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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 775 records · Page 43

Generation of random geological models using multi-randomization for machine learning

Generating high-fidelity geological models is essential for advancing machine learning (ML) methods in automated seismic interpretation. For instance, seismic images paired with corresponding fault labels are foundational for ML-based fault detection from seismic migration sections. While several open-access datasets of random geological models exist, open-source tools specifically designed to produce large volumes of such models for ML applications remain scarce. To address this gap, we present RGM (Random Geological Model), an open-source software package for efficiently generating 2D and 3D synthetic geological models tailored for ML workflows. RGM supports the creation of diverse model components, including medium property distributions (P-/S-wave velocities and density), seismic reflectivity images (i.e., synthetic migration sections), relative geological time, and discrete fault attributes such as probability, dip, strike, rake, and displacement. It also accommodates the creation of complex geological features such as salt bodies and unconformities. The model generation algorithm employs a multi-randomization strategy, yielding an effectively infinite-dimensional model space that encompasses a wide range of geological scenarios and associated seismic features. Furthermore, RGM incorporates a method to generate synthetic elastic migration images using analytical elastic reflection coefficients combined with frequency-dependent scaling. This functionality enables the creation of training datasets for ML models that leverage elastic seismic images. RGM is implemented in modern object-oriented Fortran, allowing users to flexibly control statistical parameters governing model variability. We demonstrate the capability, performance, and geological realism of the package through comprehensive 2D and 3D examples.

58 GEOSCIENCES↗

Extending SLUSCHI for Automated Diffusion Calculations

We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid-liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al-Cu liquid alloys, sublattice melting in Li7La3Zr2O12 and Er2O3, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe-O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes-Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.

36 MATERIALS SCIENCE↗

Reimagining metal-organic framework discovery: Integrating experiment, computation, and artificial intelligence

The traditional development of novel metal–organic frameworks (MOFs) is often hindered by challenges such as synthetic accessibility and time- and resource-intensive experimentation. High-throughput, automated experimental and computational techniques have enabled rapid chemical space exploration and theoretical MOF design. When combined with artificial intelligence (AI), these methods can be used to lead autonomous laboratories to new frontiers for MOF discovery, where these materials can be designed for a specific application, efficiently synthesized, characterized, and evaluated. Here, this perspective highlights the role of AI in advancing automated MOF synthesis and characterization, computational MOF design and screening, and the integration of these approaches within autonomous workflows to ultimately enable the MOF laboratories of the future.

Gaidimas, Madeleine A. [Northwestern University, E↗

Use of Fisher's Ratio assisted multivariate curve resolution- alternating least squares for discovery-based analysis using ultrahigh pressure liquid chromatography-high resolution mass spectrometry

Non-targeted analysis of complex chemical mixtures can be difficult considering the convoluted nature of the matrix and the potential unknown chemical differences between samples or classes of samples. Ultrahigh pressure liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF) is an ideal technique to probe chemical differences for a wide variety of samples. While UHPLC-QTOF can discover minute chemical differences down to low part per billion (ppb) concentrations with a high degree of confidence, the application of high-resolution mass spectrometry can yield massive amounts of information (∼ 10 gb per sample) that cannot be analyzed manually. Therefore, the application of chemometric techniques is mandatory for the interrogation of complex samples. Fisher's ratio (FR) assisted multivariate curve resolution-alternating least squares (MCR-ALS) was used to the discover and identify the chemical differences between two classes of materials: 1) a pond water matrix and 2) the matrix spiked with a pharmaceutical standard mix containing 17 compounds. Thirteen of the seventeen spiked compounds were discovered using FR analysis, and then five were successfully deconvoluted using MCR-ALS wherein the number of curves chosen were automatically determined using singular value decomposition (SVD). In conclusion, the use of an automated FR assisted MCR-ALS will aid in discovering trace levels of chemical components without the need for the researcher to provide potentially biased input which will aid in non-targeted workflow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accelerating actinium-225 purification by high-pressure ion chromatography

Actinium-225 (t1/2 = 9.92 days) is an important radioisotope for targeted alpha therapy applications. The limited supply obtained through the decay of thorium-229 has motivated accelerator-based production routes, including irradiation of thorium targets. Irradiated targets can produce useful quantities of actinium-225, but the product requires final purification from chemically similar lanthanide contaminants. This work describes an automated high-pressure ion chromatography method for this final polishing step. The method uses a reusable strong-acid cation-exchange column bearing sulfonic acid functional groups. α-Hydroxyisobutyric acid (α-HIBA), adjusted to pH 4.3 with lithium hydroxide, complexes and elutes lanthanides, a dilute hydrochloric acid matrix-exchange step removes residual α-HIBA, and concentrated hydrochloric acid then elutes retained actinium(III). The protocol purified actinium-225 to >99% radiopurity across tracer-level samples and samples containing >150 µCi (5.6 MBq) of activity. A 10 min, 0.1 M hydrochloric acid matrix exchange substantially reduced organic eluent carryover, and in-line sodium iodide detection enabled real-time monitoring of actinium and lanthanide elution. The developed method can be completed in <1 h and provides a basis for automated purification workflows for accelerator-produced actinium-225.

Gaddis, Kevin [ORNL] (ORCID:0000000183398314)↗

Computational methods in solution-based plastics purification

Plastic waste can be recycled into resins with near-virgin properties by solution-based purification processes that selectively dissolve polymers, remove contaminants, or detach printing residues. Here, in this review, we examine computational methods for predicting the behavior governing solution-based plastic purification, motivated by the vast polymer–solvent–contaminant compositional space. We discuss thermodynamic and machine learning methods for predicting polymer–solvent and polymer–contaminant interaction and review physics-based molecular dynamics simulations that resolve molecular-scale phenomena within polymer matrices inaccessible to screening methods. We highlight how these methods have informed experimental design for dissolution-based recycling and solvent-based contaminant removal. Finally, we discuss the prospective role of agentic AI in integrating these computational tools with real-time sorting data to adapt purification conditions to the compositional variability of real post-consumer feedstocks. This review charts a path toward computationally guided solution-based purification workflows that can respond to the complexity inherent in plastic waste streams.

Altamimi, Ali [Univ. of Wisconsin, Madison, WI (Un↗

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗

ExaCA v2.0: A versatile, scalable, and performance portable cellular automata application for additive manufacturing solidification

The previously established ExaCA software for performance portable alloy grain structure simulation has been updated to better represent the solidification behavior during complex alloy processing conditions, such as those encountered during metal additive manufacturing (AM), and for improved performance and scalability. Here, an extension to the time–temperature history input data format and the core ExaCA algorithm to include an arbitrary number of melting and solidification events yielded improved prediction of texture for various melt pool geometries, expanding the range of AM-relevant conditions that can be accurately simulated. Improved heat transport process simulation coupling, including the creation of large raster datasets from single track time–temperature history data and in-memory coupling with the new, performance portable finite difference code Finch, were also demonstrated in example studies on the effect of multilayer AM microstructure predictions on hatch spacing and cell size, respectively. Additional new features are detailed and demonstrated, including the ability to perform simulations using various interfacial response function forms, execute simulations on state-of-the-art hardware, improved usability through post-processing versatility, and improved strong and weak scaling performance. The performance, physics, and versatility improvements demonstrated here will further enable large-scale studies on AM process–microstructure relationships that were not previously possible. Furthermore, the usability improvements and ability to run coupled AM process–microstructure simulations using the Finch-ExaCA workflow will facilitate broader use of this open-source software by the computational materials community.

36 MATERIALS SCIENCE↗

Concavity-based local erosion and sphere-size-based local dilation applied to lithium-ion battery electrode microstructures for particle identification

Performance metrics of lithium-ion batteries can be extracted from the analysis of electrode microstructures nanoscale imaging. The characterization workflow can involve a challenging particle identification, or instance segmentation, step. In this work, we propose a new identification method based on an original transformation: a sphere-size-based local dilation followed by a concavity-based local erosion, that is local morphology closing. The new transformation is much more efficient than the global morphology closing, with correct identification achieved with only 1.7 % dilation volume and 2.6 % erosion volume on a test geometry, compared to 39.2 % and more than 50 %, respectively, with its global counterpart. The new method has been then benchmarked versus other identification algorithms (watershed and pseudo coulomb repulsive field) on a real electrode microstructure with equal or better segmentation achieved.

25 ENERGY STORAGE↗

Large language model-driven database for thermoelectric materials

Thermoelectric materials have the ability to convert waste heat into electricity, offering a valuable solution for energy harvesting. However, their widespread use is hindered by low conversion efficiency, the reliance on expensive rare earth elements, and the environmental and regulatory concerns associated with lead-based materials. A fast and cost-effective way to identify highly efficient thermoelectric materials is through data-driven methods. These approaches rely on robust and comprehensive datasets to train models. Although there are several databases on thermoelectric materials, there is still a need to collect and integrate experimental data from peer-reviewed research articles to capture diverse compositions and properties of materials. Here, in this work, we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery.

Database↗

Benchmarking of massively parallel phase-field codes for directional solidification

We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu under high-velocity solidification conditions and SCN-0.46wt% camphor under microgravity conditions from National Aeronautics and Space Administration (NASA) DECLIC-DSI-R experiments. Both codes, one employing finite-difference discretization with uniform mesh and GPU-acceleration (GPU-PF) and the other one employing finite-element discretization with adaptive-mesh and CPU-parallelization (PRISMS-PF), solve the same quantitative phase-field formulation that incorporates an anti-trapping current for the solidification of dilute alloys. We evaluate the predictions of each code for dendritic morphology, primary spacing, and tip dynamics in both 2D and 3D, as well as their numerical convergence and computational performance. While existing benchmark problems have primarily focused on simplified or small-scale simulations, they do not reflect the computational and modeling challenges posed by employing experimentally relevant time and length scales. Our results provide a practical framework for assessing phase-field code performance as well as validating and facilitating their application in integrated computational materials engineering (ICME) workflows that require integration with realistic experimental data.

36 MATERIALS SCIENCE↗

A scalable framework for efficient coupling of thermal and microstructural simulations in additive manufacturing

Predicting microstructure evolution in metal additive manufacturing (AM) is important for process optimization, but spatiotemporal scale disparities between thermal transport and microstructure evolution create significant challenges for efficient data transfer between simulation codes. To address this, we present Stork, a scalable framework for coupling thermal and microstructural simulations. Stork uses a sparse data representation to identify and store active solidification sub-volumes, enabling highly parallel quad-linear interpolation from coarse thermal grids to fine microstructure grids without large intermediate storage. We demonstrate the framework by coupling the semi-analytic heat transfer code 3DThesis with the time-parallel cellular automata code Toucan. This approach achieves over two orders of magnitude reduction in data generation time and file size compared to prior workflows. Numerical studies show that quad-linear interpolation preserves grain morphology and crystallographic texture in laser powder bed fusion (LPBF) simulations for coarsening ratios up to 16. Overall, Stork provides a scalable pathway for high-throughput, component-scale AM simulations on modern high-performance computing systems.

36 MATERIALS SCIENCE↗

Measure this, not that: Optimizing the cost and model-based information content of measurements

Model-based design of experiments (MBDoE) is a powerful framework for selecting and calibrating science-based mathematical models from data. Here, this work extends popular MBDoE workflows by proposing a convex mixed integer (non)linear programming (MINLP) to optimize the selection of measurements. The solver MindtPy is modified to support calculating the D-optimality objective and its gradient via an external package, scipy, using the grey-box module in Pyomo. The new approach is demonstrated in two case studies: estimating highly correlated kinetics from a batch reactor and estimating transport parameters in a large-scale rotary packed bed for CO 2 capture. Both case studies show how examining the Pareto optimal trade-offs between information content measured by A- and D-optimality versus measurement budget offers practical guidance for selecting measurements for scientific experiments.

97 MATHEMATICS AND COMPUTING↗

Benchmarking image processing techniques for porosity measurement in polymer additive manufacturing: Review and experimental analysis

An image processing workflow is proposed for porosity measurement in polymer additive manufacturing. Various techniques, including global and local thresholding, region growing, and K-means clustering, were applied to microscopic images of carbon fiber reinforced acrylonitrile butadiene styrene (CF-ABS) and benchmarked for their ability to accurately measure porosity. Global methods included Otsu, minimum error, iterative, and entropy-based thresholding, while local methods included Niblack, Bernsen, Sauvola, and Bradley-Roth algorithms. Artificial uneven illumination was introduced to test local adaptive thresholds. Results showed significant differences in porosity values across methods. Otsu, region growing, and K-means clustering excelled under uniform illumination, while Sauvola and Bradley-Roth performed better with uneven illumination. Comparison with X-ray computed tomography (XCT) revealed slightly lower porosity values (2.55 %) than optimized methods (2.73–2.79 %) due to XCT's lower resolution excluding smaller pores. While XCT offers finer pore detection, it limits sample volume and underestimates porosity due to spatial variation. Validation using artificial grayscale images with 5 % porosity confirmed that Otsu, Bradley-Roth, region growing, and Sauvola algorithms produced accurate results. Although tested on a single material system, these methods can be adapted to others with optimization. In conclusion, given XCT's high computational and time costs, this study highlights suitable image processing techniques as cost-effective alternatives for porosity analysis in polymer composites.

Additive manufacturing↗

The tier system: a host development framework for bioengineering

Development of microorganisms into mature bioproduction host strains has typically been a slow and circuitous process, wherein multiple groups apply disparate approaches with minimal coordination over decades. To help organize and streamline host development efforts, we introduce the Tier System for Host Development, a conceptual model and guide for developing microbial hosts that can ultimately lead to a systematic, standardized, less expensive, and more rapid workflow. The Tier System is made up of three Tiers, each consisting of a unique set of strain development Targets, including experimental tools, strain properties, experimental information, and process models. By introducing the Tier System, we hope to improve host development activities through standardization and systematization pertaining to nontraditional chassis organisms.

09 BIOMASS FUELS↗

Artificial intelligence–powered biofoundries for protein engineering and metabolic engineering

Synthetic biology is rapidly evolving through the integration of artificial intelligence (AI) and automated biofoundries. This convergence accelerates the design–build–test–learn cycle, shifting protein engineering and metabolic engineering from labor-intensive manual experimentation to autonomous experimentation. This review summarizes recent advances in workflow development, AI models, and their integration with biofoundries for automated or autonomous protein engineering and metabolic engineering. Particularly, we highlight the potential of AI-powered biofoundries for accelerated scientific discovery and innovation in synthetic biology.

Chen, Junyu [Univ. of Illinois at Urbana-Champaign↗

Predicting receptor-ligand pairing preferences in plant-microbe interfaces via molecular dynamics and machine learning

Microbiome assembly, structure, and dynamics significantly influence plant health. Secreted microbial signaling molecules initiate and mediate symbiosis by binding to structurally compatible plant receptors. For example, lipo-chitooligosaccharides (LCOs), produced by nitrogen-fixing rhizobial bacteria and various fungi, are recognized by plant lysin motif receptor-like kinases (LysM-RLKs), which activate the common symbiotic pathway. Accurately predicting these molecular interactions could reveal complementary signatures underlying the initial stages of endosymbiosis. Despite the breakthrough in protein-ligand structure prediction with deep learning-based tools, such as AlphaFold3, the large size and highly flexible nature of signaling compounds like LCOs present major challenges for detailed structural characterization and binding-affinity prediction. Typical structure-/physics-based methods of ligand virtual screening are designed for small, drug-like molecules, often rely on high-resolution, experimentally determined structures of the protein receptors, and rarely achieve sufficient sampling to obtain converged thermodynamic quantities with large ligands. In this study, we developed a hybrid molecular dynamics/machine learning (MD/ML) approach capable of predicting binding affinity rankings with high accuracy in systems involving large, flexible ligands, despite limited experimental structural information. Using coarse initial structural models, the predictions using the MD/ML workflow achieved strong alignment with experimental trends, particularly in the top-affinity tier for four legume LysM-RLKs (LYR3) binding to LCOs and a chitooligosaccharide. Furthermore, the MD-based conformation selection protocol provided critical structural insights into substrate specificity and binding mechanisms. This study demonstrates a powerful method to screen for challenging cognate ligand-receptors and advance our understanding of the molecular basis of microbial colonization in plants.

Lipo-chitooligosaccharides↗

Incorporating corrosion design constraints in desalination process optimization: A case study in mechanical vapor compression

Corrosion is an expensive and complex challenge for desalination, yet current design approaches do not explicitly account for corrosion mechanisms in process modeling and technoeconomic analysis. Here, to address this gap, we present a workflow for incorporating corrosion design constraints directly into desalination process optimization models. We develop surrogate models for general and localized corrosion metrics as functions of temperature, pH, salinity, dissolved oxygen, and material using data from OLI Systems’ Corrosion Analyzer. We then integrate these surrogates as corrosion design constraints in a cost-optimization MVC model that minimizes the levelized cost of water (LCOW). For a case study of mechanical vapor compression (MVC) treating seawater across a range of recoveries, we find dissolved oxygen (DO) is the dominant driver of localized corrosion, and thus of cost-optimal material choice and operating conditions. Reducing the DO from 8 mg/L to 0.5 mg/L reduces the LCOW by 15-35%, informing the breakeven costs for implementing DO removal or selecting highly corrosion-resistant alloys. This framework is broadly applicable across corrosion types, materials, and components and enables desalination process design that minimizes capital costs.

36 MATERIALS SCIENCE↗