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At least 1,351 records · Page 75

Mapping tree height in complex terrain of northern China using ultra-high-resolution images

Tree height is a key parameter for estimating forest biomass and carbon sequestration. In recent years, notable progress has been made in mapping tree height using satellite imagery. However, existing tree height products show low accuracy in mountainous and complex terrains, and few studies typically addressed tree height estimations in mountain areas. This study examines the Mentougou district of Beijing, China, characterized by complex terrain and mountainous landscapes. We analyzed two methods for estimating tree height: one using only spectral features and another combining spectral features with topographic factors (elevation, slope, aspect). We used 3-m resolution PlanetScope 8-band multispectral imagery, with 710 field-measured individual tree heights averaged to obtain 471 pixel-level tree height values as ground-truth, to develop tree height prediction models using eXtreme Gradient Boosting (XGBoost), Random Forest (RF), and Gradient Boosting Machine (GBM) models. The results show that the XGBoost model consistently presented the highest accuracy for both methods evaluated. Specifically, the XGBoost model that combined spectral data with elevation and slope variables with an R² of 0.75 and an RMSE of 2.69 m. Using the XGBoost model, we generated the tree height map for the Mentougou area at 3 m resolution, showing tree heights ranging from 0.5 to 30.4 m, and the model’s prediction error standard deviations ranged from 2.50 to 4.71 m, indicating reliable performance across varied terrain. Additionally, we compared and evaluated the global tree height products, identifying limitations in the accuracy within complex terrains. This study demonstrates the potential for accurately predicting tree heights by combining high-resolution multispectral satellites with a terrain factor modeling approach.

Complex terrain

Numerical framework for integrated additive manufacturing-compression molding (AM-CM) of thermoplastic composites

Additive manufacturing-compression molding (AM-CM) has emerged as a transformative technology in advanced composite manufacturing. Additive manufacturing (AM) offers high design flexibility and the ability to produce complex geometries with precisely aligned fibers in the preferred orientation. Compression molding (CM) enhances composite materials by providing excellent dimensional stability, reduced porosity, high production rates, and a smooth surface finish. Despite these advantages, extensive integrated analysis is required to optimize processing conditions for improved fiber orientation distribution (FOD) and porosity control. Here, this study develops a comprehensive numerical model to simulate the AM-CM manufacturing process. The model isolates the effects of both the AM and CM phases while also capturing their integration. Additionally, it accounts for heat transfer, temperature-dependent viscosity, and fiber orientation in the extruded fiber-filled polymer, accurately representing material behavior during processing. This approach enables the analysis of interactions between deposited beads of complex strand shapes and their interface regions after full compression. Moreover, the model predicts key parameters such as polymer flowability, fiber orientation, and temperature evolution in AM-CM parts. By optimizing processing conditions, it facilitates a controlled and predictable microstructure.

36 MATERIALS SCIENCE

Thermal loading effects on chalk hydromechanical behavior for nuclear waste disposal

Safe disposal of heat-generating nuclear waste depends on host rock stability under thermal, hydrological, and mechanical stresses. This study investigates the effect of thermal loading on mechanical behavior of the shallowly buried Ghareb formation chalk through triaxial and hydrostatic constant strain rate and creep tests at temperatures up to 100 ˚C and effective pressures up to 20.7 MPa. Experimental results show that thermal loading reduces the elastic moduli of chalk by 50–75%, and a transition occurs above 60 ˚C where creep rates increase rapidly. Water saturation nearly doubles the thermally induced strain compared to dry conditions and strongly decreases material rigidity. Thermal loading also leads to significant pore pressure increases under undrained conditions and leads to reductions in the apparent permeability during drained conditions. Laboratory experimental data were used to parameterize and develop a preliminary constitutive model for predicting future deformation during repository operations in the Ghareb. The strongly coupled effects – mechanical weakening, fluid pressure fluctuations, and permeability modification – demonstrate that elevated repository temperatures will have a pronounced effect on the near field Ghareb behavior during waste disposal operations. The findings indicate that the coupled interactions must be considered in predictive models and repository design to ensure long-term nuclear waste isolation and safety.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W

An integrated approach to examine fuel-cladding chemical interaction in HT9/U-10Zr metallic fast reactor fuels: Coupling machine learning with electron microscopy and local mechanical properties analysis

The metallic U-Zr nuclear fuel alloy has garnered renewed interest as a promising candidate for next-generation sodium-cooled fast reactors. Recent studies and technology assessments have identified several areas requiring improvements, enhanced knowledge, and reliable data to strengthen the U-Zr fuel design basis for qualification and commercial applications. One of the most challenging phenomena impacting this fuel system’s performance is fuel-cladding chemical interaction (FCCI). This work aimed to harvest FCCI data by examining selected HT9/U-10Zr (wt. %) fuel samples of prototypic full-length fuel pins through an integrated approach. This approach integrated scanning electron microscopy (SEM) microstructure characterization with localized mechanical properties examination to deepen understanding of FCCI phenomenon in HT9/U-10Zr fuel system. Particularly, this study focused on MFF fuel pins irradiated at Fast Flux Test Facility (FFTF), which aimed to qualify metallic fuel as a driver fuel for FFTF and to assess its viability for larger-scale fast reactors. Electron microscopy provided high confidence in detecting and distinguishing the different FCCI layers, while small-scale mechanical testing (SSMT) probed the mechanical properties of these layers. SEM examination of a MFF-2 pin 192167, with a time averaged inner cladding temperature (TICT) slightly over 500°C, revealed minimal cladding-side FCCI (cladding wastage). In contrast, significantly thicker cladding wastage comprising two distinct sublayers was observed in samples from the thermally hot MFF-3 pin 193045 and MFF-5 pin 195011 where the TICT ranged from 610-635°C. SSMT indicated complete embrittlement in the sublayer adjacent to the fuel and a tendency toward embrittlement in the other sublayer. Additionally, a new machine learning method was developed, validated, and used to quantify cladding wastage thickness. The machine learning method reliably predicted the wastage thickness across various fuel pins and sample cross-sections. Furthermore, the available cladding wastage data from HT9/U-10Zr fuel system demonstrated a strong temperature dependency. However, the dataset remains small, and ongoing research activities are essential to further understand the FCCI phenomenon and develop a reliable FCCI model for enhanced fuel performance simulation under various conditions.

36 - MATERIALS SCIENCE

Enabling topography-resolving structural dynamic contact simulation

Damping of structures and systems is often dominated by frictional dissipation in connections, the prediction of which remains a longstanding scientific challenge. Previous studies have shown that the actual topography of contact interfaces may have a strong effect, especially in the partial slip/liftoff regime. We recently proposed a multi-scale method, which couples finite element and boundary element modeling. The primary benefit of this approach is that it permits to analyze the effect of the actual contact topography on the dynamics of jointed structures. While this multi-scale modeling method was initially developed for quasi-static analysis, we demonstrate herein how it can be used for time step integration and Harmonic Balance analysis. We cross-verify those fully dynamic analysis methods against each other and quasi-static results, for the S4 Beam benchmark. We compare the multi-scale method against state-of-the-art full-FE analysis, in terms of numerical damping and computational performance. Some discrepancy is found to be of physical origin. Depending on the load history, it is shown that the system settles to a slightly different equilibrium. Finally, transient multi-scale simulations enable the prediction of this interesting phenomenon, for the first time, for a structure with bolted joints.

Frictional-unilateral contact

Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning

Boron nitride (BN) allotropes hold great promise in many advanced applications ranging from optical and photonic devices to energy storage and battery systems to tribological components. The diverse functionalities of this material stem from BN’s highly tunable structural and electronic properties, which are governed by the versatile boron–nitrogen bonding configurations. Exploring the structural landscape of BN can unveil novel structures possessing unique properties suited for specific applications, therefore accelerating the design of next-generation advanced functional materials. In this work, we leverage boron K-edge X-ray absorption spectroscopy (XAS) as an effective probe for local structural features and chemical environments. A total of 210 BN crystal structures are generated via analogies to the extensive array of carbon allotropes, and XAS is simulated for each unique local motif within the resulting collection of structures. A mapping between structural features and spectral signatures was established by synergizing first-principle simulations with data-driven based post-analysis approaches. Specifically, we developed a neural network model that can satisfactorily predict spectra line shapes from local structural descriptors. Toward automatic spectroscopic interpretation of any new BN structures, supervised machine learning models, trained on this structure–spectrum dataset, can accurately infer local coordination environments from simulated XAS, highlighting the strength of this unique approach of combining high-fidelity first-principles simulation and machine-learning to accelerate target design of novel BN materials via rational understanding of local structure-spectrum correlations.

36 MATERIALS SCIENCE

Depletion benchmark for a high-assay low-enriched uranium fuel experiment in the advanced test reactor

Reactor physics depletion benchmarks for high-assay low-enriched uranium (HALEU) fuel are limited in number. In particular, there is limited data for HALEU benchmarks for U-10Mo (uranium-10% molybdenum) plate fuel that is being developed for use in the United States’ high performance research reactors including the Advanced Test Reactor (ATR), Advanced Test Reactor Critical Facility (ATR-C), High Flux Isotope Reactor (HFIR), Massachusetts Institute of Technology Reactor (MITR), University of Missouri Research Reactor (MURR), National Bureau of Standards Reactor (NBSR). These six reactors currently operate with highly enriched uranium dispersed fuel in an aluminum matrix. In support of conversion to a HALEU fuel, qualification of U-10Mo formed into a monolithic foil is being performed. Fuel qualification involves irradiating fuel specimens in the ATR. The irradiation tests provide an opportunity to benchmark depletion capabilities of reactor physics codes in support of the ATR operation, as well as develop benchmarks that can be used by other institutions to benchmark other reactor physics codes. This paper documents the development of a benchmark model of the irradiation of the ATR Full-size plate In center flux trap Position 7 (AFIP-7) experiment using the depletion codes MC21 and Advanced Dimensional Depletion for Engineering of Reactors (ADDER).

Nielsen, Joseph W. [Idaho National Laboratory (INL

Technology Impact and Resource Assessment of Existing and Planned U.S. Biofuel Production: Life Cycle Water Consumption, Water Stress, Land Use, and Criteria Air Pollutants

Biofuels have the potential to strengthen the U.S. energy supply, enhance energy security, and promote economic development. As the United States continues to expand biofuel production, quantifying resource requirements and location-specific constraints is crucial for planning, siting, and technology development to support long-term viability. Accordingly, this work assesses the life cycle resource consumption (water consumption, and land use), water stress and criteria air pollutants associated with expanded U.S. biofuel production over the 2020–2035 period, based on producers’ plans. We perform a bottom-up technology impact assessment and resource assessment by integrating facility-level production statistics with Argonne’s Research and Development (R&D) GREET model and county-level water-stress characterization factors from Available Water Remaining for the United States (AWARE-US) model. Results suggest that by 2035, biofuels could meaningfully contribute to U.S. energy demand, driven primarily by first-generation and waste-based feedstocks with plans for substantial capacity expansion, although cellulosic and e-fuel technologies remain limited. However, growth must be managed to minimize impacts on water resources and land use. These impacts vary by fuel type and facility location, specifically, projected expansion increases water consumption and can elevate water-stress impacts in certain regions like Nebraska, Kansas, Colorado, Idaho, California and North Texas. Direct land use also increases overall, particularly for first-generation feedstocks such as corn and soybeans. These findings underscore the need for continued technological improvements and innovative strategies to manage resource demands as the industry scales and to support complementary deployment within the evolving U.S. energy system.

09 BIOMASS FUELS

Hydrological Controls on Riverbed Methane Emissions: A Numerical Investigation of Hydrodynamic and Ebullitive Mechanisms from Site to Basin Scales

Methane production and emission from riverbed sediments constitute a significant yet underexplored component of the river methane budget. Despite their importance, a mechanistic and quantitative understanding of these processes under dynamic flow conditions remains elusive, particularly at the basin scale. In this study, we investigate the multiscale (site-to-basin) mechanisms governing methane emissions from riverbeds, focusing on the interplay between biogeochemical processes and hydrological dynamics. We developed a reactive transport model that integrates methane production with hydrodynamic and ebullitive pathways and coupled it with a basin-scale groundwater flow model to simulate methane emissions across scales. By incorporating key factors such as vertical hydrological exchange flow (VHEF), particulate organic carbon availability, sediment properties, and temperature sensitivity, our model captures the spatiotemporal variability of methane ebullition at both the site and basin scales. Our results reveal that methane ebullition is strongly modulated by VHEF, with lower flow rates promoting methane accumulation and subsequent ebullition. Sensitivity analyses underscore nonlinear responses of methane fluxes to environmental drivers. Furthermore, these findings emphasize the critical roles of sediment composition, hydrological exchange, and environmental conditions in shaping methane dynamics. Overall, this work advances our understanding of riverine methane emissions and offers insights for guiding climate models and mitigation strategies.

Fluxes

Comparative Analysis of TCR and TCR-pMHC Complex Structure Prediction Tools

The rapid development of computational approaches for predicting the structures of T cell receptors (TCRs) and TCR-peptide-major histocompatibility (TCR-pMHC) complexes, accelerated by AI breakthroughs such as AlphaFold, has made it feasible to calculate these structures with increasing accuracy. Although these tools show great potential, their relative accuracy and limitations remain unclear due to the lack of standardized benchmarks. Here, we systematically evaluate seven tools for predicting isolated TCR structures together with six tools for predicting TCR-pMHC complex structures. The methods include homology-based approaches, general prediction tools using AlphaFold, TCR-specific tools derived from AlphaFold2, and the newly developed tFold-TCR model. The evaluation uses a post-training data set comprising 40 αβ TCRs and 27 TCR-pMHC complexes (21 Class I and 6 Class II). Model accuracy is assessed at global, local, and interface levels using a variety of metrics. We find that each tool offers distinct advantages in various aspects of its predictions. AlphaFold2, AlphaFold3, and tFold-TCR excel in overall accuracy of TCR structure prediction, and TCRmodel2 and AlphaFold2 perform well in overall accuracy of TCR-pMHC structure prediction. However, TCR-specific tools derived from AlphaFold2 show lower accuracy in the framework region than both homology-based methods and general-purpose tools such as AlphaFold, and challenges remain for all in modeling CDR3 loops, docking orientations, TCR-peptide interfaces, and Class II MHC-peptide interfaces. Furthermore, these findings will guide researchers in selecting appropriate tools, emphasize the importance of using multiple evaluation metrics to assess model performance, and offer suggestions for improving TCR and TCR-pMHC structure prediction tools.

Chemical structure

Atom Identification in Bilayer Moiré Materials with Gomb-Net

Moiré patterns in van der Waals bilayer materials complicate the analysis of atomic-resolution images, hindering the atomic-scale insight typically attainable with scanning transmission electron microscopy. Here, we report a method to detect the positions and identities of atoms in each of the individual layers that compose twisted bilayer heterostructures. We developed a deep learning model, Gomb-Net, which identifies the coordinates and atomic species in each layer, deconvoluting the moiré pattern. This enables layer-specific mapping of atomic positions and dopant distributions, unlike other commonly used segmentation models which struggle with moiré-induced complexity. Using this approach, we explored the Se atom substitutional site distribution in a twisted fractional Janus WS 2 -WS 2(1–x) Se 2x heterostructure and found that layer-specific implantation sites are unaffected by the moiré pattern’s local energetic or electronic modulation. In conclusion, this advancement enables atom identification within material regimes where it was not possible before, opening new insights into previously inaccessible material physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

An Integral Activity-Based Protein Profiling Method for Higher Throughput Determination of Protein Target Sensitivity to Small Molecules

Activity-based protein profiling (ABPP) is a chemoproteomic technique that uses small molecule probes to label active enzymes selectively and covalently in complex proteomes. Competitive ABPP, which involves treatment of the active proteome with an analyte of interest, is especially powerful for profiling how small molecules impact specific protein activities. Advances in higher throughput workflows have made it possible to generate extensive competitive ABPP data across diverse biological samples, making this approach highly appealing for characterizing shared and unique proteins affected by perturbations such as drug or chemical exposures. To use the competitive ABPP approach effectively to understand potential adverse effects of chemicals of concern (CoC), a wide range of concentrations may be needed, particularly for chemicals that lack potency or toxicity data. In this work, we present an integral competitive ABPP method that enables target sensitivity determination for different organophosphate (OP) pesticides as model toxicants. Using previously developed OP-ABPs, we optimized conditions for tandem mass tag (TMT) multiplexing of ABPP samples and compared conventional competitive ABPP involving samples at discrete paraoxon concentrations to pooled samples across that same concentration range. We then expanded our approach to compare protein target sensitivities toward two additional OP pesticides, chlorpyrifos oxon and malaoxon. The results showed that differences in integral intensities for the pooled competition sample can be used to evaluate the relative sensitivity of specific proteins without increasing the overall number of samples. For 8 CoC concentrations of interest, this strategy reduced the number of TMT plexes and the corresponding number of LC–MS/MS analyses 3-fold. In conclusion, we envision the integral ABPP (IABPP) method will provide a means to screen diverse chemicals more rapidly to identify both high and low sensitivity protein targets.

activity-based probes

Computational Investigation of a CO 2 Conversion Strategy via Diels–Alder Reaction in a Carbon Capture Solvent

Molecular-level insights into reactive separations are crucial for the design of new conversion pathways of carbon dioxide (CO 2 ). This work explores a postulated pathway that directs CO 2 to undergo inverse-electron-demand Diels–Alder reactions to produce heterocycles using the CO 2 chemically fixed on water-lean solvent molecules. Density functional theory calculations are applied to evaluate the lowest unoccupied molecular orbital (LUMO) energies of three types of reactants (1,3-butadiene, 1,3-cyclohexadiene, and 1,2,4,5-tetrazine) with various functional substituents. These calculations also provide a data set (5.8k data) for developing a machine learning model to efficiently predict LUMO energies. A computational screening of LUMO energies for an additional 47k diene and tetrazine candidates is performed, and a list of candidates with lowered LUMO energies by electron-withdrawing substituents is provided. These candidates are further examined by their reaction energy barriers computed from the interatomic potential or density functional theory. Two major energy barriers are identified, one for the proton transfer within the water-lean solvent and the other for the CO 2 transfer from the solvent molecule to the reactant candidate (diene or tetrazine). The functional substituents have a more significant impact on the second barrier but a very slight one on the first barrier. This exploratory work demonstrates a new possibility for guiding experimental efforts toward the chemical conversion of fixated CO 2 to value-added compounds.

Chemical reactions

Long‐Term Large‐Scale Atmospheric Forcing Data From Three‐Dimensional Constrained Variational Analysis for the ARM SGP Site

Here, this study presents a long‐term three‐dimensional large‐scale forcing data set (VARANAL3D) derived from the three‐dimensional constrained variational analysis (3DCVA) method at the Atmospheric Radiation Measurement (ARM) program Southern Great Plains (SGP) site from 2004 to 2018. Building on the same input data sets as the conventional continuous forcing data set (VARANAL), VARANAL3D maintains overall consistency in domain‐averaged fields while introducing spatial variability, offering critical insights into the influence of mesoscale synoptic systems on cloud‐related processes. Evaluations are conducted across four cloud and precipitation regimes: Clear‐sky, Shallow‐clouds, Afternoon‐precipitation, and Nocturnal‐precipitation, presenting high consistency of the domain‐mean forcing data sets while emphasizing the role of subdomain forcing variability particularly in precipitating regimes. Single column model (SCM) simulations demonstrate that subdomain VARANAL3D forcing improves cloud and precipitation representation, with the ensemble outperforming domain‐mean forcing in three cloudy and precipitating regimes. Overall, these results highlight VARANAL3D's value for investigating the impacts of spatial variability of large‐scale forcing on atmospheric processes. The VARANAL3D data set provides new opportunities for evaluating model physics, advancing the development of scale‐aware parameterizations and deepening our understanding of cloud and precipitation dynamics.

Environmental sciences

Photon–photon chemical thermodynamics of frequency conversion processes in highly multimode systems

Abstract Frequency generation in highly multimode nonlinear optical systems is inherently a complex process, giving rise to an exceedingly convoluted landscape of evolution dynamics. While predicting and controlling the global conversion efficiencies in such nonlinear environments has long been considered impossible, here, we formally address this challenge even in scenarios involving a very large number of spatial modes. By utilizing fundamental notions from optical statistical mechanics, we develop a universal theoretical framework that effectively treats all frequency components as chemical reactants/products, capable of undergoing optical thermodynamic reactions facilitated by a variety of multi-wave mixing effects. These photon–photon reactions are governed by conservation laws that directly determine the optical temperatures and chemical potentials of the ensued chemical equilibria for each frequency species. In this context, we develop a comprehensive stoichiometric model and formally derive an expression that relates the chemical potentials to the optical stoichiometric coefficients, in a manner akin to atomic/molecular chemical reactions. This advancement unlocks new predictive capabilities that can facilitate the optimization of frequency generation in highly multimode photonic arrangements, surpassing the limitations of conventional schemes that rely exclusively on nonlinear optical dynamics. Notably, we identify a universal regime of Rayleigh–Jeans thermalization where an optical reaction at near-zero optical temperatures can promote the complete and entropically irreversible conversion of light to the fundamental mode at a target frequency. Our theoretical results are corroborated by numerical simulations in settings where second-harmonic generation, sum-frequency generation and four-wave mixing processes can manifest.

Optics

First-principles study of the magneto-Raman effect in van der Waals layered magnets

Magneto-Raman spectroscopy has been used to study spin-phonon coupling in two-dimensional (2D) magnets. Raman spectra of CrI 3 show a strong dependence on the magnetic order within a layer and between the layers. Here we carry out the first systematic theoretical investigation of the magneto-Raman effect in 2D magnets by performing density functional theory calculations and developing a generalized polarizability model. Our first-principles simulations well reproduce experimental Raman spectra of CrI 3 with different magnetic states. The model reveals how the change of spin orientation in each layer is coupled to the layer’s vibration to induce or eliminate the spin-dependent anti-symmetric off-diagonal terms in the Raman tensor for altering the selection rules. We also uncover that the correlation between phonon modes and magnetic orders is a universal phenomenon, which should exist in other phonon modes and 2D magnets. Our predictive simulations and modeling are expected to guide the research in 2D magnets.

36 MATERIALS SCIENCE

Generating forces in confinement via polymerization

Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft shells by pure self-assembly, motivated by the fact that biological polymer networks like the cytoskeleton can exert forces, move objects, and deform membranes by simply growing, even in the absence of molecular motors. We address this question by investigating polymer force generation by varying the release rate, the structure, and the interactions of self-assembling monomers. First, we develop a toy computational model of polymerization in a soft elastic shell that reveals the emergence of spontaneous bundling which enhances shell deformation. We then extend our model to account more explicitly for monomer binding dynamics. We find that the rate at which monomers are released into the interior of the shell is a crucial parameter for achieving deformation through polymer growth. Lastly, we demonstrate that the introduction of multivalent particles that can join polymers can either improve or impede polymer performance, depending on the amount and on the structure of the multivalent particles. Our results provide guidance for the experimental realization of polymer systems that can perform work at the nanoscale, for example through rationally designed self-assembling proteins or nucleic acids.

Osmanović, Dino [University of California at Los A

Using real-time nuclear activation detectors for measuring neutron yields from D(D, T)n reactions on the national ignition facility (NIF)

The National Ignition Facility (NIF) has 48 Real-Time Nuclear Activation Detectors distributed around the target chamber capable of measuring deuterium-triton reaction neutron yields with high precision. Here, in this work, we extend this functionality to deuterium–deuterium (DD) reaction neutrons using a nuclear reaction that occurs in the detector’s scintillator material. The corresponding decay of the activated material has a very short half-life of 5 s, which necessitates rapid data collection immediately following an experiment. In this regime, dead time can be very high (>50%) adding significant uncertainty to the measurement. To combat this, we have developed a dead time model that can self-consistently describe the measured data. Initial results show reasonable agreement (within 20%) with DD neutron yields from neutron time-of-flight spectrometers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS