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Results for “Multi-Scale Experimental Validation”

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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Scalable phononic metamaterials: Tunable bandgap design and multi-scale experimental validation

Phononic metamaterials offer unprecedented control over wave propagation, making them essential for applications such as vibration isolation, waveguiding, and acoustic filtering. However, achieving scalable and precisely tunable bandgap properties across different length scales remains challenging. This study presents a user-friendly design framework for phononic metamaterials, enabling ultra-wide bandgap tunability (B/ω c ratios up to 172 %) across multiple frequency ranges and scales. Using finite element simulations of a Yablonovite-inspired unit cell, we establish a comprehensive parametric design space that illustrates how geometric parameters, such as sphere size and beam diameter, controls bandgap width and frequency. The scalability and robustness of the framework are validated through experimental testing on additively manufactured structures at both macro (10 mm) and micro (80 µm) scales, fabricated using Stereolithography and Two-Photon Polymerization. Transmission loss measurements, conducted with piezoelectric transducers and laser vibrometry, closely match simulations in the kHz and MHz frequency ranges, confirming the reliability and consistency of the bandgap behavior across scales. This work bridges theory and experiments at multiple scales, offering a practical methodology for the rapid design of phononic metamaterials and expanding their potential for diverse applications across a broad range of frequencies.

36 MATERIALS SCIENCE↗

Atoms to Aircraft to Spacecraft

The next generation of aerospace systems requires materials and structures that combine high performance at high utilization in short missions with the possibility of high rate production, without excessive non-recurring cost, to allow for rate flexibility and shorter structural life cycles. The development of materials and structures that offer this flexibility in rate without negatively influencing performance and economic viability will require a matching and overlapping experimental and computational design approach. The objective is to go from Atom to Airframe to Spaceframe for thermoplastic unidirectional tape based fastener-free assemblies. Thermoplastic composites are chosen as the focus because these materials allow for reversible fusion bonding in every stage of their life cycle after synthesis. Our strategy is to combine multi-scale computational approaches with multi-scale experimental activities to develop an understanding of and capabilities to manufacture custom unidirectional thermoplastic tape. This tape will be the basis for our high-rate multiple-technology manufacturing approach validated by the production of two representative demonstrators for urban air mobility vehicle structures. The multi-disciplinary team will work in an integrated manner to effectively combine computational approaches with experimental approaches at each stage of characteristic manufacturing flows. The team aims for tools and technology to quantify the thermo-rheological aspects of unidirectional tape-based production and assembly of aerospace quality thermoplastic components as well as for validated tools for unidirectional tape-based thermoplastic preform and part design and manufacture. The work will be used to design and build two demonstration structural parts characteristic for urban air mobility vehicles.

Paul Ziehl↗

AERoBOND Project Summary

Under NASA’s Convergent Aeronautics Solutions (CAS) project, the Adhesive-Free Bonding of Complex Composites (AERoBOND) project investigated off-stoichiometric epoxy polymers for fast, reliable assembly of epoxy matrix composite structures. The project goal was to demonstrate feasibility of the AERoBOND joining method by demonstrating mechanical properties greater than 80% of conventional co-cured materials while reducing structure weight by 1%. The project consisted of three convergent research areas: material and process development, systems analysis, and material and process modeling. Material and process development was the largest component of AERoBOND with approximately 6 FTE and 1WYE of support to formulate and characterize new resins, prepare carbon fiber prepregs, fabricate laminates, measure mechanical properties, analyze failure results, and select material and process improvements. The systems analysis activity estimated the potential reduction in part count and aircraft weight by comparing models of composite wing boxes with no fasteners (co-cured structure), fasteners in major joints (co-cured stringers), and fasteners in all joints. The materials and process modeling activity included a molecular model of the AERoBOND materials system to predict mechanical properties of resins with offset stoichiometry and a process model to predict the effect of resin formulation and processing conditions on the extent of mixing and degree of cure in a finished joint. As the number of airline passenger trips doubles in the next 20 years (IATA/Tourism Economics Air Passenger Forecasts, April 2019), the increased demand for new commercial aircraft is now the single greatest technical challenge to the airframe manufacturing industry. To meet efficiency requirements, new aircraft must be fabricated primarily from high performance structural composites, but manufacturing processes are inherently slow with the largest bottleneck attributed to assembly and installation of fasteners (NASA/TM–2019-220428). Manufactures of commercial transport aircraft are compelled to install more than 100,000 redundant fasteners into bonded joints to prevent failures due to unpredictable weak bonds. In structural adhesive bonds, the interface between adherend and adhesive is nearly two-dimensional making it susceptible to minute quantities of contamination, which can cause weak bonds. Currently, bond strength assessment is only possible through destructive testing (i.e., breaking the joint). For these reasons, regulatory organizations such as the Federal Aviation Administration (FAA) often require redundant load paths in secondary-bonded, primary-structures to alleviate concerns with bond performance. The AERoBOND process enables reflow of matrix resin during assembly to eliminate the material discontinuity at the interface, thereby eliminating the dependence of mechanical performance on interfacial adhesion. The AERoBOND joint is equivalent to the interlaminar region obtained during a co-cure process, so joint performance depends on the cohesive properties of the matrix resin. Conventional co-cured structures, although too costly and complex for large-scale manufacturing, are trusted by manufacturers and regulators, and are certified for flight with few or no redundant fasteners.Systems analysis performed on a composite wing model at the scale of a single-aisle commercial transport aircraft indicated that >20,000 redundant fasteners per wing could be eliminated by implementing the AERoBOND joining method. A total weight reduction of 15% was predicted in a wing box by eliminating fasteners and thinning components that must no longer support localized fastener loads and accommodate fastener dimensions. Interlaminar shear fracture toughness measured by the end-notched flexure test was greater than 1 kJ/m2 (nearly 140% of the co-cured benchmark property), which is greatly in excess of the project goals for mechanical properties. Testing was planned to measure interlaminar tensile fracture toughness as well as interlaminar tensile and shear strengths using the same AERoBOND configuration, but was delayed due to closure of LaRC facilities during the COVID-19 pandemic. The AERoBOND process model is partially validated and available for experimental use. It allows the user to input AERoBOND process parameters such as material composition, laminate configuration, and cure cycle to predict the final cure state of the AERoBOND joint. A preliminary, multi-scale material model was developed to predict AERoBOND joint mechanical properties (stiffness and strength) based on the cure state of the joint provided by the process model. The timing for transition of this technology within NASA is excellent as NASA initiates new enduring projects to address composites manufacturing rate challenges. AERoBOND technology is well suited to AAVP/AATT objectives for rapid manufacturing of a composite wing. A minimal effort (1 FTE/$15k procurement/0 WYE) is proposed in FY21 to continue a minor mechanical testing effort and maintain a SAA with ASX composites to develop commercial quality prepreg material. An RFI with the composites industry is suggested to quantify the technology gap between the current TRL and the TRL needed for transition to industry. A moderate effort [3-4 FTE/$150k/1 WYE (~$115k)] is proposed in FY22 for the “high rate composites manufacturing” project currently in planning. The partnership with ASX Composites will be expanded to produce material for sub-element/element-scale “panel-off” activities. Industry partnerships with airframe manufacturers is an expected component to explore damage tolerance and environmental stability. Further development of multi-scale modeling tools (process model, meso-scale model, and molecular model) is planned to enhance and deliver tools for rapid manufacturing infusion.

Frank Louis Palmieri↗

Modification and analysis of context-specific genome-scale metabolic models: methane-utilizing microbial chassis as a case study

ABSTRACT Context-specific genome-scale model (CS-GSM) reconstruction is becoming an efficient strategy for integrating and cross-comparing experimental multi-scale data to explore the relationship between cellular genotypes, facilitating fundamental or applied research discoveries. However, the application of CS modeling for non-conventional microbes is still challenging. Here, we present a graphical user interface that integrates COBRApy, EscherPy, and RIPTiDe, Python-based tools within the BioUML platform, and streamlines the reconstruction and interrogation of the CS genome-scale metabolic frameworks via Jupyter Notebook. The approach was tested using -omics data collected for Methylotuvimicrobium alcaliphilum 20Z R , a prominent microbial chassis for methane capturing and valorization. We optimized the previously reconstructed whole genome-scale metabolic network by adjusting the flux distribution using gene expression data. The outputs of the automatically reconstructed CS metabolic network were comparable to manually optimized i IA409 models for Ca-growth conditions. However, the CS model questions the reversibility of the phosphoketolase pathway and suggests higher flux via primary oxidation pathways. The model also highlighted unresolved carbon partitioning between assimilatory and catabolic pathways at the formaldehyde-formate node. Only a very few genes and only one enzyme with a predicted function in C1 metabolism, a homolog of the formaldehyde oxidation enzyme ( fae1-2 ), showed a significant change in expression in La-growth conditions. The CS-GSM predictions agreed with the experimental measurements under the assumption that the Fae1-2 is a part of the tetrahydrofolate-linked pathway. The cellular roles of the tungsten (W)-dependent formate dehydrogenase ( fdhAB ) and fae homologs ( fae1-2 and fae3 ) were investigated via mutagenesis. The phenotype of the f dhAB mutant followed the model prediction. Furthermore, a more significant reduction of the biomass yield was observed during growth in La-supplemented media, confirming a higher flux through formate. M. alcaliphilum 20Z R mutants lacking fae1-2 did not display any significant defects in methane or methanol-dependent growth. However, contrary to fae1, the fae1-2 homolog failed to restore the formaldehyde-activating enzyme function in complementation tests. Overall, the presented data suggest that the developed computational workflow supports the reconstruction and validation of CS-GSM networks of non-model microbes. IMPORTANCE The interrogation of various types of data is a routine strategy to explore the relationship between genotype and phenotype. An efficient approach for integrating and cross-comparing experimental multi-scale data in the context of whole-genome-based metabolic network reconstruction becomes a powerful tool that facilitates fundamental and applied research discoveries. The present study describes the reconstruction of a context-specific (CS) model for the methane-utilizing bacterium, Methylotuvimicrobium alcaliphilum 20Z R . M. alcaliphilum 20Z R is becoming an attractive microbial platform for the production of biofuels, chemicals, pharmaceuticals, and bio-sorbents for capturing atmospheric methane. We demonstrate that this pipeline can help reconstruct metabolic models that are similar to manually curated networks. Furthermore, the model is able to highlight previously overlooked pathways, thus advancing fundamental knowledge of non-model microbial systems or promoting their development toward biotechnological or environmental implementations.

Kulyashov, M. A.↗

Enabling Low-Temperature (LTP) Ignition Technologies for Multi-Mode Engines through the Development of a Validated High-Fidelity LTP Model for Predicative Simulations Tools

The goal of multi-mode engine architectures is to extend current lean-burn dilution limits with renewable fuels, which requires spark plugs to deposit high energies (hundreds of mJ) in order to initiate ignition and complete combustion. At elevated energy deposition rates, spark plugs experience increased electrode erosion and thermal losses, which ultimately shortens the spark-plug lifetime and lowers ignition efficiency. As such, in order to safeguard the efficiency gains of multi-mode concepts, new and improved ignition technologies are required. Recently, non-equilibrium low-temperature plasmas (LTP) have been shown to promote energy-efficient ignition via quenching and transport of electronically excited atoms and molecules, selective radical production and fast heating of hydrocarbon/air mixtures [1-2]. Thus, LTP is seen as a technology that can potentially improve the energy extraction efficiency of fuels, while enabling kinetically controlled combustion modes towards fuel leaner conditions to realize current DOE VTO goals of improving the sustainability of future mobility [3]. Although many previous studies have demonstrated the efficacy of plasma-assisted ignition to enhance combustion, the detailed enhancement mechanisms remain largely unknown, especially for oxygenated fuels and at elevated pressures that are most relevant to practical engine conditions. These barriers hinder the development of accurate and comprehensive numerical models that seek to describe LTP-based ignition in existing engine design software tools and methods. Current state-of-the-art simulation capabilities for LTP ignition systems are in need of improvements since they deliver qualitative results only due to important limitations of existing approaches. Firstly, validated kinetic models with elementary steps for plasma discharges in oxygenated fuel/air mixtures of relevance to the transportation sector are required. Such kinetic models do not exist at present and will be developed and validated within this project. Secondly, plasma discharges and reactive mixture ignition are multi-scale, unsteady processes requiring high-performance numerical methods and software that execute efficiently on DOE supercomputers. Such software does not exist at present and will be developed and applied to practical LTP ignition scenarios as part of this project. Thirdly, experimental databases that are tailored to serve as benchmark in support of the development of predictive computational models of LTP ignition do not exist and will be part of this project.

33 ADVANCED PROPULSION SYSTEMS↗

Prototype Biology-Based Radiation Risk Module Project

Biological effects of space radiation and risk mitigation are strategic knowledge gaps for the Evolvable Mars Campaign. The current epidemiology-based NASA Space Cancer Risk (NSCR) model contains large uncertainties (HAT #6.5a) due to lack of information on the radiobiology of galactic cosmic rays (GCR) and lack of human data. The use of experimental models that most accurately replicate the response of human tissues is critical for precision in risk projections. Our proposed study will compare DNA damage, histological, and cell kinetic parameters after irradiation in normal 2D human cells versus 3D tissue models, and it will use a multi-scale computational model (CHASTE) to investigate various biological processes that may contribute to carcinogenesis, including radiation-induced cellular signaling pathways. This cross-disciplinary work, with biological validation of an evolvable mathematical computational model, will help reduce uncertainties within NSCR and aid risk mitigation for radiation-induced carcinogenesis.

Terrier, Douglas↗

Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries

Electrochemical interfaces are critical to the performance and durability of lithium-ion batteries (LIBs). The solid electrode-electrolyte interphase (SEI and CEI) structures that form during cycling can passivate reactive surfaces, ensuring safe operation, but also may contribute to performance degradation. Understanding the microscopic factors influencing interphase formation, growth, and evolution is essential for balanced battery design. While significant research has focused on the anode-electrolyte interphase (SEI), the cathode-electrolyte interphase (CEI) remains less explored, despite its importance in high-voltage and advanced battery technologies. Challenges in conducting in-situ or operando experiments arise from the occluded nature of these interfaces and the long timescales involved, often leading to biased interpretations. A validated multi-scale, multi-physics modeling approach, integrated with advanced characterization techniques, can effectively elucidate the intrinsic stability of electrolyte and cathode surfaces, the impact of chemical heterogeneity, and the role of microstructural features on CEI performance. In conclusion, this article reviews current modeling and simulation strategies for studying CEI in advanced LIBs and highlights opportunities for future methodological advancements and experimental integration.

Cathode-electrolyte interphase↗

Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

multi-scale modeling↗

A methodology for domain overlapping coupling of thermal-hydraulic systems

Multi-scale coupling has increasingly drawn attention as a promising approach for modeling thermal systems. Traditional system codes provide fast and robust predictions at the plant scale, while high-fidelity computational fluid dynamics (CFD)-based tools resolve localized flow and heat transfer phenomena with greater accuracy. By combining these complementary strengths, co-simulations enable multi-scale analysis that would otherwise be computationally prohibitive for a standalone CFD code. Here, this work introduces a robust and problem-agnostic domain overlapping (DO) coupling between the system thermal-hydraulic (STH) code System Analysis Module (SAM) and the coarse-mesh CFD code Pronghorn. Both applications belong to the Comprehensive Reactor Analysis Bundle (BlueCRAB) code suite, a code suite in active development at the Idaho National Laboratory (INL), tailored for multi-physics analysis of advanced reactors. Unlike previous approaches, BlueCRAB supports an agnostic interface between codes based on different fidelity, while its coupling formulation can address arbitrary flow geometries with multiple inlets and outlets in coupled components. The implemented method leads to consistent pressure drops, enthalpies, and scalar concentrations between coupled SAM and Pronghorn simulations. The methodology is demonstrated through two verification tests, which ensure the numerical consistency and conservation across the codes, and through one validation test against experimental data. The proposed problems explore different physical aspects inherent to thermal systems, with particular attention given to nuclear reactor analysis. These include buoyancy-driven flows, complex flow patterns, and setups with multiple inlets and outlets, representing challenges in advanced reactor applications.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Radiation damage effects in beryllium for next generation neutrino beam targetry (Final Technical Report)

Current and future high-power accelerators put severe requirements on materials used for target and beam windows and target facilities have been recognized as a critical challenge in development of future particle accelerators. In accelerators, window and target materials are exposed to extreme conditions, which include bombardment with very high energy protons (1- 100 GeV) and thermomechanical shock waves. Radiation can cause direct damage in the material, and it leads to production of transmutation products (especially helium), both phenomena having a potential adverse effect on the stability and durability of the target/window material. At high enough temperatures, He can aggregate to form gas bubbles, which in turn cause significant dimensional changes (swelling), enable easy crack propagation, and eventually cause failure by fracture. On the other hand, if the temperature is too low, radiation damage accumulates in the form of internal defects (e.g., dislocations), leading to hardening and a decreased ductility of the material. In this project, we will focus on beryllium since it is considered to be one of the candidate materials for beam windows and targets in the next-generation proton accelerators, e.g., the Long Baseline Neutrino Facility (LBNF). Radiation effects in Be have been studied in the context of nuclear fusion reactor applications. However, key differences exist between reactor and accelerator conditions, including neutron vs. proton irradiation, continuous vs. pulsed beam flux, much higher energies of bombarding particles in accelerators, and higher operating temperatures for typical reactors. For example, the impact of beam pulsing on the radiation damage and the He bubble kinetics is largely unknown. While results obtained on Be from fusion research might not be directly transferrable to understanding target materials, there is an opportunity to bring state-of-the-art tools from materials research in nuclear reactors to aid design of target and beam window materials in high-power accelerators. To this end, the overarching goal of this project are to develop an experimentally-validated computational framework capable of predicting radiation damage evolution in beryllium relevant to beam window and target conditions, focusing on He bubble formation and growth as a function of irradiation temperature. Our model will be based on the cluster dynamics formalism, where size distribution of defects and He bubbles is simulated as a function of time, temperature, and radiation dose. Parameters for the model will be taken from published experiments and from high-fidelity atomistic simulations proposed in this project. In addition, we will carry out a series of targeted ex-situ and in-situ dual-beam experiments using low-energy protons to provide critical data for validation of the model on the effects of radiation on He clustering, He bubble distribution, and dislocation loop density/size in proton irradiated Be.

36 MATERIALS SCIENCE↗

Multi-scale dynamic modeling and validation of radial flow fixed bed contactors for post-combustion CO 2 capture using bench scale and pilot plant data

Here, in this work, a multi-scale model of a radial flow fixed bed contactor packed with a carbon sorbent is developed and validated with laboratory-scale and pilot plant scale dynamic data. For the lab scale system, the model results were compared with low, medium and high gas and sweep flowrates, yielding root mean square error (RMSE) of 0.80, 0.63, 0.96 CO 2 mol%, respectively, for the outlet CO 2 concentration profile considering the entire A-D cycle. For the bed outer temperature profile, maximum RMSE was found to be 5.5 °C considering all flowrates and entire A-D cycles. An experimental campaign was developed and applied to a pilot plant at Technology Center Mongstad (TCM), Norway. Approaches were developed for pre-processing of data including consideration of the effect of gas mixing, measurement delay, and determination of cyclic steady-state conditions. Considering profiles during A-D cycles for all test runs, it was found that the maximum RMSE for pressure drop, temperature for the outer section of the bed, temperature for the middle section of the bed, and outlet CO 2 concentration profile remained less than 1.5 mbar, 3.5 °C, 2.8 °C, and 1.3 CO 2 mol%, respectively. The validated model was used to perform sensitivity studies on several key design operating variables for the adsorption-desorption cycle. It was found that the flow rate and concentration of flue gas have dominant nonlinear effects on the breakthrough time while the desorption time was strongly affected by the sweep gas flowrate for the specific sorbent being evaluated in this study.

20 FOSSIL-FUELED POWER PLANTS↗

A Multi-Scale Sampling Strategy for Detecting Physiologically Significant Signals in AVIRIS Imagery

Models of photosynthetic production at ecosystem and global scales require multiple input parameters specifying physical and physiological surface features. While certain physical parameters (e.g., absorbed photosynthetically active radiation) can be derived from current satellite sensors, other physiologically relevant measures (e.g., vegetation type, water status, carboxylation capacity, or photosynthetic light-use efficiency), are not generally directly available from current satellite sensors at the appropriate geographic scale. Consequently, many model parameters must be assumed or derived from independent sources, often at an inappropriate scale. An abundance of ecophysiological studies at the leaf and canopy scales suggests strong physiological control of vegetation-atmosphere CO2 and water vapor fluxes, particularly in evergreen vegetation subjected to diurnal or seasonal stresses. For example hot, dry conditions can lead to stomatal closure, and associated "downregulation" of photosynthetic biochemical processes, a phenomenon often manifested as a "midday photosynthetic depression". A recent study with the revised simple biosphere (SiB2) model demonstrated that photosynthetic downregulation can significantly impact global climate. However, at the global scale, the exact significance of downregulation remains unclear, largely because appropriate physiological measures are generally unavailable at this scale. Clearly, there is a need to develop reliable ways of extracting physiologically relevant information from remote sensing. Narrow-band spectrometers offer many opportunities for deriving physiological parameters needed for ecosystem and global scale photosynthetic models. Experimental studies on the ground at the leaf- to stand-scale have indicated that several narrow-band features can be used to detect plant physiological status. One physiological signal is caused by xanthophyll cycle pigment activity, and is often expressed as the Photochemical Reflectance Index (PRI). Because the xanthophyll cycle pigments are photoregulatory pigments closely linked to photosynthetic function, this index can be used to derive relative photosynthetic rates. An additional signal with physiological significance is the 970 nm water absorption band, which provides a measure of liquid water content. This feature has been quantified both using a simple 2-band ratio (900/970 nm, here referred to as the "Water Band Index" or WBI;), and using the "continuum removal" method. Current atmospheric correction methods for AVIRIS imagery also obtain quantitative expressions of surface liquid water absorption based on the 970 nm water band and may be comparable to ground-based estimates of water content using this feature. However, physiological interpretations of both the PRI and the WBI are best understood at the leaf and canopy scales, where complications of atmospheric interference and complex stand and landscape features can be minimized, and where experimental manipulations can be readily applied. Currently it is not known whether these physiological indices can be used to derive meaningful physiological information from AVIRIS imagery. In addition to the problem of atmospheric interference, another challenge is that any simple physiological index can be confounded by multiple factors unrelated to physiology, and this problem can become more severe at progressively larger spatial scales. For example, previous work has suggested that both the PRI and the WBI, are strongly correlated with other optical measures of canopy structure (e.g., the Normalized Difference Vegetation Index or green vegetation fraction), indicating a confounding effect of structure on physiological signals at the larger, landscape scale. Furthermore, the normal operating mode of most imaging spectrometers does not allow simultaneous, ground truthing at a level of detail needed for physiological sampling. Additionally, manipulative experiments of physiology are difficult to apply at a geographic scale suitable for comparison with remote imagery, which often works at spatial scales that are several orders of magnitude larger than those typically used for physiological studies. These limitations require the consideration of alternative approaches to validating physiological information derived from AVIRIS data. In this report, we present a multi-scale sampling approach to detecting physiologically significant signals in narrow-band spectra. This approach explores the multi-dimensional data space provided by narrow-band spectrometry, and combines AVIRIS imagery at a large scale, with ground spectral sampling at an intermediate scale, and detailed ecophysiological measurements at a fine scale, to examine seasonally and spatially changing relationships between multiple structural and physiological variables. Examples of this approach are provided by simultaneous sampling of the Normalized Difference Vegetation Index (NDVI), an index of fractional PAR interception and green vegetation cover, the Water Band Index (WBI, an index of liquid water absorption, and the Photochemical Reflectance Index (PRI, an index of xanthophyll cycle pigment activity and photosynthetic light-use efficiency. By directly linking changing optical properties sampled on the ground with measurable physiological states, we hope to develop a basis for interpreting similar signals in AVIRIS imagery.

Gamon, John A.↗

Repetitive proteins that undergo large conformational changes evade structural prediction algorithms

Protein structure prediction algorithms, such as AlphaFold, have accelerated protein design and advanced the understanding of the relationship between amino acid sequence and protein structure. However, these algorithms are limited in their ability to predict the structures of conformationally dynamic, intrinsically disordered, and stimuli-responsive proteins. To evaluate sequence-to-structure predictions of such challenging proteins, we explored a class of conformationally dynamic, repeats-in-toxin (RTX) proteins. RTX proteins adopt intrinsically disordered conformations in the absence of calcium and undergo reversible folding into β-roll structures upon binding to calcium. RTX proteins are characterized by tandem repeats of the sequence GGXGXDXUX, in which X can be any amino acid and U is an aliphatic amino acid. We designed RTX sequence variants with global substitutions of nonconserved amino acids, tandem repeats of consensus sequences GGAGXDTLY, and tandem repeats of scrambled sequences GGAGXDTYL. AlphaFold2 and AlphaFold3 predicted that all of these RTX variants adopt β-roll structures, characteristic of wild-type RTX bound to calcium. However, modeling the predicted structures with molecular dynamics simulations and characterizing the protein variants with circular dichroism spectroscopy, small-angle x-ray scattering, and x-ray crystallography revealed that variants adopt diverse, sequence-dependent structures in the absence and presence of calcium. To better design proteins for applications in biotechnology and sustainability, it is critical to build predictive tools that consider intrinsically disordered protein states and validate these tools with multi-mode, multi-scale experimental data.

Chang, Marina P. [Stanford Univ., CA (United State↗

A critical review on additive manufacturing of refractory alloys from a data analytics perspective- beyond nickel-based superalloys

Refractory alloys (RAs) are promising materials due to their exceptional physicochemical properties, but most research remains at the laboratory scale. For broader adoption, advancements in manufacturing are essential. Because their high stability makes conventional methods like machining and casting difficult, additive manufacturing (AM) is emerging as an effective approach for fabricating refractory alloy components. However, AM's repeated non-equilibrium thermal cycles introduce undesired features (e.g. defects, anisotropic microstructures, and residual stresses), which are magnified due to RAs’ unique properties. This paper comprehensively reviews the state-of-the-art methods of AM for refractory alloys. It explores data analytics techniques to establish design rules based on multi-fidelity experimental and computational methods. Furthermore, it investigates integrated, collaborative efforts to harmonise standalone databases, information, knowledge, and predictive models at multi-physics, multi-stage, and multi-scale. Unlike the existing literature that focuses primarily on material systems or process fundamentals, this work provides an integrated perspective on AM of refractory alloys from a data analytics standpoint, highlighting the roles of integrated computational materials engineering (ICME), verification, validation, and uncertainty quantification (VV&UQ), and digital twin-driven qualification in overcoming data scarcity and accelerating rapid qualification.

Additive manufacturing↗

Unraveling fundamental mechanisms of silicon nitride crystallization in microelectronics manufacturing

This research project investigates the fundamental mechanisms of silicon nitride (SiN) crystallization, aiming to enhance the understanding of this critical material in microelectronics manufacturing. Through a collaborative effort between Sandia National Laboratories, the University of Tennessee, and the University of Florida, we developed a comprehensive framework that integrates experimental techniques, atomistic modeling, meso-scale simulations, and an integrated multi-scale model to capture this physical phenomenon on multiple time and length scales . The project developed a new machine learning based atomistic potential and utilized advanced phase field modeling to capture the complexities of polycrystalline growth and the influence of mechanical stresses on crystallization dynamics. By employing a grain tracker algorithm, the meso-scale model effectively identified and tracked individual crystal grains, enabling the simulation of anisotropic growth behaviors reflective of SiN’s physical properties. The integration of atomistic simulations with meso-scale modeling created a powerful multi-scale framework that validated atomistic inputs and enhanced predictive accuracy for crystallization dynamics at larger scales, validated experimentally. This adaptable modeling capability not only accelerates development times by informing manufacturing processes but also serves as a valuable starting point for understanding crystallization physics in similar materials. The insights gained from this research unlock new opportunities for the development of advanced materials tailored for future microelectronics and photonics applications. Overall, this project represents a significant advancement in understanding of fundamental physics of SiN and establishes a foundation for future research in material science, bridging the gap between atomic-level phenomena and macroscopic material behaviors for practical applications.

36 MATERIALS SCIENCE↗

Macro-micro multiscale modeling to assist the design of HPDC Al castings microstructure and alloys for EV super-large body structures (Phase 1)

Implementation of High Pressure Die Casting (HPDC) Aluminum (Al) body structures for high volume electrified vehicles (EV) to improve electric efficiency remains a key strategy within many original equipment manufacturer (OEM)s. In addition to high strength for safety requirements, superior Self-Piercing Riveting (SPR) performance is demanded for HPDC Al alloys to be compatible with high volume SPR joining. In this work, it is proposed to extend and validate an existing Contractor finite element multiscale macro-micro modeling approach to quantify the influence of the microstructure of HPDC alloys on the fracture strain/displacement under 3-point bend and clinch testing. The success of this work will allow to replace solution treatment stage with low energy consumption heat treatment (HT) processes, or to design new non heat treatable (NHT) HPDC Al alloys to eliminate HT requirements. Ultimately, this project will facilitate the application of HPDC Al alloys for super-large vehicle structures to significantly reduce vehicle weight, and thus improving energy efficiency. The purpose of this project is to extend and validate an existing finite element code, which is based on the Contractor developed macro-micro multi-scale modeling approach, to numerically simulate the three-point bending and clinch test and study the influences of material microstructural characteristics and phase properties on the rivetability. The macro-micro modeling approach begins with a sample scale model and identify the location, which is mostly prone to failure, the deformation history of the boundaries of that location calculated will be used to drive a microstructure-based sub-models where the material microstructure and microscale properties are considered. Using this approach, the wrap-bending failure for two Al alloys are correctly predicted for the first time. This will start with phase I effort of building a framework of macro-micro three point bending test and clinch test of Al10SiMgMn HPDC alloy in the as-cast and T7 heat treated conditions. Those results will then be validated with experimental test results. The phase II effort will involve the utilization of the knowledge learned in phase I to establish the quantitative correlation between the microstructure characteristics and the riveting performance, which will be further used to guide the optimization of HPDC Al alloy microstructure using heat treatment process to achieve sufficient rivetability to join large thin-wall HPDC alloys.

36 MATERIALS SCIENCE↗

Multi-Scale Modeling and Prototype Development for Electrochemical CO2 Reduction (CRADA Final Report)

In this CRADA project, Lawrence Livermore National Laboratory, Stanford University, SLAC National Laboratory, and TotalEnergies collaboratively executed a multidisciplinary investigation of electrochemical reduction of CO2 to produce sustainable fuels and chemicals. Overall, the project led to an increased understanding of the fundamental processes involved in CO2 electrolysis, from the atomistic scale to the full electrolyzer device scale, ultimately leading to design guidelines for CO2 electrolyzers that will help in their future commercialization. As the model systems, Ag- and Cu-based catalysts were investigated in various forms depending on the electrochemical platform that was utilized to study the activity, selectivity, and durability towards electrochemical CO2 reduction. By employing experimental, theoretical, and computational techniques, the project team experimentally validated multi-physics models, evaluated the experimental levers that lead to increased electrolyzer reaction selectivity and energy efficiency, and used computational optimization to design higher performance electrodes. The learnings of this project were extensively documented in publicly available peer-reviewed journal publications and conference presentations, which serve as a foundation for further work to build from.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tachyon: Intelligent Multi-Scale Modeling of Distributed Resilient Infrastructure and Workflows for Data Intensive HEP Analyses

The DOE High Energy Physics (HEP) program in Neutrino and Collider science drives data-intensive science and simulation on extreme-scale platforms. Modeling and optimizing the complex distributed components from experimental to leadership computing facilities are essential for HEP workflows to achieve required response times and resilience under various conditions. Tachyon proposes a framework for scalable modeling, simulation, and validation of key performance characteristics for the distributed infrastructure between FNAL and ALCF, along with associated HEP workflows.

Carothers, Chris [Rensselaer Poly.]↗