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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

ADX: a high field, high power density, advanced divertor and RF tokamak

The MIT Plasma Science and Fusion Center and collaborators are proposing a high-performance Advanced Divertor and RF tokamak eXperiment (ADX) – a tokamak specifically designed to address critical gaps in the world fusion research program on the pathway to next step devices: fusion nuclear science facility (FNSF), fusion pilot plant (FPP), and/or demonstration power plant (DEMO). This high field (≥ 6.5 tesla, 1.5 MA), high power density facility (P/S ~ 1.5 MW/m2) will test innovative divertor ideas, including an ‘X-point target divertor’ concept, at the required performance parameters – reactor-level boundary plasma pressures, magnetic field strengths and parallel heat flux densities entering into the divertor region – while simultaneously producing high performance core plasma conditions that are prototypical of a reactor: equilibrated electrons and ions, regimes with low or no torque, and no fueling from external heating and current drive systems. Equally important, the experimental platform will test innovative concepts for lower hybrid current drive (LHCD) and ion-cyclotron range of frequency (ICRF) actuators with the unprecedented ability to deploy launch structures both on the lowmagnetic- field side and the high-magnetic-field side – the latter being a location where energetic plasma-material interactions can be controlled and favorable RF wave physics leads to efficient current drive, current profile control, heating and flow drive. This triple combination – advanced divertors, advanced RF actuators, reactor-prototypical core plasma conditions – will enable ADX to explore enhanced core confinement physics, such as made possible by reversed central shear, using only the types of external drive systems that are considered viable for a fusion power plant. Such an integrated demonstration of high-performance core-divertor operation with steady state sustainment would pave the way toward an attractive pilot plant, as envisioned in the ARC concept (Affordable, Robust, Compact) [B. N. Sorbom, et al., submitted to Fusion Engineering Design, 2014] that makes use of high-temperature superconductor technology – a high-field (9.25 tesla) tokamak the size of the Joint European Torus that produces 270 MW of net electricity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A Numerical Tool for the Design of Enhanced Geothermal Reservoirs based on Modeling of Thermo-Hydro-Mechanical Processes and Explicit Representation of 3D Discrete Fracture Networks

This project has developed a coupled thermo-hydro-mechanical numerical modeling tool for prediction of energy production from Enhanced Geothermal Reservoirs (EGS). The tool is unique because it can explicitly represent thousands of pre-existing natural fractures. The capabilities developed in this project were built on the already existing expertise of Itasca arising from thirty years of research and development in discrete element modeling of fractured rocks. A thermal module suitable for analysis of different heat transfer mechanisms in fractured rocks percolated by fluids was developed and coupled with the already existing hydro-mechanical calculation in 3DEC, a commercial software for analysis of jointed rock based on the discrete element method (DEM). The heat transfer module simulates heat conduction, heat advection by moving fluid in rock fractures, and convective heat exchange at the fracture walls between the rock and the moving fluid. Techniques for spatial discretization of heat transfer in EGS-type problems were evaluated, and a boundary layer meshing approach was developed. Also, given the significant differences in time scale of physical processes involved, temporal integration schemes for coupled advection-diffusion processes and coupled thermal-hydro-mechanical processes were developed by taking advantage of both implicit and explicit time integration and also optimizing the coupling intervals. These improvements were necessary for modeling EGS reservoirs. Also, the DFN capacities in 3DEC were extended to include a larger number of fractures. Research was carried out on approaches to simplify the DFN so that the model can meet computational demands, while preserving thermo-hydro-mechanical characteristics of the DFN. The developed modules were coupled with the already existing capabilities of 3DEC. The results were presented as a submitted conference paper (Riahi et al., 2018a). A series of benchmark and test examples showed the developed capabilities. Finally, the developed tool was tested for a large-scale reservoir model for longer periods of injection and production. The thermal draw-down curves were generated and presented. The project successfully met all the milestones laid out in the proposal. Results demonstrated the feasibility of developing a fast and reliable software for the EGS community to use for assessment and prediction of reservoir performance. Some of its applications include assessment of stimulated volume and produced temperature and power. It can also be used for improved engineering, design and optimization of EGS reservoirs as well as other unconventional resources such as shale gas. Finally, the 3D analysis presented in this study showed that simulating EGS reservoirs with tens of thousands of fractures is feasible, and confirmed that the developed tool can serve toward meeting the goals and objectives of Geothermal Technologies Office in overcoming technical barriers associated with commercial EGS development.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Electrochemical Mitigation of Corrosion in Molten Chloride Salts During CSP Plant Operation

We are designing an electrochemical flow-cell for removal of corrosive impurities from molten chloride salt Gen3 Concentrating Solar Power (CSP) plants during plant operation. Corrosive impurities will inevitably form in molten chloride salts upon exposure to air and moisture. We previously showed that even small amounts of these impurities, especially MgOHCl, will be detrimental in Gen3 CSP plants, necessitating prohibitively expensive containment alloys and frequent replacement of corroded components. Pre-purification of salt with Mg metal at temperatures above 650 degrees C is the current method for removing corrosive impurities from chloride salts before they are introduced to CSP systems. However, this is not a suitable method for impurity removal during plant operation. First, this method will produce MgO particulates which will damage plant components. Second, Mg metal is solid at the low temperature point (500 degrees C), so the purification will not proceed at a fast rate. At the high temperature point, Mg is soluble. In this case, fast purification may proceed, but dissolved metal is likely to precipitate out in cold-temperature point components, causing damage. In contrast, our electrochemically driven method allows fast Mg-based purification to proceed at the low temperature point, without formation of harmful particulates and without the risk of Mg metal precipitation. This novel approach is inspired by electrorefining techniques that are widely employed in industrial metallurgy for removal of impurities from metals. Impurities in the incoming molten salt will be reduced to inert MgO at the cathode, which can be removed by periodically washing the cell with acid. Simultaneously, Mg dissolution at the anode will ensure salt composition is maintained, with no net removal of Mg2+. We have validated this electrochemical approach at lab scale under static conditions with batch rectors. Furthermore, we have performed analytical modeling and technoeconomic analysis to produce a preliminary engineering design for the purification flow cell.

CSP↗
DOE OSTI2022

Calibrating hypersonic turbulence flow models with the HIFiRE-1 experiment using data-driven machine-learned models.

In this paper we study the efficacy of combining machine-learning methods with projection-based model reduction techniques for creating data-driven surrogate models of computationally expensive, high-fidelity physics models. Such surrogate models are essential for many-query applications e.g., engineering design optimization and parameter estimation, where it is necessary to invoke the high-fidelity model sequentially, many times. Surrogate models are usually constructed for individual scalar quantities. However there are scenarios where a spatially varying field needs to be modeled as a function of the model’s input parameters. Here we develop a method to do so, using projections to represent spatial variability while a machine-learned model captures the dependence of the model’s response on the inputs. The method is demonstrated on modeling the heat flux and pressure on the surface of the HIFiRE-1 geometry in a Mach 7.16 turbulent flow. The surrogate model is then used to perform Bayesian estimation of freestream conditions and parameters of the SST (Shear Stress Transport) turbulence model embedded in the high-fidelity (Reynolds-Averaged Navier–Stokes) flow simulator, using shock-tunnel data. The paper provides the first-ever Bayesian calibration of a turbulence model for complex hypersonic turbulent flows. We find that the primary issues in estimating the SST model parameters are the limited information content of the heat flux and pressure measurements and the large model-form error encountered in a certain part of the flow.

42 ENGINEERING↗
DOE OSTI2026

Guideline for Characterizing and Evaluating a Candidate Project Site for Solar Thermal Applications

This document presents a structured procedure for characterizing and evaluating candidate project sites for concentrating solar power (CSP) and solar heat for industrial processes (SHIP) applications. The objective is to provide project developers, researchers, and other stakeholders with a consistent, technology-agnostic framework for early-stage site assessment, enabling informed decision-making prior to significant investment in project development. Site selection is a critical factor in project success or failure for both CSP and SHIP projects. Key factors such as solar resource availability, land characteristics, environmental and regulatory constraints, infrastructure availability, and community context are determined by the choice of project site and can materially impact project performance, cost, schedule, and overall viability. This procedure is designed to systematically evaluate these factors, identify potential fatal flaws, and prioritize the most favorable candidate sites for further development. The process begins with rapid screening-level evaluation, using publicly available data to assess solar resource, land availability and suitability, zoning and land-use compatibility, and exclusion zones such as protected lands or sensitive habitats. Sites that meet the minimum screening criteria advance to a more detailed characterization. Subsequent sections of this report provide guidance for a next-level assessment of the most important technical and environmental parameters, including: 1) Solar resource quality, variability, and uncertainty using multiyear datasets and, where appropriate, on-site measurement campaigns; 2) Meteorological conditions such as wind, temperature, extreme weather events, and soiling impacts; 3) Land characteristics including slope, shading, and geotechnical conditions; and 4) Environmental and regulatory considerations, including permitting processes, endangered species, cultural resources, and visual impacts. The procedure also addresses infrastructure and integration considerations, including: 1) Grid interconnection requirements for CSP power generation projects; 2) Electrical and operational integration for SHIP facilities; 3) Water availability, quality, and permitting constraints, which are particularly critical for CSP in arid regions; and 4) Site access, construction logistics, and availability of workforce and supporting services. Recognizing the importance of social and economic context, the procedure includes evaluation of community engagement factors, such as stakeholder sentiment, proximity to sensitive visual receptors, workforce development opportunities, and local economic incentives. The outputs of these assessments are synthesized in a cost and risk evaluation, translating site characteristics into expected impacts on capital cost, operating cost, schedule, and technical risk. This is complemented by screening-level performance modeling, including 8760 simulations and long-term projections, to quantify expected energy or thermal output, assess variability thereof, and support comparison between candidate sites. Finally, the procedure provides high-level guidance on a structured go/no-go decision framework, categorizing sites based on identified risks and constraints, and outlining a clear path forward to feasibility studies and front-end engineering design for viable projects. By standardizing the site characterization process across both CSP and SHIP applications, this guideline aims to: 1) Improve consistency and transparency in early-stage project evaluation; 2) Reduce development risk and avoid investment in nonviable project sites; 3) Support collaboration between developers, researchers, and public agencies; and 4) Accelerate successful deployment of concentrating solar technologies for both power generation and industrial process heat.

14 SOLAR ENERGY↗
DOE OSTI2022

Fuel property impacts on gaseous and PM emissions from a multi-mode single-cylinder engine

The U.S. Department of Energy’s Co-Optima initiative has focused on improving fuel economy and vehicle performance while reducing emissions through the simultaneous development of emerging sustainable fuels with beneficial properties and advanced combustion strategies. A major thrust has been the development of advanced compression ignition (ACI) combustion strategies of gasoline range fuels in combination with spark-ignited (SI) combustion in a single engine capable of multi-mode operation to achieve high power density with enhanced part load efficiency. The aim of this study was to further the understanding of how emissions from both ACI and SI strategies operating on the same fuels in the same engine are impacted by different fuel properties. This investigation focused on particulate matter (PM) and gaseous hydrocarbon emissions from 6 different fuels across 3 different combustion modes on the same single-cylinder engine designed for multi-mode operation: SI combustion, partial fuel stratification (PFS), and spark-assisted compression ignition (SACI). In each of these modes, 3 different CA50 phasings were studied such that all 6 fuels could be studied at the same phasings. Three of the six different fuels used were specially formulated in a previous investigation to study the impact of fuel distillation and aromatic content while maintaining the research octane number (RON) and octane sensitivity. Additionally, neat isooctane and two ethanol containing fuels (RD5-87 and Co-Optima E30) were studied. Different fuel and phasing impacts on emissions were observed across the three combustion modes. Fuel properties were found to impact soot PM and particle number more than the CA50 phasing, while the phasing had more impact on NOx emissions. The NOx emissions were reduced in the PFS mode for all fuels compared to SI combustion, but the SACI combustion mode did not reduce NOx emissions. Although PFS produced low soot PM emissions like SI, total PM mass emissions were significantly higher due to large organic carbon (OC) PM mass contribution. Both PFS and SACI had greater particle number emission than SI operation with small nuclei mode particles dominating in PFS compared to large agglomeration particles in SACI.

42 ENGINEERING↗
DOE OSTI2021

Nonlinear Interface Reduction for Time-Domain Analysis of Hurty/Craig-Bampton Superelements with Frictional Contact

Virtual prototyping in engineering design relies today on modern numerical models of contacting structures with accurate resolution of interface mechanics, which strongly affect the system-level stiffness and energy dissipation due to frictional losses. High-fidelity modeling within the localized interfaces is required to resolve local quantities of interest that may drive design decisions. The high-resolution finite element meshes necessary to resolve inter-component stresses tend to be computationally expensive, particularly when the analyst is interested in response time histories. The Hurty/Craig-Bampton (HCB) transformation is a widely used method in structural dynamics for reducing the interior portion of a finite element model while having the ability to retain all nonlinear contact degrees of freedom (DOF) in physical coordinates. These models may still require many DOF to adequately resolve the kinematics of the interface, leading to inadequate reduction and computational savings. This study proposes a novel interface reduction method to overcome these challenges by means of system-level characteristic constraint (SCC) modes and properly orthogonal interface modal derivatives (POIMDs) for transient dynamic analyses. Both SCC modes and POIMDs are computed using the reduced HCB mass and stiffness matrices, which can be directly computed from many commercial finite element analysis software. Comparison of time history responses to an impulse-type load in a mechanical beam assembly indicate that the interface-reduced model correlates well with the HCB truth model. Localized features like slip and contact area are well-represented in the time domain when the beam assembly is loaded with a broadband excitation. The proposed method also yields reduced-order models with greater critical timestep lengths for explicit integration schemes.

42 ENGINEERING↗
DOE OSTI2017

Graded approach for assessing digital system failure susceptibilities - 305

Owner/operators of nuclear plants must be able to identify and assess susceptibilities to digital system failures and unintended behaviors that could lead to plant system malfunctions, including common-cause failures (CCFs) of multiple controlled components that may impact overall plant safety. Nuclear plant designers and regulators often assess and manage potential failure modes by assuming the failure occurs and showing by analysis that the results are acceptable. In 2016 EPRI published a guideline on Methods for Assuring Safety and Dependability when Applying Digital Instrumentation and Control Systems (EPRI 3002005326), which takes a more holistic approach that considers digital system failure modes from the perspective of their impact on plant risk and includes a graded approach based on safety significance. This paper describes that graded approach. The methodology in EPRI 3002005326 systematically identifies potential I and C vulnerabilities that could lead to significant malfunctions of controlled components and systems, including common-cause failures (CCF), and discusses in detail methods to protect against them. It considers both preventive measures that reduce the likelihood of failures, and plant systems and features that mitigate the effects of component failures and misbehaviors. Coping analysis is then performed as appropriate to provide additional assurance of protection. The safety significance based graded approach is an important feature in that it can help users focus attention on overall plant safety, including potentially risk-significant scenarios that might not be considered in traditional safety analyses. The purpose is to help the user ensure that modifications to the I and C that could potentially be safety significant are treated appropriately and at the same time not waste valuable resources on excessive protection against changes that have little or no impact on safety. The graded approach allows the design engineer to tailor the rigor of the preventive, limiting, and mitigative measures commensurately with the effects the I and C modification has on overall plant safety. The graded approach focuses on safety significance impact, which is effectively a qualitative measure of the potential change in safety (or risk) caused by a proposed I and C modification, as compared to the I and C that is being replaced. Safety significance impact should not be confused with importance to safety or risk significance. It is possible that an upgrade to safety-related and/or risk-significant I and C systems may have little or no safety significant impact and vice versa. The approach considers three factors that influence the impact on safety significance of a proposed I and C modification: context, likelihood of failure, and consequences of failure. The most significant of the three factors is context - what the I and C is connected to, both directly and indirectly, including its potential effects on plant systems that respond to transients or accidents. The graded approach is particularly helpful in assessing potential CCFs resulting from digital I and C failures, and shows why the most problematic CCFs will be those that can affect multiple plant systems. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Combustion characteristics and detailed simulations of surrogates for a Tier II gasoline certification fuel

An experimental and numerical study of combustion of a gasoline certification fuel (‘indolene’), and four (S4) and five (S5) component surrogates for it, is reported for the configurations of an isolated droplet burning with near spherical symmetry in the standard atmosphere, and a single cylinder engine designed for advanced compression ignition of pre-vaporized fuel. The intent was to compare performance of the surrogate for these different combustion configurations and to assess the broader applicability of the kinetic mechanism and property database for the simulations. A kinetic mechanism comprised of 297 species and 16,797 reactions was used in the simulations that included soot formation and evolution, and accounted for unsteady transport, liquid diffusion inside the droplet, radiative heat transfer, and variable properties. The droplet data showed a clear preference for the S5 surrogate in terms of burning rate. The simulations showed generally very good agreement with measured droplet, flame, and soot shell diameters. Measurements of combustion timing, in-cylinder pressure, and mass-averaged gas temperature were also well predicted with a slight preference for the S5 surrogate. Preferential vaporization was not evidenced from the evolution of droplet diameter but was clearly revealed in simulations of the evolution of mixture fractions inside the droplets. Here, the influence of initial droplet diameter (D o ) on droplet burning was strong, with S5 burning rates decreasing with increasing D o due to increasing radiation losses from the flame. Flame extinction was predicted for D o =3.0 mm as a radiative loss mechanism but not predicted for smaller D o for the conditions of the simulations.

42 ENGINEERING↗
DOE OSTI2015

Phased Array Ultrasonic Examination of Reactor Coolant System (Carbon Steel-to-CASS) Dissimilar Metal Weld Mockup Specimen

In the summer of 2009, Pacific Northwest National Laboratory (PNNL) staff traveled to the Electric Power Research Institute (EPRI) NDE Center in Charlotte, North Carolina, to conduct phased-array ultrasonic testing on a large bore, reactor coolant pump nozzle-to-safe-end mockup. This mockup was fabricated by FlawTech, Inc. and the configuration originated from the Port St. Lucie nuclear power plant. These plants are Combustion Engineering-designed reactors. This mockup consists of a carbon steel elbow with stainless steel cladding joined to a cast austenitic stainless steel (CASS) safe-end with a dissimilar metal weld and is owned by Florida Power & Light. The objective of this study, and the data acquisition exercise held at the EPRI NDE Center, were focused on evaluating the capabilities of advanced, low-frequency phased-array ultrasonic testing (PA-UT) examination techniques for detection and characterization of implanted circumferential flaws and machined reflectors in a thick-section CASS dissimilar metal weld component. This work was limited to PA-UT assessments using 500 kHz and 800 kHz probes on circumferential flaws only, and evaluated detection and characterization of these flaws and machined reflectors from the CASS safe-end side only. All data were obtained using spatially encoded, manual scanning techniques. The effects of such factors as line-scan versus raster-scan examination approaches were evaluated, and PA-UT detection and characterization performance as a function of inspection frequency/wavelength, were also assessed. A comparative assessment of the data is provided, using length-sizing root-mean-square-error and position/localization results (flaw start/stop information) as the key criteria for flaw characterization performance. In addition, flaw signal-to-noise ratio was identified as the key criterion for detection performance.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Scaling Up: Demonstrating Risk Reduction and Cost Compression for Commercial Heat Pump Water Heaters - CRADA 625 (Abstract)

Commercial heat pump water heater (CHPWH) systems significantly decarbonize the commercial and multifamily sectors by eliminating the reliance on gas-fired water heating. CHPWH systems are also well suited to include load shift controls that enable load-up and shed commands for supporting grid reliability and time-of-use pricing structure. However, they have not had wide adoption due to factors including price, complexity, and perceived risk. Although CHPWHs have been available in the US for decades, they have not made significant market gains in part because the systems have required significant and costly engineering design expertise and proved lackluster performance. Successful widespread market adoption requires a different approach; a shift from the current custom specialized expertise project design and installation to a repeatable approach that requires little specialized knowledge or expertise and can deliver persistent performance. Using this type of holistic systems approach requires effectively integrating four CHPWH system key components: primary air-to-water heat pumps; primary thermal storage tanks, a temperature maintenance system, and a control system which has capabilities to manage the primary heat pump cycles, any back-up, supplemental, or temperature maintenance heating, alarms, and grid connectivity allowing for demand response (DR), and/or load shifting. The project team has developed and will implement a suite of tools to support faster, less expensive, and more reliable field installations of CHPWH technology and with the resulting data used to further improve the tool set. These tools include: (1) A tool for optimizing system size and costs. (2) A tool that predicts annual energy use and overall system efficiency. (3) The Advanced Water Heater Specification (AWHS 8.0) defining the components of a full CHPWH system addressing performance requirements by climate zone. (4) The Qualified Products List: (QPL) of approved products that meet the specifications requirements. (5) Training materials including online on-demand modules, instructor-led training, and virtual interactive video tours of CHPWH installations in multifamily buildings. Demonstration site identification in low-income buildings in underserved communities is currently underway. Preliminarily, the team anticipates having three demonstrations in the Pacific Northwest and three in the Northeast for a total of six sites. After the demonstration sites are finalized, and M&V instrumentation installations are complete, the team will gather performance data and confirm whether the CHPWH systems perform as predicted and use the data to improve the existing tools.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Direct Air Capture and Utilization System (DACUS): FEED Study of CarbonCapture Inc. DAC and CarbonCure Utilization Technologies Using United States Steel’s Gary Works Plant Waste Heat

The effects of climate change are drastically perceived through the alarming rates of severe events such as flooding, hurricanes, wildfires, global temperature rise, sea-level rise, and ocean acidification etc., which has prompted the nations across the globe to control & reduce greenhouse gas (GHG) emissions, by massive adoption of electric vehicles, switching to renewal energy sources and promoting sustainable green products. However, recent climate studies have shown that such efforts will not be enough to keep the global temperature rising under 1.5° Celsius by the year 2050, which lead to the development of multiple Direct Air Capture (DAC) technologies. A DAC system extracts CO2 directly from the atmosphere, which is either stored underground for long term or utilized in other processes. The DACUS proposed at U.S. Steel Corporation’s Gary Works Plant in Gary, Indiana, will include an innovative DAC technology from CarbonCapture Inc. (CCI), which will be collocated and powered by waste heat from the steel plant to capture CO2 from ambient air, and CarbonCure CO2 utilization technology- which is a commercial technology that is already installed and in use by early adopters in more than 150 concrete mixing plants across North America and Asia. The University of Illinois at Urbana Champaign spearheaded this Front-End Engineering Design (FEED) study project, which was funded by US Department of Energy (DOE), aimed at designing a state-of-the art DACU system that can remove minimum of 5,000 tonne/year net CO2 from air (based on cradle-to-gate LCA) and converting the captured CO2 into low carbon intensity products. The off takers of the low Carbon product produced by the DACUS have also been identified near the steel plant in the Indiana, Illinois & Wisconsin Region. This creates a full CO2 value chain and provides a means to assess the impact of this holistic approach on job creation, regional economic impact, and environmental justice. DACUS is a promising new technology for reducing greenhouse gas in the atmosphere. Operation costs are minimized by locating CCI’s innovative DAC collector at United States Steel's Gary Works site where waste heat is utilized. Carbon emissions are minimized in CO2 transportation. The captured CO2 will be permanently sequestered in concrete used as construction material. This DOE funded FEED study demonstrates a full CO2 value chain for a DACU system, supported by an industrial facility. If this project were constructed, it would have a very positive and lasting impact on both the environment and the community.

42 ENGINEERING↗
DOE OSTI2024

Economic and Jobs Impacts of Point-Source Carbon Capture in Cement Industry – Case Study

The cement industry accounts for an estimated 8% of global CO2 emissions, which surpasses that of the entire aviation sector. In contrast with other industries, where CO2 emissions can be drastically reduced via electrification or fuels substitution, cement production releases CO2 as part of its process, during the calcination of carbonates to yield oxides. Thus, point-source carbon capture has become a key technology in the cement industry’s decarbonization. Apart from the expected environmental benefits, point-source carbon capture in the cement industry can yield important economic benefits and create jobs. The objective of this study was to perform a preliminary assessment of the economic and workforce impacts associated with the construction and operation of a point-source carbon capture retrofit of an existing cement production facility, using as a basis the data from a front-end engineering design (FEED) study to install a 3.9 million metric tons per year (Mtpy) CO2 capture facility at Holcim Ste Genevieve cement plant in Missouri, United States of America. The advanced carbon capture technology used in this FEED study was Air Liquide’s Cryocap™ FG carbon capture technology. The study evaluated the direct, indirect, and induced economic impacts of the construction, operation, and maintenance activities of the project over its lifespan. It also covered how the project will generate new jobs, their nature, and quantity, along with strategies to prepare the workforce. To perform this study, construction, operation, and maintenance cost estimates, as well as construction and operation staffing plans from the FEED study were input into IMPLAN version 7.5 software, licensed by IMPLAN Group LLC (Huntersville, VC), to predict the direct, indirect and induced economic impacts of the project using industry multipliers from the software. Additionally, recruitment strategies were developed for hiring individuals who belong to groups that are historically underserved or underrepresented, as well as anticipated recruitment of workers from the local community (whether training will be required or if the skills are associated with an existing labor force). The analysis estimated that the construction and operation of the carbon capture at Holcim Ste. Genevive will result in over 24 thousand work-years of job opportunities, close to USD 10 billion of economic impacts, including over USD 460 million of tax revenue. These results encompass the direct, indirect, and induced effects. A strategy to maximize hiring from the project and neighboring counties was developed, leveraging training agreements with local trade groups and universities. The result of this study can be used for a strategic preliminary assessment of the potential regional economic and job impacts of retrofitting existing cement plants with point source carbon systems, and its methodology can be replicated to individual projects to aid in planning and workforce development.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2017

Elucidating the Irreversible Mechanism and Voltage Hysteresis in Conversion Reaction for High-Energy Sodium-Metal Sulfide Batteries

We present that irreversible electrochemical behavior and large voltage hysteresis are commonly observed in battery materials, in particular for materials reacting through conversion reaction, resulting in undesirable round-trip energy loss and low coulombic efficiency. Seeking solutions to these challenges relies on the understanding of the underlying mechanism and physical origins. Here, this study combines in operando 2D transmission X-ray microscopy with X-ray absorption near edge structure, 3D tomography, and galvanostatic intermittent titration techniques to uncover the conversion reaction in sodium–metal sulfide batteries, a promising high-energy battery system. This study shows a high irreversible electrochemistry process predominately occurs at first cycle, which can be largely linked to Na ion trapping during the first desodiation process and large interfacial ion mobility resistance. Subsequently, phase transformation evolution and electrochemical reaction show good reversibility at multiple discharge/charge cycles due to materials' microstructural change and equilibrium. The origin of large hysteresis between discharge and charge is investigated and it can be attributed to multiple factors including ion mobility resistance at the two-phase interface, intrinsic slow sodium ion diffusion kinetics, and irreversibility as well as ohmic voltage drop and overpotential. In conclusion, this study expects that such understandings will help pave the way for engineering design and optimization of materials microstructure for future-generation batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Method for Rapid Modeling of Distortion in Laser Powder Bed Fusion Metal Additive Manufacturing Parts

The simulation and modeling of part-level distortion and residual stress in diverse metal additive manufacturing (AM) geometries has great potential to enable the rapid adoption of this technology in engineering design. Moreover, the use of additive manufacturing component libraries (CLs) offer a computationally efficient means of quantifying these part-level defects resultant from AM processing. We report on how the individual simulations of simple shapes, potential entries in a CL, can be superimposed to provide an indication of distortion and residual stresses in complex geometries. Laser powder bed fusion AM was used to construct test geometries of varied shapes and their combinations in the form of CLs in an effort to characterize location-dependent and feature-dependent distortion distributions. Blue light scanning was used to experimentally measure 3D distortions in order to investigate the interaction between the component shapes and local boundary conditions. Overall, part-level distortions were highly dependent on test component geometry, local boundary conditions, and shape combination. Commercial finite element software was used to verify experimental trends and to make predictions of distortion. The use of CLs resulted in over 20 times savings in computational cost while reproducing overall trends in distortion for test geometry assemblies. Therefore, it is anticipated that the use of CLs for L-PBF AM geometries has demonstrated potential to facilitate efficient simulations of full component AM assemblies, thereby reducing the need for costly trial-and-error-type experimental analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Continuity conditions for tensor product Q-Bézier surfaces of degree (m, n)

Based on a kind of Q-Bézier surfaces with shape parameters, the basic properties of the surfaces and the geometric significance of the shape parameters are analyzed. To resolve the problem of shape control and adjustment of composite surfaces, the continuity conditions for Q-Bézier surfaces of degree (m, n) are investigated. Taking advantage of the terminal properties of generalized Bernstein basis functions, we derive the conditions of G{sup 1} and G{sup 2} continuity between two adjacent Q-Bézier surfaces. In addition, the specific steps of smooth continuity between Q-Bézier surfaces and the shape adjustment function of shape parameters for composite surfaces are discussed. The modeling examples show that the proposed smooth continuity conditions are not only intuitive and easy to implement, but also greatly enhance the shape adjustability, which provide a useful method for constructing complex surfaces in engineering design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Schmid factor crack propagation and tracking crystallographic texture markers of microstructural condition in direct energy deposition additive manufacturing of Ti-6Al-4V

Metallic additive manufacturing (AM) provides a customizable and tailorable manufacturing process for new engineering designs and technologies. The greatest challenge currently facing metallic AM is maintaining control of microstructural evolution during solidification and any solid state phase transformations during the build process. Ti-6Al-4V has been extensively surveyed in this regard, with the potential solid state and solidification microstructures explored at length. In this study, we evaluate the applicability of previously determined crystallo- graphic markers of microstructural condition observed in electron beam melting powder bed fusion (PBF-EB) builds of Ti-6Al-4V in a directed energy deposition (DED) build process. The aim of this effort is to elucidate whether or not these specific crystallographic textures are useful tools for indicating microstructural conditions in AM variants beyond PBF-EB. Parent β-Ti grain size was determined to be directly related to α-Ti textures in the DED build process, and the solid state microstructural condition could be inferred from the intensity of specific α-Ti orientations. Qualitative trends on the as-solidified β-Ti grain size were also determined to be related to the presence of a fiber texture, and proposed as a marker for as-solidified grain size in any cubic metal melted by AM. Analysis of the DED Ti-6Al-4V build also demonstrated a near complete fracture of the build volume, suspected to originate from accumulated thermal stresses in the solid state. Crack propagation was found to only appreciably occur in regions of slow cooling with large α +β colonies. Schmid factors for the basal and prismatic α-Ti systems explained the observed crack pathway, including slower bifurcation in colonies with lower Schmid factors of both slip systems. Colony morphologies and localized equiaxed β-Ti solidification were also found to originate from build pauses during production and uneven heating of the build edges during deposition. Tailoring of DED Ti-6Al-4V microstructures with the insight gained here is proposed, along with cautionary insight on preventing unplanned build pauses to maintain an informed and controlled thermal environment for microstructural control.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ensemble Kalman filter for data assimilation coupled with low-resolution computations techniques applied in fluid dynamics

This paper presents an innovative Reduced-order model (ROM) for merging experimental and simulation data using data assimilation (DA) to estimate the "True" state of a fluid dynamics system, leading to more accurate predictions. Our methodology introduces a novel approach by implementing the ensemble Kalman filter (EnKF) within a reduced-dimensional framework, grounded in a robust theoretical foundation and applied to fluid dynamics. To address the substantial computational demands of DA, the proposed ROM employs low-resolution (LR) techniques to drastically reduce computational costs. This innovative approach involves downsampling datasets for DA computations, followed by an advanced reconstruction technique based on low-cost singular value decomposition (lcSVD). The lcSVD method, a key innovation in this paper, has never been applied to DA before and offers a highly efficient way to enhance resolution with minimal computational resources. Our results demonstrate significant reductions in both computation time and RAM usage through these LR techniques without compromising the accuracy of the estimations. For instance, in a turbulent test case, for a data compression rate of 15.9, the LR approach can achieve a speed-up of 13.7 and a RAM compression of 90.9% while maintaining a low relative root mean square error (RRMSE) of 2.6%, compared to 0.8% in the high-resolution (HR) reference. Furthermore, we highlight the effectiveness of the EnKF in estimating and predicting the state of fluid flow systems based on limited observations and given low-fidelity numerical data. This paper highlights the potential of the proposed DA method in fluid dynamics applications, particularly for improving computational efficiency in CFD and related fields. Its ability to balance accuracy with low computational and memory costs makes it especially suitable for large-scale and real-time applications, such as environmental monitoring or engineering design. This method will be incorporated into ModelFLOWs-app.

Data Assimilation↗