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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 793 records · Page 44

An Analytical Model of Erosive Wear of BioMass Comminution Components

An analytical erosion model that relates critical process parameters (speed and impingement angle) to critical material attributes of inorganic mineral species in feedstock (density, size, aspect ratio) and substrate (hardness, toughness, and fatigue ductility) was applied to model wear in pretreatment milling operations. Results of the model were compared to experimental measurements of wear produced using the Accelerated Wear Test (AWT) rig at Idaho National Laboratory (INL). Results showed that there is good agreement between predicted and measured performance, and that a quality-by-design (QbD) tool can be developed to predict component reliability based on scientific engineering principles in lieu of trial-and-error approaches.

09 BIOMASS FUELS↗

A Method for Evaluating and Tracking Production-Sample Test (PST) Delay Risk

This report describes a method for evaluating risk from delayed Production Sample Testing (PST), and strategies for reducing test backlogs. Risk contributions to overall risk from delayed PST include a Steady State Risk (SSR) contribution that is inherent in the qualified design and manufacturing processes, and a Non-Homogenous Production Risk (NHPR) contribution from production variation. Both definitions and evaluation techniques for these risk contributions are provided along with correlation to the standard Quality Assurance Process, QA001.2, risk ranking matrix. Methods for tracking test backlogs, and reducing backlogs are also discussed. The delayed PST evaluation method described here includes the merger of both slightly quantitative methods for tracking defect levels and the propensity for production variation with general risk management tracking tools like the likelihood vs. consequence risk ranking matrix. This merger is important because it allows more effective evaluation and communication with regards to delayed PST.

42 ENGINEERING↗

Development of a Multi-Sensor Data Science System Used for Signature Development on Solvent Extraction Processes in support of safeguards- an overview

A new nuclear fuel cycle test bed is being built at Idaho National Laboratory to support the purification of special nuclear material recovered from used fuel. The test bed provides an opportunity to research process flow and the application of computational tools in solvent extraction processes. A deeper understanding of process and equipment behavior coupled with real time data collection can indicate whether a process failure is accidental or purposeful. The goal of this project is to develop a system that utilizes non-traditional measurement sources such as vibration, acoustics, current, light, flow, and temperature in conjunction with data-based, machine learning techniques that will allow for signal discovery. This multi-sensor data can support the development of safeguards by design and security by design measures for such a facility. Additionally, it can aid in early detection and identification of removed materials indicating diversion, which is essential for initiating material recovery and actor identification. This overview encompasses the current research and testing of sensors to develop a spectrum of process signatures. To be followed by planned experiments aimed to characterize said signatures and study potential feature extraction techniques to identify a fault in the system (i.e. flow diversion).

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

NE-COST plug-in: Expanding ACCERT's Capabilities for Life-Cycle Cost Modeling

The Algorithm for the Capital Cost Estimation of Reactor Technologies (ACCERT) is a structured methodology and software tool designed to simplify and standardize cost estimation for nuclear reactor technologies [1]. By utilizing a relational database structure and modular cost estimation algorithms, ACCERT delivers a robust, flexible, and scalable framework for evaluating costs across various reactor types and configurations [2]. The recent integration of the NE-COST plugin further expands ACCERT’s scope by introducing detailed life-cycle cost modeling and probabilistic analysis of uncertainties. This addition enables users to evaluate costs across front-end processes such as uranium enrichment and fabrication, as well as back-end activities including waste disposal and geologic storage. Through Monte Carlo statistical cost simulations, the plugin provides probabilistic insights into cost ranges, offering critical decision-making support for stakeholders including reactor developers, policymakers, and researchers.

Zhou, Jia↗

Sensitivity and Uncertainty Quantification of Transition Scenario Simulations

This report documents the first collective attempt at developing and applying capabilities to quantify uncertainties, assess parametric sensitivities, and optimize multiple parameters and metrics in fuel cycle simulations generated by the SA&I Campaign. To do this, external codes that were designed to perform sensitivity analysis and uncertainty quantification (SA&UQ) needed to be coupled to the SA&I Campaign’s nuclear fuel cycle simulators (NFCS). In FY20, two approaches were pursued: 1) coupling Cyclus to an ORNL-internal code called MOT (Metaheuristic Optimization Tool) and 2) coupling DYMOND to the opensource SA&UQ tool kit Dakota. The primary objective of having these NFCS/SA&UQ coupled capabilities is to better inform DOE-NE and other stakeholders on the results generated from the NFCS. For a given set of fuel cycle strategies, policies, and technology assumptions that make up a fuel cycle scenario, these NFCS have traditionally been used by the SA&I Campaign to provide quantitative answers in terms of year-by-year mass flows, infrastructure requirements, costs, etc. With these newly developed coupled capabilities, the SA&I Campaign can now efficiently simulate hundreds or thousands of these scenarios, sample large ranges of parameters and assumptions, and use the unique features of the SA&UQ tools to process the data. This enables providing answers with known and propagated uncertainties, determining the sensitivity of important metrics to different parameters and assumptions, quantifying how much fuel cycle and technology parameters impact each other, and producing optimized fuel cycle strategies for single and multiple variables. To demonstrate these new capabilities, the Cyclus/MOT was used to model several scenarios ranging from simple fleet retirements to transitions to advanced reactors. Specifically, for a transition scenario from LWRs to SFRs and advanced LWRs, uncertainty quantification, sensitivity analysis, and optimization studies were applied to cases involving single and multiple parameter (input) and single and multiple metric (output) variations. In addition, a similar transition scenario was modeled to demonstrate how to optimize the reprocessing capacity parameter to minimize two performance metrics while taking into account uncertainties from two other parameters. Lastly, a depletion module based on SCALE/ORIGEN was added in Cyclus to simulate the third scenario that was designed to quantify the impact of the modeling assumption that all LWR used nuclear fuel have the same burnup. The newly developed DYMOND/Dakota capability was also applied to a transition scenario from the existing fleet to small modular reactors and fast reactors. This particular scenario involves not only explicit isotopic depletion via ORIGEN-2, but also includes multirecycling and utilizing the criticality search feature to determine the fresh fuel composition of recycled fuel, a feature unique to the DYMOND NFCS. A large database of simulations were run with 4 main parameters that were sampled: start date of reprocessing, reprocessing capacity, energy demand growth rate, and advanced reactor share of the fleet. The 4 main metrics were uranium consumption, enrichment requirements, waste generation, and levelized cost of electricity using data from the Cost Basis Report. The demonstrated SA&UQ results include those that inform on how to choose parameters to avoid “failed” scenarios, Sobol’ indices that inform on the importance of various parameters individually and synergistically, and Analysis of Variance (ANOVA) studies that decompose parameter ranges into groups and informs on whether variations are statistically significant.

Feng, B.↗

pmartR 2.0 : A Quality Control, Visualization, and Statistics Pipeline for Multiple Omics Datatypes

The pmartR (https://github.com/pmartR/pmartR) package was designed for the quality control (QC) and analysis of mass spectrometry (MS) data, tailored to specific characteristics of proteomic (isobaric or labelled), metabolomic, and lipidomic datasets. Since its initial release, the tool has been expanded to address the needs of its growing userbase and now includes QC and statistics for nuclear magnetic resonance (NMR) metabolomic data, and leverages the DESeq2, edgeR, and limma-voom R packages for some transcriptomic data analyses. These improvements have made progress towards a unified omics processing pipeline for ease of reporting and streamlined statistical purposes. The package’s statistics and visualization capabilities have also been expanded by adding support for paired data and by integrating pmartR with the trelliscopejs R package for the quick creation of trellis displays (https://github.com/hafen/trelliscopejs). Here, we present relevant examples of each of these enhancements to pmartR and highlight how each new feature benefits the omics community.

59 BASIC BIOLOGICAL SCIENCES↗

Deceptive Infusion of Data: A Novel Data Masking Paradigm for High-Valued Systems

This work addresses how analysts of a high-valued system (e.g., nuclear reactor, aircraft turbine designs) can extract findable, accessible, interoperable, and reusable scientific data for public dissemination to artificial intelligence and machine-learning (AI/ML) researchers in a manner that cannot be reverse-engineered, potentially compromising sensitive or proprietary information. State-of-the-art methods address this problem through data masking techniques, which allow access to a subset of the information while obfuscating private and potentially identifying information (e.g., personally identifying medical data). These methods are unsuitable for industrial engineering processes, where AI/ML tools need explicit access to all the data available to draw the best inference about the system to help optimize its performance and identify its vulnerabilities, etc. Our novel deceptive infusion of data paradigm provides a solution to this conundrum by developing a mathematical approach capable of concealing the identity of the system while providing full access to all the features employed by AI/ML tools to ensure their optimal performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Unified Language Frontend for Physic-Informed AI/ML

Artificial intelligence and machine learning (AI/ML) are becoming important tools for scientific modeling and simulation as in several other fields such as image analysis and natural language processing. ML techniques can leverage the computing power available in modern systems and reduce the human effort needed to configure experiments, interpret and visualize results, draw conclusions from huge quantities of raw data, and build surrogates for physics based models. Domain scientists in fields like fluid dynamics, microelectronics and chemistry can automate many of their most difficult and repetitive tasks or improve the design times by use of the faster ML-surrogates. However, modern ML and traditional scientific highperformance computing (HPC) tend to use completely different software ecosystems. While ML frameworks like PyTorch and TensorFlow provide Python APIs, most HPC applications and libraries are written in C++. Direct interoperability between the two languages is possible but is tedious and error-prone. In this work, we show that a compiler-based approach can bridge the gap between ML frameworks and scientific software with less developer effort and better efficiency. We use the MLIR (multi-level intermediate representation) ecosystem to compile a pre-trained convolutional neural network (CNN) in PyTorch to freestanding C++ source code in the Kokkos programming model. Kokkos is a programming model widely used in HPC to write portable, shared-memory parallel code that can natively target a variety of CPU and GPU architectures. Our compiler-generated source code can be directly integrated into any Kokkosbased application with no dependencies on Python or cross-language interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Development of an Optimal Variable-Pitch Controller for Floating Axial-Flow Marine Hydrokinetic Turbines: Preprint

This article discusses the development of an optimal variable-pitch controller for floating, axial-flow marine turbines. Recently, OpenFAST, an open-source wind turbine modeling tool, has been extended to model marine turbines. A controller is necessary to simulate marine turbines for different load cases using OpenFAST, which greatly impacts the performance of the energy system. Previous studies have designed controllers using a linearized model of the marine turbine, which can be timeconsuming and require the expertise of a control engineer. In this study, we use an automated approach that uses generic models of the marine turbine to identify the controller gains, which can expedite the process of designing a controller. Using an optimizer to identify the control system parameters can additionally improve the controller's performance. The optimal controller tuned using such an approach results in a 20% reduction in the towerbase damage equivalent loading and better tracking of the rated generator speed and power.

closed-loop control↗

Bamboo Bio-composite Truck/Trailer Decking

Bamboo is one of the fastest growing plants in the world. Massively productive, bamboo will maintain that productivity with limited inputs and minimal management resulting in predictable volume and operating margins and with low overhead. The goal of this project was to develop a bamboo bio-composite trailer decking product that replaces apitong, is lighter weight, stronger and luminescent. The collaboration partners, Fontaine, Resource Fiber and IACMI, worked closely to develop the bamboo bio-composite decking to Fontaine Trailer’s (end-user) specifications. The various technological objectives were (a) To conduct a comprehensive Design of Experiments study for bamboo composites to understand the structure-property relationships for different resin composites and bamboo forms (strips, woven, bulk etc); (b) To establish the nail pull out characteristics of trailer deck geometry bamboo composite form. The nail pull out is a critical test in trailer decks; (c) To design, process and prototype select number of trailer decking planks for Fontaine evaluation; and (d) To conduct life cycle analysis to conduct energy calculations from the various conversion steps of the bamboo from crop to product. The project meets DOE/IACMI metrics of reduced embodied energy, lightweighting and lowering the cost of the end product. It also offers a green solution to a value-added application, i.e. trailer decking. The development goals and benefits of bamboo composite decking included: A. Decreased weight when compared to Apitong and Gen 1, thereby reducing operating costs and petroleum usage due to increased miles per gallon. B. Flexibility to allow camber design into trailers. C. Luminescence to increase safety during low light and dark conditions. D. Composite material to maximize use of bamboo bio-composites as substitute for petroleum-based composites. E. Embedded layer(s) of conditioned bamboo for added strength and stability. F. Improved safety over Apitong by temporary cargo indentation in planks for better stability. G. Cradle-to-cradle design so end-of-life becomes beginning-of-life for other products. Resource Fiber’s bamboo biocomposite trailer decking passed nail pullout tests as compared to apitong (incumbent), was lighter weight than apitong, and used less embodied energy particularly when bamboo is sourced domestically. The planks were optimized in the lab setting to the extent possible and successfully installed on the trailer at Fontaine for field testing. Despite the process not being fully optimized due to through-heat and tooling limitations within the budget constraints, the prototype decking withstood 400 cycles of reverse fatigue loading of a 107,000 lb Caterpillar 349F which was extreme conditions of field testing by Fontaine Trailer. Resource Fiber plans to outsource production of a next round of planks with a commercial pultrusion processor, then to do a re-test with Fontaine Trailers. Tooling specific to the part is required. Long-term commercial plans are to continue outsourcing production while supplying bamboo fiber and mats. Commercial markets include heavy haul trailers, military trailers, and decking for marine, industrial and residential use.

36 MATERIALS SCIENCE↗

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗

The EGS Collab Project – Stimulations at Two Depths

The EGS Collab project, supported by the US Department of Energy, is performing intensively monitored rock stimulation and flow tests at the 10-m scale in an underground research laboratory to address challenges in implementing enhanced geothermal systems (EGS). Data and observations from the field tests are compared to simulations to understand processes and build confidence in numerical modeling of the processes. We have completed Experiment 1 (of 3), which examined hydraulic fracturing in a well-characterized underground fractured phyllite test bed at a depth of approximately 1.5 km at the Sanford Underground Research Facility (SURF) in Lead, South Dakota. Testbed characterization included fracture mapping, borehole acoustic and optical televiewers, full waveform sonic, conductivity, resistivity, temperature, campaign p- and s-wave investigations and electrical resistance tomography. Borehole geophysical techniques including passive seismic, continuous active source seismic monitoring, electrical resistance tomography, fiber-based distributed strain, distributed temperature, and distributed acoustic monitoring, were used to carefully monitor stimulation events and flow tests. More than a dozen stimulations and nearly one year of flow tests were performed. Quality data and detailed observations were collected and analyzed during stimulation and water flow tests using ambient temperature and chilled water. We achieved adaptive control of the tests using real-time monitoring and rapid dissemination of data and near-real-time simulation. More detailed numerical simulation was performed to answer key experimental design questions, forecast fracture propagation trajectories and extents, and analyze and evaluate results. Data are freely available from the Geothermal Data Repository. Experiment 2 examines the potential for hydraulic shearing in amphibolite at a depth of about 1.25 km at SURF. This site has a different set of stress and fracture conditions than Experiment 1. The Experiment 2 testbed consists of nine subhorizontal boreholes configured in two fans of two boreholes which surround the testbed and contain grouted-in electrical resistance tomography, seismic sensors, active seismic sources and distributed fiber sensors. A “five-spot” set of test wells that extends from a custom mined alcove includes an injection well and four production/monitoring wells. The testbed was characterized geophysically and hydrologically, and three stimulations have been performed using the Step-Rate Injection Method for Fracture In-Situ Properties (SIMFIP) tool to measure strains, and a new strain quantifying tool (downhole robotic strain analysis tool -DORSA) was deployed in a monitoring hole during stimulation. Real-time data were broadcast during stimulations to allow real-time response to arising issues.

EGS Collab, Enhanced Geothermal Systems, EGS, fiel↗

Jacobian-based model diagnostics and application to equation oriented modeling of a carbon capture system

It can be difficult to identify the specific variables or equations responsible for convergence issues in large mathematical programming models. The Institute for the Design of Advanced Energy Systems Integrated Platform (IDAES-IP) contains a tool to identify poorly scaled constraints and variables by searching for rows and columns of the Jacobian matrix with small L2-norms. A singular value decomposition is then performed to identify degenerate sets of equations and remaining scaling issues. Here, this work presents a flowsheet developed for post-combustion carbon capture using a monoethanolamine (MEA) solvent system as a case study. This work takes the reader through the entire process of model diagnostics and reformulation, from a basic introduction to the mathematics behind these model diagnostics to the reformulations necessary to make the model numerically robust, including a significantly modified enhancement factor model.

IDAES↗

A New Integrated Analysis Suite for Fast-Ion Study in KSTAR

Here, an integrated workflow for fast-ion analysis was developed by adapting the One Modeling Framework for Integrated Task (OMFIT) workflow manager to support a standard and unified analysis platform for KSTAR users. The newly established analysis suite offers a graphical user interface–based workflow to enable users to readily access and handle experimental data archived in various data formats and servers. Further, users can analyze the data by importing modules designed for conducting certain tasks, such as profile fitting, equilibrium reconstruction, and postprocessing of tokamak data. The procedures for preparing the inputs for fast-ion simulations are streamlined by a common workflow manager, which enables the parallel processing of various tasks to efficiently analyze large fast-ion datasets. The OMFIT platform comprises a flexible Python-based application that enables users to freely manipulate the Python scripts for applications that are unavailable in the standard workflow. The framework also offers mapping tools to translate the output data into the Integrated Modeling and Analysis Suite format to maintain application compatibility for future ITER burning plasma experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Development of an Optimal Variable-Pitch Controller for Floating Axial-Flow Marine Hydrokinetic Turbines

This article discusses the development of an optimal variable-pitch controller for floating, axial-flow marine turbines. Recently, OpenFAST, an open-source wind turbine modeling tool, has been extended to model marine turbines. A controller is necessary to simulate marine turbines for different load cases using OpenFAST, which greatly impacts the performance of the energy system. Previous studies have designed controllers using a linearized model of the marine turbine, which can be time-consuming and require the expertise of a control engineer. In this study, we use an automated approach that uses generic models of the marine turbine to identify the controller gains, which can expedite the process of designing a controller. Using an optimizer to identify the control system parameters can additionally improve the controller's performance. The optimal controller tuned using such an approach results in a 20% reduction in the tower-base damage equivalent loading and better tracking of the rated generator speed and power.

axial flow↗

Accurate and uncertainty-aware multi-task prediction of HEA properties using prior-guided deep Gaussian processes

Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys (HEAs), especially when integrating computational predictions with sparse experimental observations. This study systematically evaluates the training and testing performance of four prominent surrogate models—conventional Gaussian processes (cGP), Deep Gaussian processes (DGP), encoder-decoder neural networks for multi-output regression and eXtreme Gradient Boosting (XGBoost)—applied to a hybrid dataset of experimental and computational properties of the 8-component HEA system Al-Co-Cr-Cu-Fe-Mn-Ni-V. We specifically assess their capabilities in predicting correlated material properties, including yield strength, hardness, modulus, ultimate tensile strength, elongation, and average hardness under dynamic/quasi-static conditions, alongside auxiliary computational properties. The comparison highlights the strengths of hierarchical deep modeling approaches in handling heteroscedastic, heterotopic, and incomplete data commonly encountered in materials science. Our findings illustrate that combined surrogate models such as DGPs infused with machine-learned priors outperform other surrogates by effectively capturing inter-property correlations and by assimilating prior knowledge. This enhanced predictive accuracy positions the combined surrogate models as powerful tools for robust and data-efficient materials design.

36 MATERIALS SCIENCE↗

The Manufacturing Data and Machine Learning Platform: Enabling Real-time Monitoring and Control of Scientific Experiments via IoT

IoT devices and sensor networks present new opportunities for measuring, monitoring, and guiding scientific experiments. Sensors, cameras, and instruments can be combined to provide previously unachievable insights into the state of ongoing experiments. However, IoT devices can vary greatly in the type, volume, and velocity of data they generate, making it challenging to fully realize this potential. Indeed, synergizing diverse IoT data streams in near-real time can require the use of machine learning (ML). In addition, new tools and technologies are required to facilitate the collection, aggregation, and manipulation of sensor data in order to simplify the application of ML models and in turn, fully realize the utility of IoT devices in laboratories. Here we will demonstrate how the use of the Argonne-developed Manufacturing Data and Machine Learning (MDML) platform can analyze and use IoT devices in a manufacturing experiment. MDML is designed to standardize the research and operational environment for advanced data analytics and AI-enabled automated process optimization by providing the infrastructure to integrate AI in cyber-physical systems for in situ analysis. We will show that MDML is capable of processing diverse IoT data streams, using multiple computing resources, and integrating ML models to guide an experiment.

Machine Learning↗

Comparative Analysis via CFD Simulation on the Impact of Graphite Anode Morphologies on the Discharge of a Lithium-Ion Battery

The morphology of electrode materials plays a crucial role in determining the performance of lithium-ion batteries. Traditional computational models often simplify graphite flakes as uniformly sized spheres, which limits their predictive accuracy. In this study, we present a computational workflow that overcomes these limitations by incorporating a more realistic representation of graphite morphologies. This workflow is designed to be flexible and reproducible, enabling efficient evaluation of electrochemical performance across diverse material structures. By exploring different graphite morphologies, our approach accelerates the optimization of material preparation techniques and processing conditions. Our findings reveal that incorporating greater morphological complexity leads to significant deviations from classical model predictions. Instead, our refined model offers a more accurate representation of battery discharge behavior, closely aligning with experimental data. This improvement underscores the importance of detailed morphological descriptions in advancing battery design and performance assessments. To promote accessibility and reproducibility, we provide the developed code for seamless integration with the COMSOL API, allowing researchers to implement and adapt it easily. This computational framework serves as a valuable tool for investigating the impact of graphite morphology on battery performance, bridging the gap between theoretical modeling and experimental validation to enhance lithium-ion battery technology.

25 ENERGY STORAGE↗