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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 631 records · Page 35

IMPACT: Design of Integrated Multiphysics Producible Additive Components for Turbomachinery

The overall objective of the IMPACT program was to enable a dramatic reduction in design maturation time for an additive hot-section turbomachinery component through the following: • A fast crack-risk producibility surrogate model generated from machine learning applied to additive process simulation data generated via exascale computing, • Linking this surrogate model to multi-physics topology optimization (TO) to enable the creation of producible, near-optimal structural/thermal designs for additive hot-section components, • Maturing this toolset to reduce hot-section component design-for-manufacturing iterations by a large fraction, and eventually, • Using these tools to develop more efficient gas turbines in much shorter design cycle times.

42 ENGINEERING↗

Development of Remote Cutting Tools for use at ATR - 20438

As a result of years of operations of the Advanced Test Reactor (ATR) at the Idaho National Lab (INL), the ATR canal has become congested due to the storage of materials including waste consisting of highly irradiated remote handled (RH) metals. In order to support its continuing nuclear mission the ATR requires canal space to support fuel storage and future core internal change out (CIC) components. INL staff determined that the canal must be cleaned out and waste removed to efficiently utilize the valuable canal floor space. It was determined that a methodology for processing, packaging, characterizing, and removing current and future irradiated hardware from the ATR canal is needed. Orano Federal Services (OFS) and its subcontractor Babcock Services Inc. (BSI) were selected to provide remote tooling in order to safely and efficiently size reduce the material currently stored in the ATR canal. INL developed detailed requirements that established the design and performance requirements for the tooling. Orano TN and BSI had recently successfully completed similar tasks in clearing highly activated materials from spent fuel pools and canals at commercial nuclear plants. That experience directly translated into a proven approach that could be used at the ATR thereby saving time and money and lowering risks. Based on BSI's demonstrated proficiency in the design and deployment of remote size reduction specialty tooling at comparable commercial facilities, Orano Federal Services was confident that a solution to INL's requirements could be delivered. The tooling had to be designed to be compatible with the operational requirements of the ATR canal as well as the functionality needed by the facility operators that will use the equipment. Some of the major design requirements and functions of the equipment included remote operations, capability to shear highly irradiated sections of aluminum and steel tubing, pipe, and components ranging in size from 0.6 cm to 16.5 cm diameter into 1.5 m -1.8 m lengths, utilizing buoyancy compensation to assist with underwater operations, and use commercially available existing technology and components as much as practical. The design team evaluated and selected commercially available equipment that could be modified to meet the design and performance specifications. In addition, a waste sizing table (WST) was designed and fabricated to further ensure the size reduction equipment would perform as expected and give the facility operators a stable and usable remote, underwater work platform. After successful development of the tooling, a mock up test and operator training was conducted to ensure the tooling performed as expected and met the requirements of INL. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Evaluation of DED and LPBF Fe-based Alloys Process Application Envelopes based on Performance, Process Economics, Supply Chain Risks, and Reactor-specific Targeted Components

The U.S. Department of Energy (DOE), Office of Nuclear Energy (NE), Advanced Materials and Manufacturing Technologies (AMMT) program aims to develop extreme-environment materials solutions for use in the deployment of advanced nuclear reactors and the sustainment of the current fleet. To achieve this objective, a combination of experiment, a computational tool, and machine learning (ML) for the design of materials is adopted for the maturation of materials for nuclear technology. Through advanced manufacturing techniques such as laser powder bed fusion (LPBF) and laser powder direct energy deposition (LP-DED), components with complex geometries can be fabricated with reduced time and effort. Such advanced manufacturing methods can also provide the opportunity to improve materials performance through optimized microstructures and mechanical properties. However, existing engineering alloys are not always well suited for fabrication with additive manufacturing (AM), as their compositions have been tuned to optimize fabrication via conventional methods. Thus, similar alloys with modified compositions that are better suited for AM can be studied for improved performance. Over the past three years, the AMMT teams from Argonne National Laboratory (ANL) and Pacific Northwest National Laboratory (PNNL) studied various known Fe-based alloys by evaluating their initial printability using LPBF, and an AMMT-developed down-selection and decision matrix reduced the number of alloys to be studied from six to three in fiscal year (FY) 2024. Additionally, in FY 2024, for parallel evaluation, these three alloys were studied using LPDED. While LPBF is better for small- to medium-sized components with high detail and internal features, LP-DED combines a material feed system to place the powder onto the exact spot where the laser will melt the material. This AM method can be easily scaled to extremely large components and provides high build rate speeds compared to those of conventional LPBF systems. Additionally, DED is a better choice for complex geometries and compositional gradients.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Informing climate adaptation strategies using ecological simulation models and spatial decision support tools

Introduction: Forest landscapes offer resources and ecosystem services that are vital to the social, economic, and cultural well-being of human communities, but managing for these provisions can require socially and ecologically relevant trade-offs. We designed a spatial decision support model to reveal trade-offs and synergies between ecosystem services in a large eastern Cascade Mountain landscape in Washington State, USA. Methods: We used process-based forest landscape (LANDIS-II) and hydrology (DHSVM) models to compare outcomes associated with 100 years of simulated forest and wildfire dynamics for two management scenarios, Wildfire only and Wildfire + Treatments. We then examined the strength and spatial distribution of potential treatment effects and trends in a set of resources and ecosystem services over the simulation period. Results: We found that wildfire area burned increased over time, but some impacts could be mitigated by adaptation treatments. Treatment benefits were not limited to treated areas. Interestingly, we observed neighborhood benefits where fire spread and severity were reduced not only in treated patches but in adjacent patches and landscapes as well, creating potential synergies among some resource benefits and services. Ordinations provided further evidence for two main kinds of outcomes. Positive ecological effects of treatments were greatest in upper elevation moist and cold forests, while positive benefits to human communities were aligned with drier, low- and mid-elevation forests closer to the wildland urban interface. Discussion: Our results contribute to improved understanding of synergies and tradeoffs linked to adaptation and restoration efforts in fire-prone forests and can be used to inform management aimed at rebuilding resilient, climate-adapted landscapes.

54 ENVIRONMENTAL SCIENCES↗

A Conceptual Design and Economic Assessment of a Chitin Biorefinery Based on Shrimp Processing Wastes

Due to the extensive production of shrimp in captivity, waste generation has increased significantly and has become an environmental problem. The recovery of biomolecules can be an important way to mitigate the environmental problems associated with processing in this sector. In this sense, the present work aimed to evaluate a biorefinery approach for valuing shrimp farming waste to obtain astaxanthin, chitin and chitosan. Stoichiometric segmentation was used as a tool to identify the process steps, whose information on process variables (fresh water consumption, flow rate and reaction conditions) was adapted from the literature. A biorefinery coupled to a shrimp processing plant was proposed for the immediate use of highly perishable biomass, to guarantee the quality of the extracted products and reduce storage and transportation costs. In practice, the biomass treatment sequence adopted (demineralization followed by deproteinization) eliminates the depigmentation step, as the chitin obtained has a lighter tone. The proposed route was evaluated for four scenarios based on two indicators: gross economic potential (EGP) and metrics for inspection of sales and reagents (MISR). The results indicate that economic viability is achieved only for the production of chitosan, resulting in a gross revenue of US$832.50/cycle and a MISR value > 1. The sale of astaxanthin promotes an increase of US$3.73/cycle in the EGP, considered too low for the inclusion of another stage in the process.

astaxanthin↗

Kinetic Isotope Effect in the Radical Step-Growth Termination of On-Surface Synthesized Graphene Nanoribbons

Bottom-up on-surface synthesis has emerged as a versatile tool to access and finely tune the electronic structure of nanographenes. The controlled generation of reactive intermediates catalyzed and stabilized by a supporting substrate has enabled the design, assembly, and characterization of a wide range of exotic tailor-made quantum materials. Even under these tightly controlled conditions, the growth of extended structures remains limited by termination processes and undesired side reactions. Here, we identify an H atom transfer as one principal contributor to the radical step growth termination that limits the on-surface growth of N = 7 armchair graphene nanoribbons (7-AGNRs) on Au(111) surfaces. Analysis of 7-AGNR lengths grown from protiated and deuterated molecular precursors reveals a primary kinetic isotope effect of KIE ∼ 1.4. First-principles density functional theory calculations suggest that a concerted H atom transfer mechanism that involves the breaking of a C–H/D bond in the transition state is associated with radical chain termination.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Holo-omics for deciphering plant-microbiome interactions

Host-microbiome interactions are recognized for their importance to host health. An improved understanding of the molecular underpinnings of host-microbiome relationships will advance our capacity to accurately predict host fitness and manipulate interaction outcomes. Within the plant microbiome research field, unlocking the functional relationships between plants and their microbial partners is the next step to effectively using the microbiome to improve plant fitness. We propose that strategies that pair host and microbial datasets—referred to here as holo-omics—provide a powerful approach for hypothesis development and advancement in this area. We discuss several experimental design considerations and present a case study to highlight the potential for holo-omics to generate a more holistic perspective of molecular networks within the plant microbiome system. In addition, we discuss the biggest challenges for conducting holo-omics studies; specifically, the lack of vetted analytical frameworks, publicly available tools, and required technical expertise to process and integrate heterogeneous data. Finally, we conclude with a perspective on appropriate use-cases for holo-omics studies, the need for downstream validation, and new experimental techniques that hold promise for the plant microbiome research field. We argue that utilizing a holo-omics approach to characterize host-microbiome interactions can provide important opportunities for broadening system-level understandings and significantly inform microbial approaches to improving host health and fitness.

59 BASIC BIOLOGICAL SCIENCES↗

Tardigrade: Summary (LL20-AM-sensor)

Tardigrade is an effort to create small, passive remote sensor for material detection and identification. The microbolometer based sensor design uses custom bandpass filter bands combined with tuned thermal expansion materials in a ruggedized lens housing to provide passive mechanical correction for optical changes across a wide temperature range. This requires developing computational tools to model and predict thermal performance of meta-materials composed of multiple structured base materials and void-space, along with matching and developing 3D print technology to demonstrate the housing. Current efforts in the project are in 3 areas: material design algorithm development (transitioning into full 3D material design space), multi-material additive manufacturing process exploration, and sensor/optics design and engineering.

42 ENGINEERING↗

Loop Thermosyphon Enhanced Solar Collector

A two-phase loop thermosyphon solar collector was developed to transfer thermal energy efficiently and passively from a concentrated solar collector to a thermal desalination process. The two-phase flow in the loop thermosyphon is driven by a difference in gravitational pressure head between the liquid return line and the two-phase riser located between the evaporator and condenser. A numerical model incorporating mass, energy, and pressure drop balances was developed to predict system performance and use as a design tool. Three iterations of loop thermosyphon solar collectors were designed, fabricated, and tested to validate the numerical analysis and demonstrate system integration. Additionally, a novel solar receiver design was evaluated based on volumetric absorption of the concentrated sunlight by an optically absorptive two-phase working fluid. Life tests were performed to evaluate the working fluid thermal stability and resistance to ultraviolet degradation. A glass receiver tube and associated glass-to-metal junctions were developed. Finally, a full-scale loop thermosyphon was integrated with a parabolic trough solar collector and tested on-sun.

14 SOLAR ENERGY↗

Data Science in Chemical Engineering: Applications to Molecular Science

Chemical engineering is being rapidly transformed by the tools of data science. On the horizon, artificial intelligence (AI) applications will impact a huge swath of our work, ranging from the discovery and design of new molecules to operations and manufacturing and many areas in between. Early adoption of data science, machine learning, and early examples of AI in chemical engineering has been rich with examples of molecular data science—the application tools for molecular discovery and property optimization at the atomic scale. Here, we summarize key advances in this nascent subfield while introducing molecular data science for a broad chemical engineering readership. We introduce the field through the concept of a molecular data science life cycle and discuss relevant aspects of five distinct phases of this process: creation of curated data sets, molecular representations, data-driven property prediction, generation of new molecules, and feasibility and synthesizability considerations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Language models for materials discovery and sustainability: Progress, challenges, and opportunities

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI’s GPT-3.5/4 and the recent release of GPT-4.5, which have sparked a global surge of interest akin to an NLP gold rush. Here, in this article, we offer our perspective on the development and application of NLP and large language models (LLMs) in materials science. We begin by presenting an overview of recent advancements in NLP within the broader scientific landscape, with a particular focus on their relevance to materials science. Next, we examine how NLP can facilitate the understanding and design of novel materials and its potential integration with other methodologies. To highlight key challenges and opportunities, we delve into three specific topics: (i) the limitations of LLMs and their implications for materials science applications, (ii) the creation of a fully automated materials discovery pipeline, and (iii) the potential of GPT-like tools to synthesize existing knowledge and aid in the design of sustainable materials.

36 MATERIALS SCIENCE↗

Variable-Speed Pump Efficiency Calculation For Fluid Flow Systems with and without Static Head

To accurately calculate pump energy savings gained from implementing variable frequency drive (VFD) controls, the variation of pump efficiency must be considered when operating conditions transition from the design operating point to new operating points. Many software tools require users to specify the new pump efficiency, or it is assumed to be unchanged. Unfortunately, many users have challenges of estimating the pump efficiency at new operating points. This paper presents a simplified method of estimating centrifugal pump efficiency at new operating speeds when the pump is controlled by a VFD. This methodology applies to systems with and without static head when the system curve is not affected by the change, and also systems where the change in operation changes the system curve.A hypothetical fluid flow system and centrifugal pump were used to demonstrate the calculation process for these scenarios. For this hypothetical system, the pump’s efficiency at new operating points was up to 5.4% lower than the design operating point.

42 ENGINEERING↗

Heavy-Duty Low-Temperature and Diesel Combustion & Heavy-Duty Combustion Modeling (FY 2018 Annual Progress Report)

Regulatory drivers and market demands for lower pollutant emissions, lower carbon dioxide emissions, and lower fuel consumption motivate the development of clean and fuel-efficient engine operating strategies. Most current production engines use a combination of both in-cylinder and exhaust emission control strategies to achieve these goals. The emissions and efficiency performance of in-cylinder strategies depend strongly on flow and mixing processes associated with fuel injection. Both heavy- and light-duty engine/vehicle manufacturers use multiple-injection strategies to reduce noise, emissions, and fuel consumption. For both conventional and low-temperature diesel combustion, the state of knowledge and modeling tools for multiple injections are far less advanced than for single-injection strategies. Engine efficiency is limited to some degree by tradeoffs that must be accepted to meet particulate matter (including soot) emissions limits. Recent work on this project has filled some knowledge gaps on soot oxidation with multiple injections, and the current work for Fiscal Year (FY) 2018 addresses knowledge gaps on soot formation for multiple injections. While total in-cylinder soot is readily measured, discerning formation from oxidation is difficult. The FY 2018 experiments are designed to create in-cylinder conditions at the threshold of soot formation, where processes that affect soot formation can be more readily discerned. Soot formation pathways under such conditions are fraught with uncertainties, and soot models significantly overpredict polyaromatic hydrocarbon (PAH) and soot, so experimental data at these conditions will provide much needed data for improvements to PAH and soot models.

02 PETROLEUM↗

A Perspective on Biomass-Derived Biofuels: From Catalyst Design Principles to Fuel Properties

The hazards to health and the environment associated with the transportation sector include smog, particulate matter, and greenhouse gas emissions. Conversion of lignocellulosic biomass into biofuels has the potential to provide significant amounts of infrastructure-compatible liquid transportation fuels that reduce those hazardous materials. However, the development of these technologies is inefficient, due to: (i) the lack of a priori fuel property consideration, (ii) poor shared vocabulary between process chemists and fuel engineers, and (iii) modern and future engines operating outside the range of traditional autoignition metrics such as octane or cetane numbers. In this perspective, we describe an approach where we follow a “fuel-property first” design methodology with a sequence of (i) identifying the desirable fuel properties for modern engines, (ii) defining molecules capable of delivering those properties, and (iii) designing catalysts and processes that can produce those molecules from a candidate feedstock in a specific conversion process. Computational techniques need to be leveraged to minimize expenses and experimental efforts on low-promise options. This concept is illustrated with current research information available for biomass conversion to fuels via catalytic fast pyrolysis and hydrotreating; outstanding challenges and research tools necessary for a successful outcome are presented.

BIOMASS FUELS↗

Optimization of neutron chopper and optics for CENTAUR, the SANS/WANS diffractometer at the spallation neutron source second target station

Herein this report presents the physics design and optimization of the neutron chopper and optics systems for the CENTAUR instrument, a multifunctional small-angle and wide-angle neutron scattering diffractometer for the Spallation Neutron Source Second Target Station. This instrument will offer a wide range of capabilities, including small-angle neutron scattering with wide Q coverage (e.g., 0.001–20 Å –1 ), providing a tool to investigate structures from atomic to mesoscopic scales simultaneously. To efficiently transport desired neutrons from the compact high-brightness cold source, several innovative designs are utilized: a time-zero chopper with a straight guide system for short-wavelength neutrons, octagonal guides for higher flux, and a correlation chopper to reduce inelastic scattering. The optimization process considers factors such as useable time-integrated flux, instrument resolution, brilliance transfer, divergence, and acceptance diagram uniformity. The overall design prioritizes flexibility to accommodate diverse user requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Bridging Hydrological Ensemble Simulation and Learning Using Deep Neural Operators

Ensemble-based simulation and learning (ESnL) has long been used in hydrology for parameter inference, but computational demands of process-based ESnL can be quite high. To address this issue, we propose a deep neural operator learning approach. Neural operators are generic machine learning algorithms that can learn functional mappings between infinite-dimensional spaces, providing a highly flexible tool for scientific machine learning. Our approach is built upon DeepONet, a specific deep neural operator, and is designed to address several common problems in hydrology, namely, model parameter estimation, prediction at ungaged locations, and uncertainty quantification. Here we demonstrate the effectiveness of our DeepONet-based workflow using an existing large model ensemble created for an eastern U.S. watershed that is instrumented with 10 streamflow gages. Results suggest DeepONet achieves high efficiency in learning an ML surrogate model from the model ensemble, with the modified Kling-Gupta Efficiency exceeding 0.9 on holdout test sets. Parameter inference, carried out using the trained DeepONet surrogate model and genetic algorithm, also yields robust results. Additionally, we formulate and train a separate DeepONet model for physics-informed, seq-to-seq streamflow forecasting, which further reduces biases in the pre-trained DeepONet surrogate model. While this study focuses primarily on a single watershed, our approach is general and may be extended to enable learning from model ensembles across multiple basins or models. Thus, this research represents a significant contribution to the application of hybrid machine learning in hydrology.

54 ENVIRONMENTAL SCIENCES↗

Modeling Molten Salt Reactor Fission Product Removal with SCALE

Liquid-fuel Molten Salt Reactors (MSRs) allow for continuous online fuel treatment and processing using a variety of subsystems. Among these subsystems, the off-gas system (OGS) continuously removes fission products from the primary fuel salt through a helium sparging process. Accurately modeling fission product behavior is paramount for the development of MSRs; while there are a variety of depletion modeling and simulation tools that allow for removal of material from a defined system, most of them work in a semicontinuous, batch-wise manner. The new tools implemented into TRITON, in the SCALE suite for reactor analysis and design, aim to address this issue by implementing truly continuous material feeds and removals. In addition, material accountancy is enhanced in these tools, which enable tracking of removed material in user-specified mixtures. These continuous depletion tools provide a way to model material transport throughout systems more efficiently and accurately. This report validates the new SCALE MSR modeling capabilities using data from the Molten Salt Reactor Experiment (MSRE). After a framework was established for deriving realistic removal rates based on design specifications, these rates were used by TRITON to continuously remove specific elements while performing burnup calculations. Results were compared to those obtained in MSRE, with a focus on the 135 Xe poison fraction. After these capabilities were validated, the learned concepts and best practices were applied to model the Molten Salt Breeder Reactor (MSBR) and the Molten Salt Demonstration Reactor (MSDR) to study the effects of continuous fission product removal in fuel salt reactivity, as well as the lifetime effects.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Windfarm Operations and Maintenance cost-Benefit Analysis Tool (WOMBAT)

This report provides technical documentation and background on the newly-developed Wind Operations and Maintenance cost-Benefit Analysis Tool (WOMBAT) software. WOMBAT is an open-source model that can be used to obtain cost estimates for operations and maintenance of land-based or offshore wind power plants. The software was designed to be flexible and modular to allow for implementation of new strategies and technological innovations for wind plant maintenance. WOMBAT uses a process-based simulation approach to model day-to-day operations, repairs, and weather conditions. High-level outputs from WOMBAT, including time-based availability and annual operating costs, are found to agree with published results from other models.

17 WIND ENERGY↗