Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “fuel performance modeling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling as Catalysts for Next-Generation Breakthroughs

The Presidential Symposium (PRES) at the 2025 Fall Meeting, hosted by the President’s Office and Energy and Fuels Division, American Chemical Society (ACS) in Washington, DC, brought together a diverse group of chemists, engineers, and materials scientists working in battery materials & systems, automation and artificial intelligence from academia, industry, and national laboratories. The accelerating demand for high-performance, scalable, and sustainable energy storage has catalyzed a paradigm shift in how materials are dis-covered, devices are engineered, and systems are optimized. This Presidential Symposium, entitled “Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling Driving Next-Gen Breakthroughs”, brings together global leaders to unveil transformative strategies anchored in the AAA framework: Artificial Intelligence, Automation, and Advanced Modeling. Artificial Intelligence is redefining the frontiers of energy storage by enabling predictive design, real-time optimization, and intelligent control across diverse chemistries and architectures. Automation is streamlining the synthesis, characterization, and testing of battery materials, dramatically accelerating innovation cycles and unlocking scalable solutions for grid and mobility applications. Advanced Modeling, spanning atomic to system-level scales, provides unprecedented insight into electrochemical dynamics, degradation pathways, and thermal behavior, particularly when coupled with physics-informed machine learning and digital twin technologies. Digital twins, in turn, leverage the AAA framework by integrating real-time data, physics-based models, and AI predictions into dynamic virtual replicas, enabling proactive diagnostics, optimization, and system resilience. Together, these synergistic pillars are not only re-shaping the scientific landscape but also forging a new era of reproducible, data-driven, and resilient energy storage innovation. In conclusion, this symposium marks a pivotal moment in the convergence of computational intelligence and experimental rigor, charting the course for next-generation breakthroughs in lithium-ion, solid-state, and flow battery technologies.

Artificial Intelligence (AI)↗
DOE OSTI2023

Cost and Performance Baseline for Fossil Energy Plants, Volume 5: Natural Gas Electricity Generating Units for Flexible Operation

To address the data needs of energy system designers and to serve as a baseline for research and development, NETL has carried out a study to characterize the flexibility attributes - both performance and cost - of nine common commercial natural gas-fueled electricity generating units. The intermittent output of low-carbon, renewable power generation sources such as wind and solar create challenges to grid stability and reliability. Fossil-fueled power generation technologies are currently used to provide reliable, on-demand power during periods of reduced renewable output. Dispatchable generators must be able to accommodate increasing renewable generation as the nation pursues the Administration’s target of a decarbonized energy sector by 2035. As energy system experts seek to identify least-cost approaches to decarbonization, accurate cost and performance data characterizing dispatchable fossil generators that operate flexibly, at capacity factors that have been declining over time, and are needed to inform models for capacity expansion. Furthermore, these technologies continue to be a significant source of carbon dioxide emissions, providing the impetus for research and development, including the advancement and potential incorporation of carbon capture technologies. This study characterizes the cost and performance of select state-of-the-art natural gas-fueled power generation technologies: reciprocating internal combustion engines (RICE), simple cycle combustion turbines, and natural gas combined cycles (NGCC). An emphasis is placed on flexibility characteristics, such as part-load heat rate, ramp rates, start up times, and start up costs.

03 NATURAL GAS↗
DOE OSTI2026

Simulated moving bed-inspired method for continuous adsorptive denitrogenation of model fuel

Efficient, continuous routes for removing nitrogen-containing compounds from hydrothermal liquefaction-derived synthetic aviation fuel are needed to enable direct blending with conventional jet fuels. Here, we report a simulated moving bed-inspired process for adsorptive denitrogenation of a model fuel. Unlike conventional simulated moving bed systems, which are designed for sharp separations between similar solutes, this approach was run deliberately outside the classical separation region so that both pyridine and indole were removed together from the hydrocarbon stream. Alcohol solvents were used to regenerate the silica adsorbent, maintaining performance over extended operation and avoiding the downtime and energy demand associated with calcination. Under these conditions, the system demonstrates removal of more than 98% of nitrogen while cutting solvent use by 28% compared to batch operation. Classical modeling tools predicted column concentration profiles even in this nontraditional regime, suggesting a straightforward path to scaling. Together, these results motivate solvent-efficient, continuous denitrogenation strategies that could be integrated with biorefinery processes.

Adsorption↗
DOE OSTI2024

Robust Combined Heat and Hybrid Power (CHHP) for High Electrical Efficiency Cogeneration

Georgia Tech (Prime Recipient), the University of Texas at El Paso (UTEP) and the National Energy Technology Laboratory (NETL) investigated a hybrid fuel cell/ gas turbine system concept as a combined heat and hybrid power (CHHP) system for both robust and high power-to-process heat ratio cogeneration. The novelty of the proposed system entailed the distinct, elevated electrical efficiencies it maintains while simultaneously supporting a broad span of heating needs (e.g., supply temperatures) demanded across variable heat loads. The scope included: 1) leveraging a pioneering national lab facility configured for dynamic system operability development of hybrid fuel cell/gas turbine cycles; 2) enabling technology development to adjust and modulate the quality and quantity of thermal supply to bottoming heat loads via novel extreme temperature gas bypass valves. Hybrid fuel cell/gas turbine systems have primarily been reduced-to-practice in a constrained (e.g., initial proof-of-concept) manner and have still demonstrated considerable electrical efficiencies. However, these pre-pilot systems have focused upon electrical efficiencies and electrical power generation as the exclusive energy demand. Such hybrid systems had not been extensively researched or developed for flexible and variable operation consisting of both power and heat demands; however, these variable combined power and heat demands are characteristic of many types of manufacturers such as animal/poultry processing, bakeries and milk/flour/pastry manufacturing, textile mills, and electrochemical processing. Commercially, developing the system into a working combined heat and power system benefits these types of manufacturers by allowing them to meet their power and heat demands at a lower cost, higher efficiency, and/or through onsite generation. Therefore, the technical scope of this project was largely to study and facilitate these hybrid systems as combined heat and hybrid power (CHHP) systems that include dynamic operability for variable heat and power loads and/or grid dynamics for various types of manufacturers. Simulation results were used to predict the performance of the CHHP system and conceptually develop it to achieve desired dynamic operability. Experimentally, the primary goal was to design, manufacture, and experiment upon a high-temperature bypass valve. Experimental data included air mass flow rates through the valve orifice when the valve was changed to variable extent between fully closed and fully open. The experimental data was then used to create a semi-empirical computational model of the bypass valve. Concluded simulation goals for the research included developing computational heat exchanger models for the hybrid system inclusive of the bottoming heat exchanger and the recuperative heat exchanger, and then combining the computational recuperator model with the computational valve model. Afterwards, the computational models were then integrated to predict the dynamic operation of hybrid fuel cell/gas turbine cycles throughout a design space and reporting such. The scope stated in the preceding paragraph was packaged into five specific goals: 1) enabling the simulation of dynamic combined heat and power through the creation of computational, modular heat exchanger models; 2) simulation and exploration of the CHHP system’s performance by integrating the heat exchanger models with the national lab’s pre-existing hybrid system (computational) simulation, but without the recuperator bypass valve concept in order to initially determine how the (baseline) system behaves and can be controlled in order to meet variable heat and power demands; 3) development and initial deployment of the high-temperature recuperator bypass valve technology in order to confirm and characterize the approach; 4) usage of the experimental data for the valve to create a semi-empirical computational model for the bypass valve which could then be combined with the heat exchanger computational models; 5) repeat of the second task of simulating and exploring the system’s performance, but this time including the bypass valve to resolve its efficacy. Tasks were successfully completed, and the general notion of flexibly operating, high electrical efficiency CHHP was further corroborated. Supportive details are provided in the report.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Decovalex-2019 (Executive Summary)

The DECOVALEX Project is an on-going international research collaboration, established in 1992, to advance the understanding and modeling of coupled Thermal (T), Hydrological (H), Mechanical (M) and Chemical (C) processes in geological in geological systems. DECOVALEX was initially motivated by the recognition that prediction of these coupled effects is an essential part of the performance and safety assessment of geologic disposal systems for radioactive waste and spent nuclear fuel. Later it was realized that these processes also play a critical role in other subsurface engineering activities, such as subsurface CO 2 storage, enhanced geothermal systems, and unconventional oil and gas production through hydraulic fracturing. Research teams from many countries (e.g., Canada, China, Czech Republic, Finland, France, Germany, Japan, Republic of Korea, Spain, Sweden, Switzerland, Taiwan, United Kingdom, and the United States) various institutions have participated in the DECOVALEX Project over the years, providing a wide range of perspectives and solutions to these complex problems. These institutions represent radioactive waste management organizations, national research institutes, regulatory agencies, universities, as well as industry and consulting groups. The overall aim of DECOVALEX-2019 was to increase the understanding of various thermo-hydro-mechanical-chemical processes of importance for radionuclide release and transport from a repository to the biosphere and how they can be described and modelled using mathematical models. The scientific and technical objectives are: to increase the basic understanding of T-H-M-C coupled processes in fractured rocks (crystalline, sedimentary, argillaceous) and buffer materials; to investigate the predictive capabilities of different codes to field experiments and to perform verification of codes; to exchange experimental data, and improve the understanding of the constitutive behavior of crystalline and argillaceous rock masses and buffer materials; and to perform THMC calculations in a performance/safety assessment context.

58 GEOSCIENCES↗
DOE OSTI2026

Computational Thermal Hydraulics of a High-Performance Low-Enriched-Uranium Annular Target for HFIR Irradiation

Molybdenum-99 has historically been generated via isolation from fissioned highly enriched uranium (HEU) targets. Here, this isotope is in high demand due to its daily use across the world in radiopharmaceutical medical procedures. The primary objective of this work was to design and analyze an experimental target assembly containing one low-enriched-uranium (LEU) annular target for irradiation at the High Flux Isotope Reactor (HFIR). Efforts included incorporating spatially dependent energy sources from neutron and gamma interactions, quantifying thermal contact conductance at material interfaces, performing grid-independent studies, comparing turbulence models, and simulating various steady-state and transient scenarios relevant for irradiation qualification and eventual insertion. These models provide velocity, pressure, and temperature distributions in both space and time. Such results enable the selection of an appropriate irradiation location, fission rate density, and flow-limiting orifice size and demonstrate compliance with HFIR safety requirements such that insertion into the reactor can be approved. This analysis shows that across all scenarios, wetted surface temperatures remain below the coolant saturation temperature with no net vapor formation in the coolant. In every scenario, all components stay below 30% of the aluminum 6061 melting temperature. Computational fluid dynamics and system-level models predict peak target temperatures that agree within 4%, though the predicted axial location of the peak differs by about 10% of the heated length due to differences in flow development length. These results de-risk the irradiation of LEU (annular targets) and strengthen a domestic, HEU-independent 99 Mo supply by providing important fuel performance data to form the foundation for a robust licensing basis.

Molybdenum-99↗
DOE OSTI2021

Draft Experimental Plan for Commercial SNF Degradation in Repository Environments with a Focus on Fracture Matrix Degradation

This report documents work performed supporting US Department of Energy (DOE) Nuclear Energy Spent Fuel and Waste Disposition, Spent Fuel and Waste Science and Technology, under work breakdown structure element 1.08.01.03.04, “Inventory and Waste Form Characteristics and Performance.” In particular, this report fulfills the M3 milestone, M3SF-21OR010309072 "Draft Experimental Plan for Commercial SNF Degradation in Repository Environments” as described in work package SF-21OR01030907 "SNF Degradation Testing-ORNL".This experimental plan is a collaboration between ORNL, SNL, ANL, and PNNL. It is intended to support source term model development and spent fuel degradation testing in a range of generic repository conditions. Potential testing and experiments to support validation of the Fuel Matrix Dissolution Model (FMDM) and the overall development/validation of repository source term modeling are discussed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

A fine pore-preserved deep neural network for porosity analytics of a high burnup U-10Zr metallic fuel

Abstract U-10 wt.% Zr (U-10Zr) metallic fuel is the leading candidate for next-generation sodium-cooled fast reactors. Porosity is one of the most important factors that impacts the performance of U-10Zr metallic fuel. The pores generated by the fission gas accumulation can lead to changes in thermal conductivity, fuel swelling, Fuel-Cladding Chemical Interaction (FCCI) and Fuel-Cladding Mechanical Interaction (FCMI). Therefore, it is crucial to accurately segment and analyze porosity to understand the U-10Zr fuel system to design future fast reactors. To address the above issues, we introduce a workflow to process and analyze multi-source Scanning Electron Microscope (SEM) image data. Moreover, an encoder-decoder-based, deep fully convolutional network is proposed to segment pores accurately by integrating the residual unit and the densely-connected units. Two SEM 250 × field of view image datasets with different formats are utilized to evaluate the new proposed model’s performance. Sufficient comparison results demonstrate that our method quantitatively outperforms two popular deep fully convolutional networks. Furthermore, we conducted experiments on the third SEM 2500 × field of view image dataset, and the transfer learning results show the potential capability to transfer the knowledge from low-magnification images to high-magnification images. Finally, we use a pre-trained network to predict the pores of SEM images in the whole cross-sectional image and obtain quantitative porosity analysis. Our findings will guide the SEM microscopy data collection efficiently, provide a mechanistic understanding of the U-10Zr fuel system and bridge the gap between advanced characterization to fuel system design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-compression implosions based on high density carbon ablator using modified drive and capsule dopant profiles

Laser-driven inertial fusion experiments have, for the first time, achieved a target gain greater than unity in a laboratory setting [Abu-Shawareb et al., Phys. Rev. Lett. 132, 065102 (2024)]. Despite this breakthrough, the burn-up fraction remains limited to about one-fourth of ideal estimates due to insufficient areal density, highlighting the potential for greater gains through enhanced compression. In our previous work, we demonstrated record-high compression of stagnated fuel in indirectly driven implosions using high-density carbon ablators. This was achieved by combining a continuous ramped pulse drive with a modified ablator dopant profile, which reduced mixing at the fuel–ablator interface and improved stability [Tommasini et al., Phys. Rev. Res. 5, L042034 (2023)]. Based on this foundation, the study presented here investigates the limits of compression achievable by combining the continuous ramped pulse drive with different dopant profiles to further minimize unstable interfaces and gradient discontinuities, thereby reducing fuel–ablator mixing. Our results demonstrate that the continuous ramped pulse consistently outperforms designs based on 3-shock drive pulses across all ablator profiles studied, with compression showing only a relatively modest dependence on dopant configurations that reduce the number of interfaces or eliminate discontinuities in the dopant gradient profile. Sub-scale experiments using the continuous ramped pulse achieved compression levels exceeding those of full-scale “HyE” implosions [Kritcher et al., Phys. Plasmas 28, 072706 (2021)] at similar adiabat, anticipating significant performance gains with increased scale, as supported by models and simulations. These findings underscore the critical role of the continuous ramped pulse in reducing mix and achieving improved compression. They also provide a foundation for future large-scale experiments to test the continuous ramped pulse design on deuterium–tritium fuel in the burn-wave propagation regime, leveraging the most effective combinations of continuous ramped pulse and dopant profiles identified in this study.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effects of Mineral Impurities and Heat on Uranium(VI) Sorption onto Bentonite (Final Report)

Most nuclear waste disposal options include compacted bentonite, consisting of montmorillonite clay, as part of a barrier system to minimize contaminant mobility. Uranium (U) is the primary element in spent nuclear fuel, and from an environmental perspective, a potential contaminant of water resources. Furthermore, uranium may control nuclear fuel degradation rates and the consequent release of other radioactive contaminants based on its diffusive transport away from waste canisters. Uranium sorption onto clay and other mineral surfaces is expected to limit U(VI) mobility in these systems. However, at this point a prediction of U(VI) sorption and transport behavior in performance assessment (PA) models is complicated by a series of factors, such as: (1) the presence of various U(VI) solution species with different charges and sorption characteristics; (2) the complex microstructure of montmorillonite clay resulting in two types of clay porosities and multiple sorption sites; (3) the largely unknown effects of bentonite mineral impurities on pore water chemistry, U(VI) sorption and diffusion behavior; and (4) the potential impacts of heat, generated by the decay of spent fuel, on mineralogical and microstructural transformations, and any subsequent effects on radionuclide sorption and mobility. In this project, we investigated the effects of calcite impurities on U(VI) sorption and diffusion onto montmorillonite before and after mineral exposure to heat. Overall, our main goals were to: 1. Gain a mechanistic understanding of the effects of calcite impurities on U(VI) sorption and diffusion in montmorillonite/bentonite at variable chemical conditions, and before and after mineral exposure to heat; and to 2. Work towards the development of new surface complexation and diffusion models to predict U(VI) sorption and mobility in montmorillonite/bentonite while accounting for the impacts of calcite impurities and heat. In order to achieve these goals, we pursued the following research objectives and tasks: 1. Characterize the effects of calcite impurities on U(VI) sorption onto Na-montmorillonite, and evaluate if and how these effects change due to solids’ exposure to heat (Task 1). 2. Characterize U(VI) surface speciation in solid samples from Task 1, with a particular focus on U(VI) precipitates and co-precipitates (Task 2). 3. Test the relevance of observed changes in U(VI) sorption characteristics for U(VI) diffusive transport behavior in bentonite barriers (Task 3). 4. Evaluate the exclusion of anionic U(VI) solution complexes from clay nanopores (Task 4). 5. Building on Tasks 1-4, start the development of new surface complexation and reactive transport models that can simulate and predict U(VI) sorption and diffusion in complex bentonite systems (Task 5). A detailed description of all tasks, and their specific results and conclusions is provided in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

STAT7 v1.2 User Guide: The STAT7 Code for Statistical Propagation of Uncertainties in Steady-State Thermal Hydraulics Analysis of Plate-Fueled Reactors

The STAT7 software was developed to perform steady-state, single-phase thermal hydraulics analysis of plate-fueled reactors based on statistical propagation of uncertainties. Application of the software is for non-power research and test reactors, including conversion to low-enriched uranium fuel of U.S. High-Performance Research Reactors such as Massachusetts Institute of Technology Research Reactor. Since it can be necessary to repeat analysis during fuel reloading, STAT7 accommodates flexibility in analyzing many realistic aspects of reactor fuel management. STAT7 uses a Monte Carlo approach to model uncertainty in common fuel fabrication parameters and other key reactor operating parameters required for thermal hydraulics analyses of research and test reactors. These safety calculations are ultimately intended to protect against high fuel plate temperatures due to critical heat flux, or onset of flow instability. STAT7 supports water properties based on the IAPWS-IF97 functions (The International Association for the Properties of Water and Steam Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam) in addition to the fit functions. STAT7 predicts axial profiles of fuel, cladding, and coolant temperature along a lateral stripe that runs the full length of the fuel plate from the bottom to the top. STAT7 can simultaneously analyze all of the axial nodes of all of the fuel plates and all of the coolant channels for one latera stripe of a fuel element. Power splits are calculated for each axial node of each plate to determine how much of the power goes out each face of the plate. By running STAT7 multiple times, full core analysis can be performed by analyzing the margin to onset of nucleate boiling and onset of flow instability for each axial node of each stripe of each plate of each fuel element in the core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Microreactor Core Transportation Cask Model Description for Criticality Safety Validation Basis Assessment (Rev. 2)

Criticality safety analyses are completed on transportation casks used for microreactor whole core shipment to provide examples of models and analyses to industry, regulators, and nuclear community at large to be used in verification and validation analyses of similar applications. The microreactors considered are based on a Gas-Cooled Microreactor (GCMR) and a Heat-Pipe Microreactor (HPMR), both utilize HALEU fuel in the form of TRISO particles and various other design options considered in industry microreactor designs. Variant design options of GCMR and HPMR were also investigated to provide a wider application range for each technology. Criticality safety analyses for the GCMR and HPMR packages were performed using the CSAS6 sequence of SCALE 6.3.2 with the ENDF/B-VII.1-based continuous energy neutron libraries. Different scenarios were investigated, including normal operation and water flooded conditions to represent nominal and hypothetical accident scenarios. Sensitivity and similarity analyses are also performed using the TSUNAMI sequence of SCALE 6.3.2, and the similarity analysis uses all the experiments from the ICSBEP Handbook with High Enriched Uranium (HEU), Intermediate and mixed Enriched Uranium (IEU) and Low Enriched Uranium (LEU) systems. Many ICSBEP experiments were found marginally similar, with similarity index (ck) values greater than 0.8, to the GCMR and HPMR cask models, especially in flooded conditions that may be more constraining due to reduced reactivity margins. Some experiments using TRISO fuel particles and graphite moderator, including the recent THETA and Deimos experiments from LANL, together with some IRPhEP experiments, were also used for the similarity analyses. These TRISO-fueled and graphite moderated experiments behaved similarly to the GCMR models, with maximum ck value greater than 0.9, but they are less similar to the HPMR models. This observation indicates that additional critical experiments might be needed to further validate the criticality safety models, especially for heat-pipe based microreactor transport packages and for non-flooded transportation configurations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Assess and Benchmark Magneto-Inertial Fusion (MIF) Scaling. Final Technical Report for the SNL/Rochester ALPHA Follow-on Project

This project was a follow-on to the Sandia National Laboratories (SNL) and the Laboratory for Laser Energetics (LLE) ARPA-E ALPHA project entitled “Demonstrating Fuel Magnetization and Laser Heating Tools for Low-Cost Fusion Energy”. The primary purpose of this follow-on project was to obtain additional data at the OMEGA facility to help better understand how MagLIF, a platform that has already demonstrated the scientific viability of magneto-inertial fusion, scales across a factor of 1000 in driver energy. A secondary aspect of this project was to extend simulations and analysis at SNL to cover a wider magneto-inertial fusion (MIF) parameter space and test scaling of those models across this wide range of input energies and conditions of the target. This work was successful in improving understanding of how key physics elements of MIF scales and improves confidence in setting requirements for fusion gain with larger drivers. The OMEGA experiments at the smaller scale verified the hypothesis that preheating the fuel plays a significant role in introducing wall contaminants that mix into the fuel and significantly degrade fusion performance. This contamination not only impacts target performance but the optimal input conditions for the target. However, analysis at the Z-scale showed that target performance at high preheat levels is limited by the Nernst effect, which advects magnetic flux from the hot spot, reducing magnetic insulation and consequently reduces the temperature of the fuel. The combination of MagLIF experiments at the disparate scales of OMEGA and Z along with a multiscale 3D simulation analysis has led to new insight into the physical mechanisms responsible for limiting target performance and provides important benchmarks to assess target scaling more generally for MIF schemes. Finally, in addition to the MagLIF related work, a semi-analytic model of liner driven Field Reversed Configuration (FRC) was developed that predicts the fusion gain for such systems. This model was also validated with 2D radiation magneto-hydrodynamic simulations and predicts that fusion gains of near unity could be driven by the Z machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Transformational Solid Oxide Fuel Cell (SOFC) Technology

This project was conducted under the Co-operative Agreement No. DE-FE0027584 with the US Department Energy to developed advanced Solid Oxide Fuel Cell (SOFC) Technologies. The overall objective of this project was to advance SOFC technology at the cell and stack level to enhance cell robustness and durability, increase performance, and reduce balance-of-plant (BOP) requirements. By reducing system complexity combined with the increases in power density and efficiency, the ultimate goal of the project was to increased reliability and to reduce capital and operating costs of installed systems. The project was focused on pathways that will reduce the cost of the SOFC cell and stack, including the following areas: Robust, redox tolerant cell technology Lower cost cell manufacturing through advances in cell design, which will reduce the amount of material, energy and time used in the fabrication of SOFCs High performance, low temperature electrolyte based on improvement of established materials Innovative SOFC stack architecture which truly integrates Balance of Plant functionality into the stack level design Thermal management of the fuel cell stack for increased durability and expanded window of operation Novel stack design amenable for use in sub-MW to multi-MW-scale power plants and having low replacement cost The incorporation of balance-of-plant (BOP) equipment into the stack platform increased the economic viability of smaller scale systems. The project objectives were met by a multi-prong approach, including new cell design complemented with modifications to existing cell technology, as well as a new stack design incorporating components typically included in the BOP, such as heat exchangers, oxidizer, fuel reformers, and recycle systems. The project culminated with demonstration of a stack test validating the viability of the cell and stack improvements. A cost model was also developed to estimate costs for the advanced stack technology at high volume manufacturing levels. The net outcome of the project is SOFC cell and stack technology with costs significantly below current DOE targets without compromising and, in some cases, improving on the performance and degradation rate demonstrated with the current state-of-the-art stack design. The results of this project advanced the reliability, robustness, and endurance of low-cost SOFC technology that ultimately are ready to be deployed in coal power systems with greater than 60 percent efficiency (based on higher heating value of fuel) and the capability for ≥97% CO 2 capture at a cost-of-electricity that is approximately 40 percent below presently available Integrated Gasification Combined Cycle systems.

03 NATURAL GAS↗
DOE OSTI2023

Fuel Injection Dynamics and Composition Effects on RDE Performance

Rotating detonation engines (RDEs) provide a promising route to substantially increasing cycle efficiency in stationary gas turbines. Much of this increase relies on the ability to achieve consistent pressure gain within the combustor. In particular, the design of injectors that feed fuel and air into the detonation channel plays a crucial role. Such injectors have to ensure proper mixing of fuel and oxidizer, while minimizing backflow of detonation products into the feed plenums, and reduce susceptibility to the complex wave structures that exist within the combustor. From a practical perspective, such RDEs also need to operate with variable fuel composition. When fuel mixtures with components that possess vastly different oxidation pathways and time-scales are used, there could be additional losses through deflagrative burning instead of detonation-driven heat release. Such sensitivity to the complete flow path is akin to the physics of thermoacoustic instabilities in conventional gas turbines. In this sense, RDEs pose a unique research challenge: the performance of the device relies on the small-scale heat release process, which is highly dependent on the flow interactions within the full-scale system. As a result, canonical flow configurations, instrumented with detailed diagnostics or modeled using high-fidelity tools, but only focus on the small-scale processes will not contain the key system-level interactions. At the same time, macroscopic measurements and models that only capture system-level performance will not provide insight into the key sources of pressure losses. These couplings and sensitivities provide a formidable challenge to both experimental and simulation studies of the effects Thus, a joint experimental/computational program designed specifically to address these challenges was undertaken in this program. The focus of this program was on two key topics: a) the interaction between injector flow and the overall wave dynamics within the combustor, and b) the deflagration/detonation structure in multi-component fuels that are of practical interest. Both topics involve interaction of small-scale heat release processes with the geometry-dependent wave structure. Studies focused on the study of full-scale RDE systems, based on a 6-inch conventional annular geometry. Experimentally RDEs were studied using a combination of diagnostics. A combination of optical diagnostics and aero-thermo-acoustic analysis based on a combination of spectral and mode decomposition analysis was used to identify the dynamics of the detonation wave and other secondary waves that exist in the system. These studies have helped the identification and investigation of injector and detonation dynamics arising from coupling, and how they affect RDE mixing, detonation structure, operability and performance. Performance of RDEs was investigated through thrust stand measurements, which was used to evaluate the effective pressure gain generated by the system through the concept of equivalent available pressure. Optical diagnostics were developed and implemented to investigate the distribution of heat release, across the detonation wave. Novel optical diagnostics of NIR imaging was also developed and applied to investigate the high temperature / high pressure distribution across the detonation wave. In order to complement the experiments, the computational tools were geared to simulate the full experimental setup. GPU-based acceleration of the models and computations were developed to enable rapid simulation of the full system. In addition, the use of adaptive mesh refinement, and unstructured grid formulation, enabled the investigation of realistic geometries studied in the laboratory. The simulations produced a wealth of detail on the structure of the detonation wave under different operating conditions. Emphasis was placed on quantifying mixture pre-burning and the impact on wave propagation and structure.

03 NATURAL GAS↗
DOE OSTI2025

Preliminary Kinetic Analysis of Non-Equilibrium Plasma- Assisted Methanol Pyrolysis and Oxidation Experiments

Efforts to enhance power generation efficiency and reduce emissions have driven interest in novel combustion techniques, including non-equilibrium plasma (NEP) ignitors. NEP ignitors show promise in improving energy conversion efficiency, fuel reforming, emission control, and lean-flammability limits. However, their adoption is hindered by a limited understanding of the interplay between plasma-enhanced combustion and thermal chemistry, particularly for complex fuels under engine-relevant conditions. Developing experimentally validated kinetic mechanisms is therefore critical. Additionally, the increasing interest in renewable biofuels like ethanol and methanol, coupled with the desirable qualities of NEP ignitors, presents a compelling opportunity for study. Therefore, this work acts as an extension of a previous work (Bopaiah et al., 2023) pertaining to the experimental results of NEP-assisted methanol pyrolysis and oxidation. Experiments were performed with a custom-built plasma flow reactor at 0.5 atm and temperatures from 523-1203 K. All reactive mixtures are extremely diluted to minimize exothermicity due to reactivity, allowing isothermal assumptions and the isolation of plasma chemistry from thermal chemistry. A dielectric barrier discharge plasma, at 14 kV and 15 ns full-width half maximum, was applied to the reactive mixture at varying frequencies to maintain the number of pulses with increasing temperature. Steady-state product speciation was performed downstream of the reactor with ex-situ GC/MS diagnostics. The attained experimental results were examined through in-depth analysis performed by means of an in-development plasma-coupled kinetic mechanism. As discussed in the previous work, the plasma significantly accelerates methanol pyrolysis, increasing stable intermediate production, including oxygenated and nitrile species. Plasma-assisted oxidation shows even faster fuel consumption compared to pyrolysis and a 200 K ignition shift compared to thermal oxidation. For plasma-assisted pyrolysis, the model demonstrates that accelerated fuel consumption stems from dissociative quenching of excited N2 states with fuel and H2, generating H radicals that react to rapidly form CH3 and CH2OH radicals. At low temperatures, these radicals recombine to produce oxygenates, while CH3 drives nitrile and hydrocarbon formation at higher temperatures. While the model captures pyrolysis trends well, discrepancies in methane, ethylene, and ethanol predictions are present. Similarly, the model faces challenges in accurately representing plasma-assisted oxidation, predicting a much steeper fuel gradient and ignition 100 K earlier than the experiment. While a similar scheme to pyrolysis is nested in the reaction pathway, the enhancement of the O and H radical fluxes and their initiation of the OH and HO2 radical pools dominate fuel and intermediate oxidation. The overestimation of these processes is shown to be responsible for the divergence of model from experiment. While the modelling predictions of this preliminary mechanism are not perfect, they serve as a valuable starting point. Primarily, they elicited new reaction pathways that are not otherwise possible in thermal chemistry induced reaction kinetics. The results also provide a basis for the future work that should be performed. For example, theoretical and experimental studies on excited nitrogen species and fuel/fuel radical interactions, quantification of the NOx production, and the kinetics behind the slow ignition observed in oxidation should be emphasized.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Evaluation of Thermal Scattering Law for U 3 Si 2 Using Temperature-Dependent Phonon Density of States

The thermal scattering law for uranium silicide, a candidate material for high-density nuclear fuel, was evaluated from the temperature-dependent phonon density of states obtained using the quasi-harmonic approximation. For uranium silicide model systems of various volumes near the equilibrium volume, Hellmann-Feynman forces were calculated by performing ab initio lattice dynamics simulations based on density functional theory. Subsequently, the quasi-harmonic approximation was applied by interpolating the results of the harmonic approximation for each volume system. As a sensitivity test, the phonon density of states was calculated for the structures with temperature-dependent volumes at 298 K and 1000 K, obtained by the quasi-harmonic approximation, and the corresponding thermal neutron scattering cross section was evaluated. The temperature-dependent volume and heat capacity of uranium silicide obtained by the quasi-harmonic approximation showed reasonable agreement with experimental data while lattice thermal expansion showed deviation from experimental observations. Thermal scattering cross sections evaluated from 0 K and temperature-dependent phonon density of states exhibited differences of up to 4.1% at 1000 K. This study examines the impact of temperature on the thermal scattering law, employing ab initio lattice dynamics simulations through the quasi-harmonic approximation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

EVALUATION OF HOT CHANNEL FACTOR FOR SODIUM-COOLED FAST REACTORS WITH MULTI-PHYSICS TOOLKIT

The evaluation of hot channel factor (HCF) is of great significance to the quantification of safety margins for reactor designs. In this paper, HCFs for a sodium-cooled fast reactor (SFR) are evaluated with the Simulation-based High-efficiency Advanced Reactor Prototyping (SHARP) toolkit, which is developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign of DOE for multi-physics reactor performance and safety simulations. The high-fidelity neutronics and thermal hydraulics solvers PROTEUS and Nek5000 in the SHARP toolkit are coupled to perform the multi-physics simulations for HCF evaluation. The HCFs induced by cladding manufacturing tolerance, fissile content mal-distribution, wire orientation and uncertainties on the cladding, coolant, and fuel properties are evaluated for a reference core SFR design (AFR-100). The HCFs calculated with the SHARP toolkit are compared to legacy HCFs for similar reactor types. The comparison demonstrates the reduction or elimination of modeling uncertainties in the calculation of HCFs using high fidelity advanced modeling and simulation tools without the need of expensive experiments. Moreover, the reduction of the uncertainties on HCFs evaluation allows an increase in nominal parameters and safety margin, which in turn improves the economic competitiveness of the SFR.

Hot channel factor (HCF)↗