMD) systems. This framework transforms conventional 2D simulation data into spatially intuitive visual environments - allowing engineers to analyze feeder conditions, PV hosting potential, and BESS effects in real time. This report represents the first foundational phase in establishing a visualization-driven analytical ecosystem. It provides a methodological foundation for data integration, visualization architecture, and simulation-based decision support, paving the way for large-scale adoption of immersive visualization across DEWA's Smart Grid Initiative, R&D activities, and future network resilience studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Image-Based Digital Twin for Assessing the Coupled Electro-Chemo-Mechanical Behavior of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The discrete nature of the images' pixel points is employed throughout the model and approximation construction. The mechanical model is verified using an image-based microstructure under tensile loading. A transient electro-chemo-mechanical coupled simulation is performed to evaluate the potential micro-cracking induced degradation of the battery cathode material subjected to charge/discharge cycling.

battery degradation↗

Microstructure-sensitive mechanical behavior of an additively manufactured psuedoelastic shape memory alloy

The additive manufacturing of shape memory alloys into complex geometries enables fabrication of advanced functional systems across a variety of fields and domains. This work presents results focused on the mechanical behavior of additively manufactured shape memory pseudoelastic NiTi. The deformation induced solid state phase transformation from austenite to martensite allows this system to accommodate large recoverable strains. This deformation behavior is fundamentally driven by crystal-scale transformation physics. Laser powder bed fusion processing reveals that the resulting microstructure, both grain morphology and crystallographic texture, is strongly dependent on the manufacturing processing history. Exhaustive mechanical testing demonstrates that these microstructural factors strongly impact both tensile and cyclic stress–strain behavior. Cyclic dissipative behavior, however, is similar across all tested microstructures following an initial transient period. Remarkably, analysis of spatial strain fields during tensile loading reveals two distinctly different localization “modes”. The first is initiation of localized deformation bands which continuously propagate through the tensile bar during loading. In the second mode localization is observed but lacks propagation; instead additional localization cites nucleate during subsequent loading. The latter phenomena is suspected to be driven by grain-scale deformation physics as the localized band morphologies coincide with grain morphologies. These phenomena strongly impact the resulting aggregate stress–strain behavior. Hence, manufacturers and designers of psuedoelastic functional components must at the very least consider the potential variability in properties when considering additive manufacturing processing. More ideally the process–structure–property relations can be used to further tailor and optimize final functional performance.

Additive manufacturing↗

Surveying Phase Modifier Functional Groups for Applications to Ln(III) Separations

The application of N,N,N',N'-tetraoctyl diglycolamide (TODGA) in solvent extraction systems for lanthanide (Ln) separations is well understood. In these systems, the formation of a third phase has motivated the use of phase modifiers to enable higher concentrations of H + and Ln common to industrial processes. Several different phase modifiers with applications to diglycolamide (DGA) systems have previously been reported, with a focus on tri-n-butyl phosphate (TBP), N,N'-dihexylactanamide (DHOA), N,N-dioctyl-2-hydroxyacetamide (DOHyA), N,N'-dimethyl-N,N'-dioctylhexylethoxy malonamide (DMDOHEMA), and octanol. While the primary utility of phase modifiers is the increased metal loading, they can have significant effects on the metal distribution ratios, which are well described by the energetics of the extraction process itself. However, the mechanisms by which phase modifiers impact distribution ratios are not generally understood. This work considers the ability of phase modifiers to affect Ln distribution ratios by using phase modifiers with two different functional groups (–Cl and –C≡N) and an octyl alkyl chain in a TODGA and n-dodecane system. Determining the effect of chlorooctane and octane nitrile is important for understanding how phase modifier functional groups and their hydrogen bonding interactions affect Ln extraction. Through combining distribution ratio measurements with organic phase spectroscopic investigations, the impact of chlorooctane and octane nitrile on Ln extraction and their inner-sphere complexes is reported. The addition of either chlorooctane or octane nitrile to TODGA in n-dodecane decreases Ln extraction while maintaining the same inner-sphere Ln complex. The lack of change in inner-sphere Ln-TODGA coordination upon incorporation of phase modifiers and the significant impact of these phase modifiers on distribution ratios suggest the importance of a supramolecular structure. Understanding the role of chlorooctane and octane nitrile on the organic phase structure at longer length scales has been identified as an avenue for future investigations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cross-scale Efficient Tensor Contractions for Coupled Cluster Computations Through Multiple Programming Model Backends

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.

74 ATOMIC AND MOLECULAR PHYSICS↗

Microstructural Changes to Thermally Sprayed Materials Subjected to Dynamic Compression

Dynamic compression of materials can induce a variety of microstructural changes. As thermally-sprayed materials have highly complex microstructures, the expected pressure at which changes occur cannot be predicted a priori. In addition, typical in-situ measurements such as velocimetry are unable to adequately diagnose microstructural changes such as failure or pore collapse. Quasi-isentropic compression experiments with sample recovery were conducted to examine microstructural changes in thermally sprayed tantalum and tantalum-niobium blends up to 8 GPa pressure. Spall fracture was observed in all tests, and post-shot pore volume decreased relative to the initial state. The blended material exhibited larger spall planes with fracture occurring at interphase boundaries. An estimate of the pressure at which pore collapse is complete was determined to be ~26 GPa for pure tantalum and ~19 GPa for the tantalumniobium blend under these loading conditions.

36 MATERIALS SCIENCE↗

Sierra/SD – Verification Test Manual – 5.22

Verification and validation (V&V) of scientific computing programs are important at Sandia National Labs due to the expanding role of computational simulation in managing the United States nuclear stockpile. The complexities of structural response calculations used to analyze physical problems, the varieties of codes applied to the calculations, and the importance of accurate predictions when assessing field conditions demand confidence in the consistency and accuracy of computer codes. Confidence in the accuracy of the predictions arising from computer simulations must ultimately be gained through verification and validation. The Sierra salinas structural dynamics analysis code, Sierra/SD, is used at the DOE Laboratories, and in several DOD projects. The roles of Sierra/SD in the qualification of weapon systems and components for normal and hostile environments throughout the Stockpile-to-Target Sequence include to, • Redesign weapon components. • Certify weapon components and systems for target environments such as hypersonic vehicles. • Certify that components will survive the thermal mechanical shock loads associated with hostile environments. • Evaluate current stockpile issues, including issues associated with uncertainty quantification. • Address many other problems that are encountered in stockpile management. The Sierra/SD verification plan is described, and an evolving set of key verification tests are described in detail. The verification tests ensure the correctness of the mathematics and numerical algorithms associated with functionality describing engineering phenomena. Development is in accordance with a set of tailored Software Quality Engineering (SQE) practices. SQE practices guide the overall verification and validation effort.

97 MATHEMATICS AND COMPUTING↗

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF) theory, deliver the desired accuracy, but have impractical scaling for modeling biosystems with thousands of atoms. Combining molecular fragmentation with MP2 perturbation theory, this study presents an innovative approach that enables biomolecular-scale ab initio molecular dynamics (AIMD) simulations at WF theory level. Leveraging the resolution-of-the-identity approximation for Hartree-Fock and MP2 gradients, our approach eliminates computationally intensive four-center integrals and their gradients, while achieving near-peak performance on modern GPU architectures. The introduction of asynchronous time steps minimizes time step latency, overlapping computational phases and effectively mitigating load imbalances. Utilizing up to 9,400 nodes of Frontier and achieving 59% (1006.7 PFLOP/s) of its double-precision floating-point peak, our method enables us to break the million-electron and 1EFLOP/s barriers for AIMD simulations with quantum accuracy.

Kurzak, Jakub↗

Air Blast Mesh Sensitivity and Pressure Mapping Study

Nose cone structural and aerodynamic characteristics are essential for intelligent design of aircraft, spacecraft, and ballistic systems. Finite element analysis can be used to help understand the structural integrity and flight characteristics of different nose cones. A mesh sensitivity study was undertaken for a particular nose cone geometry that was used in tests at LANL facilities in order to confirm the integrity of the meshed geometry. A simple cone that best matched closed-form theoretical solutions was modeled, and received good correlation to the theory. Complexity was then added back to the nose cone. Parameters applied to the simple cone were then implemented in the nose cone geometry giving assurance of accuracy after the geometry was changed. Nose cone results averaged 6.3% error for radial displacement when compared with the theoretical. Hoop stress averaged 6.0% error and meridional stress averaged 5.7% error at the finest mesh level. Meshes showed signs of convergence when compared to all three theoretical solutions. Finally, pressure time-history data from LANL computational fluid dynamics simulations was applied to the surface of the final nose cone geometry. The pressure data was interpolated from pressure gauge locations onto nearby meshed elements, which allowed for FEA software to run simulations on the cone with the pressure data as a loading condition. The pressure mapping resulted in the ability to understand the nose cone’s rigid body motion that in turn can inform design of future nose cones.

42 ENGINEERING↗

Thermal Frequency Drift of 3D Printed Microwave Components

Fabrication of microwave slot array antennas and waveguide bandpass and notch filters using 3D printing has significant advantages in terms of speed and cost even for parts with high mechanical complexity. One disadvantage of Stereolithography (SLA) 3D printed, copper plated microwave components is that some SLA resins have a high Coefficient of Thermal Expansion (CTE), quoted in micrometers per meter per degree or 10 -6 per degree. Compared to typically used metals such as aluminum (CTE 24 × 10 -6 ·K -1 ) and copper (CTE 17 × 10 -6 ·K -1 ), SLA resin can have CTE above 100 × 10 -6 ·K -1 . Resonant structures experience significant frequency drift with temperature changes on the order of 10–50 °C. The issue of 3D printed microwave structures changing frequency characteristics significantly with temperature shift has not been addressed or reviewed in current literature. We measured and simulated the effect of temperature change on a slot array, cavity notch filters, and post loaded waveguide bandpass filters. We tested several types of SLA resin, different plating techniques, and also Direct Metal Laser Sintering (DMLS) and Binder Infusion metal 3D printing. Performance as a function of temperature is presented for these alternatives.

three-dimensional printing↗

COMBUSTION AND EMISSION CHARACTERISTICS OF A LEAN AXIAL-STAGE COMBUSTOR

Gas turbine engines with high operational flexibility represent an important area of research. In support of this, the reduction of NOx emissions at high-temperature, full-load conditions are the main target of this research study. To overcome the challenge of decreasing the residence time of hot exhaust gas in the burner, the approach of axial-staged combustion has been used, which aims to burn at lean conditions. A main combustion stage with a conventional burner is followed by a jet-in-crossflow (JIC) stage downstream. This second combustion stage, the test section, burns well over a third of the total fuel amount, which is added by a jet inlet. A steady Computational Fluid Dynamics (CFD) model in Star-CCM+ was created to analyze the JIC stage. A structured mesh grid with 1.7 million cells and local refinement domains was used along with RANS equations, Realizable k-ε turbulence, Complex Chemistry model with Laminar Flame Concept (LFC) applied. The findings of the computational model include a detailed description of the flow field, focusing on vortex formation and penetration depth. Three vortex types and local pressure losses of up to 6% in the mixing domain were identified. Results were compared with similar data from literature and a very good match was yielded. Optical laser diagnostics should work well to capture the predicted flow penetration. The highest local reaction rates were observed inside a thin flame front, 4 to 6 diameters downstream of the jet. The jet showed a limited expansion into the available channel domain, resulting in low heat release and a methane conversion of only 52%. Providing an enhanced amount of oxygen was proven to increase the CH4 conversion significantly. Emissions were analyzed for an estimated species composition from the main burner. A CO production of 9.85‰ and the reduction of an incoming NOx amount by 15% were determined, outlining the potential of axial-staged combustion. Further numerical investigation along with experimental verification is in progress.

03 NATURAL GAS↗

Ultra-thin and strong formvar-based membranes with controlled porosity for micro- and nano-scale systems

Here, we present a methodology for developing ultra-thin and strong formvar-based membranes with controlled morphologies. Formvar is a thin hydrophilic and oleophilic polymer inert to most chemicals and resistant to radiation. The formvar-based membranes are viable materials as support structures in micro- and macro-scale systems depending on thinness and porosity control. Tunable sub-micron thick porous membranes with 20%–65% porosity were synthesized by controlling the ratios of formvar, glycerol, and chloroform. This synthesis process does not require complex separation or handling methods and allows for the production of strong, thin, and porous formvar-based membranes. An expansive array of these membrane characterizations including chemical compatibility, mechanical responses, wettability, as well as the mathematical simulations as a function of porosity has been presented. The wide range of chemical compatibility allows for membrane applications in various environments, where other polymers would not be suitable. Our formvar-based membranes were found to have an elastic modulus of 7.8 GPa, a surface free energy of 50 mN m -1 and an average thickness of 125 nm. Stochastic model simulations indicate that formvar with the porosity of ~50% is the optimal membrane formulation, allowing the most material transfer across the membrane while also withstanding the highest simulated pressure loadings before tearing. Development of novel, resilient and versatile membranes with controlled porosity offers a wide range of exciting applications in the fields of nanoscience, microfluidics, and MEMS.

36 MATERIALS SCIENCE↗

A Model for Joint Probabilistic Forecast of Solar Photovoltaic Power and Outdoor Temperature

In this paper, a stochastic model is proposed for a joint statistical description of solar photovoltaic (PV) power and outdoor temperature. The underlying correlation emerges from solar irradiance that is responsible in part for both the variability in solar PV power and temperature. The proposed model can be used to capture the uncertainty in solar PV power and its correlation with the electric power consumption of thermostatically controlled loads. First, a model for solar PV power that explicitly incorporates the stochasticity due to clouds via a regime-switching process between the three classes of sunny , overcast and partly cloudy is proposed. Then, the relationship between temperature and solar power is postulated using a second-order Volterra model. This joint modeling is leveraged to develop a joint probabilistic forecasting method for solar PV power and temperature. Real-world datasets that include solar PV power and temperature measurements in California are analyzed and the effectiveness of the joint model in providing probabilistic forecasts is verified. The proposed forecasting methodology outperforms several reference methods thus portraying that the underlying correlation between temperature and solar PV power is well defined and only requires a simple lower-complexity sampling space.

14 SOLAR ENERGY↗