Physiochemical machine learning models predict operational lifetimes of CH 3 NH 3 PbI 3 perovskite solar cells
First machine learning predictions of perovskite solar cell service lifetimes.
Chemistry↗
SEARCH · Engineering Papers
Results for “fuel cell 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.
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Marcus–Hush–Chidsey kinetics at electrode–electrolyte interfaces
Electrochemical kinetics at electrode–electrolyte interfaces limit the performance of devices including fuel cells and batteries. While the importance of moving beyond Butler–Volmer kinetics and incorporating the effect of electronic density of states of the electrode has been recognized, a unified framework that incorporates these aspects directly into electrochemical performance models is still lacking. In this work, we explicitly account for the density functional theory-calculated density of states numerically in calculating electrochemical reaction rates for a variety of electrode–electrolyte interfaces. We first show the utility of this for two cases related to Li metal electrodeposition and stripping on a Li surface and a Cu surface (anode-free configuration). The deviation in reaction rates is minor for cases with flat densities of states such as Li, but is significant for Cu due to nondispersive d-bands creating large variation. Finally, we consider a semiconducting case of a solid-electrolyte interphase consisting of LiF and Li2CO3 and note the importance of the Fermi level at the interface pinned by the redox reaction occurring there. We identify the asymmetry in reaction rates as a function of discharge/charge naturally within this approach.
Kurchin, Rachel (ORCID:0000000221474809)↗
Nonequilibrium Physics of Multiphase Flow in Porous Media: Wettability and Disorder
Carbon capture and geologic storage, dissociation of methane hydrates in permafrost, enhanced oil recovery, and water dropout in low-temperature fuel cells, all have something in common: two or more fluids flow simultaneously through a porous medium; and the displacement of one fluid by another is often unstable (either due to gravity or viscous forces). Yet, our ability to model multiphase flow in porous media has remained a challenge. The traditional equations are unable to predict, explain, or even reproduce, the formation of the complex patterns observed in experiments. The overarching goal of the project is to develop new physical understanding of the role of wettability and disorder in multiphase flow through permeable media, and to develop new mathematical and computational models at the pore scale and at the continuum scale.
58 GEOSCIENCES↗
ROADRUNNER MiniFuel Experiment: Irradiation Target Design and Sample Characterization
High-density uranium nitride (UN) is a fuel candidate for several advanced nuclear reactor designs currently under development. Because there are limited UN performance data relative to fuel fabrication impurity and density variation, an irradiation campaign has been developed as part of a collaborative effort among the University of Texas at San Antonio (UTSA), Westinghouse Electric Company, Oak Ridge National Laboratory (ORNL), and Los Alamos National Laboratory (LANL) under the Nuclear Science User Facilities program. This project, entitled ROADRUNNER, or Research On ADvancing the peRformance of UraNium Nitrides in Extreme enviRonments, aimsto support UN fuel qualification for advanced reactors by investigating the impact of density and impurity variations on UN performance as a function of irradiation temperature and burnup. The MiniFuel experiment vehicle developed by ORNL, which leverages the High Flux Isotope Reactor, was selected to perform this accelerated separate-effects irradiation testing. The experiment test matrix consists of six MiniFuel targets containing miniature UN fuel disks, and targets three distinct burnup levels (37.5, 60, and 75 MWd/kg U) and three distinct temperatures (600, 900, and 1200°C). Neutronics and thermal analyses were performed to determine the experimental parameters needed to meet the desired irradiation conditions and to predict the experiment components temperatures. UN pellets were fabricated at LANL with tightly controlled parameters to produce specimens with three distinct densities and three levels of carbon content. The pellets were then thinned down by UTSA to the experiment-required thickness. The pre-characterization of the specimens includes density measurements, carbon and oxygen contents, microstructure analysis, and x-ray computed tomography. The selected specimens will be assembled into the MiniFuel experiment, and the first ROADRUNNER MiniFuel targets are intended for HFIR insertion during the Fall of 2024. After irradiation, the targets will be shipped to ORNL’s hot cell facility for disassembly. The post-irradiation examination on the fuel specimens includes fission gas release measurements, visual inspection, fuel swelling measurements, gamma spectroscopy, and microstructure analysis. The data collected post-irradiation will be used to develop fuel performance models.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
H2NEW: Hydrogen (H2) from Next-Generation Electrolyzers of Water LTE Task 3c: System and Technoeconomic Analysis
This presentation summarizes the initial work on low-temperature electolyzer system modeling and technoeconomic analysis for the annual merit review.
39 EE - Hydrogen and Fuel Cell Technologies (EE-3F↗
A New Simultaneous Membrane Thickness and Catalyst Loading Measurement for Fuel Cell Proton-Exchange Assemblies by $\mathrm{IR}$ Transmission
Here, we present a study of mid-infrared (mid-IR) transmission through typical proton-exchange fuel cell and water electrolyzer catalyst-coated membrane materials, and the determination of membrane layer thickness, and catalyst layer loading, from the power of the transmitted beam. Measured membrane thicknesses lay in the range of 25-125 um, and catalyst areal loadings range from 0.05 to 0.35 mg/cm 2 . We show that the transmission spectrum correlated to membrane thickness and catalyst loading values separately, and also used a mathematical model to calculate both quantities simultaneously, from a single measurement of transmission. Measurements were carried out using a Fourier-transform infrared (FTIR) spectrometer, in specular transmission mode, in the wavelength range of 3-13 um (3333-770 cm -1 ). We discuss the potential application of this method to the development of roll-to-roll manufacturing full-area-scanning quality inspection of catalyst-coated membrane (CCM) materials.
30 DIRECT ENERGY CONVERSION↗
Stress evolution and creep deformation in solid-oxide electrolysis cell systems – Dynamic modeling and multi-objective optimization to maximize stack life and efficiency
Here, this study develops a thermal stress model of solid-oxide electrolysis cells (SOECs) including a model for creep strain and failure probability that is integrated with a dynamic plant-wide model of a hydrogen production process. Uncertainties in key material properties of the cell are quantified to assess their impact on stress profile variability. The oxygen electrode is found to have about 10 times higher failure probability compared to the fuel electrode. The study shows that if the stack operation is not optimized, cycling operation would lead to stress build-up eventually leading to catastrophic failure. A dynamic optimization problem is set up for obtaining the optimal operational profile considering a variable hydrogen production rate. Due to the tradeoff between the efficiency and stress build-up, the dynamic optimization problem is multi-objective. It is observed that the optimizer can considerably reduce the stress build-up (i.e., can increase the stack life) albeit at the cost of a lower efficiency thus exhibiting strong tradeoffs between capital and operating costs. For example, if the stack would be replaced in 0.5 yr, specific energy requirement would be 48.5 kWh/kg H 2 while for a stack replacement time of about 6 yr, the specific energy requirement rises by about 4.2 %.
SOEC↗
Estimated performance and future potential of solar dynamic and photovoltaic power systems for selected LEO and HEO missions
Solar Photo Voltaic (PV) and thermal dynamic power systems for application to selected Low Earth Orbit (LEO) and High Eccentric Orbit (Energy) (HEO) missions are characterized in the regime 7 to 35 kWe. Input parameters to the characterization are varied corresponding to anticipated introduction of improved or new technologies. Comparative assessment is made between the two power system types utilizing newly emerging technologies in cells and arrays, energy storage, optical surfaces, heat engines, thermal energy storage, and thermal management. The assessment is made to common ground rules and assumptions. The four missions (space station, sun-synchronous, Van Allen belt and GEO) are representative of the anticipated range of multi-kWe earth orbit missions. System characterizations include all required subsystems, including power conditioning, cabling, structure, to deliver electrical power to the user. Performance is estimated on the basis of three different levels of component technology: (1) state-of-art, (2) near-term, and (3) advanced technologies. These range from planar array silicon/IPV nickel hydrogen batteries and Brayton systems at 1000 K to thin film GaAs with high energy density secondary batteries or regenerative fuel cells and 1300 K Stirling systems with ultra-lightweight concentrators and radiators. The system estimates include design margin for performance degradations from the known environmental mechanisms (micrometeoroids and space debris, atomic oxygen, electron and proton flux) which are modeled and applied depending on the mission. The results give expected performance, mass and drag of multi-kWe earth orbiting solar power systems and show how overall system figures of merit will improve as new component technologies are incorporated.
Bents, David J.↗
Identify and Assess Technical Challenges in Safeguards Measurements of Spent Advanced Reactor Fuels
Advanced reactor (AR) designs use various nuclear fuel types that can be significantly different than conventional light-water reactor (LWR) fuels, including differences in sizes, compositions, and chemical forms (e.g., oxide, carbide, metal). Nearly all the proposed AR fuels use high-assay low-enriched uranium (HALEU), which will have higher enrichments (5–20 wt% 235 U) than LWR fuels (currently limited to <5 wt% 235 U). In advance of the wide use of these new fuel types around the world, international safeguards organizations such as the International Atomic Energy Agency (IAEA]) are working with some of the AR vendors to formulate safeguards approaches for these AR fuel cycles. As part of the overall safeguards approach, it is important to identify the potential technical challenges in performing safeguards verification measurements of these AR fuels (both fresh and spent fuels) in advance of the widespread adoption of these new fuel types, because new safeguards technologies can take several years to develop, test, and approve for use. This report documents work performed in fiscal year 2024 based on modeling and simulation to assess the performance of the existing safeguards measurement technologies for irradiated or spent AR fuel elements or items. This work is a continuation of the work performed in fiscal year 2023 that focused on fresh AR fuels. Spent AR fuels have a distinct difference from their LWR counterparts: unlike the spent LWR fuels typically stored in a water-filled pool, some spent AR fuels—such as tristructural-isotropic (TRISO)-based fuels—will most likely be stored in air-filled hot cells. Because most safeguards measurements on spent fuel performed to date have been conducted under water, the air-filled hot cell environment could present unique challenges to safeguards measurements. Fork detector (FDET) and Cerenkov viewing device (CVD) systems have been the two primary instruments used by the IAEA for several decades to measure spent LWR fuel assemblies stored in pools for safeguards verification purposes. Because the lower refractive index of air causes Cerenkov light to be of lower intensity in air than in water, existing CVDs are likely unable to perform safeguards verification measurements for spent fuel stored in an air-filled hot cell, as is the case for the TRISO-based spent fuel elements (e.g., pebbles, graphite fuel blocks). Unlike FDET measurements, CVD measurements do not require fuel be moved, so they are a simpler and faster to take than FDET measurements. The inability to perform CVD measurements on the TRISO-based AR fuel types presents a major technical challenge in the effort to use existing technology to perform safeguards measurements on spent AR fuels. This study was mainly conducted through the modeling and simulation of an FDET or an FDET-like system on five spent AR fuel types, including one metallic fuel type and four TRISO-based fuel types in both pebble and graphite block forms in their respective storage configurations and environments. Because the various AR fuel types have significantly different dimensions, FDET systems must be adapted to accommodate them. Partial defect tests were also simulated in this study to assess the FDET’s ability to detect potential fuel diversions. The FDET measures the fuel’s total passive neutron and gamma emissions. The simulated FDET results from spent AR fuel items are compared against results from a typical spent pressurized water reactor (PWR) assembly. High-purity germanium (HPGe) gamma detector measurements were also simulated for the spent AR fuel types and the PWR assembly because the signature photopeaks have been used in LWR safeguards verifications, although HPGe is usually not used to detect diversions because of the fuel’s self-attenuation effects on those photopeaks. The results indicate that these detectors have significant challenges in performing safeguards measurements of the spent AR fuel items, including incompatibilities between AR fuel items and existing FDETs, lower neutron count rates, lower sensitivities to fuel diversions in certain AR fuel items, and significantly higher interference from a neighboring fuel item when the measurement is performed in air. These results suggest that an alternative technology or significant and timely technology development is needed to perform adequate safeguards measurements of some of these AR fuel items.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Particle-based modelling of axisymmetric tandem mirror devices
In this work, we describe the use of a 1D-2V quasi-neutral hybrid electrostatic PIC with Monte-Carlo Coulomb collisions and non-uniform magnetic field to model the parallel transport and confinement in an axisymmetric tandem mirror device. End-plugs, based on simple-mirrors, are positioned at each end of the device and fueled with neutral beams (25 and 100 keV) to produce a sloshing ion population and increase the density of the end-plugs relative to the central cell. Results show the formation of a potential difference barrier between the central cell and the end-plugs. This potential confines a large fraction of the low energy thermal ions in the central cell which would otherwise be lost in a simple mirror, demonstrating the advantage of the beam-driven tandem mirror configuration relative to simple mirrors. In addition, we explore the effect of end-plug electron temperature on the confinement time of the device and compare it with theoretical estimates. Finally, we discuss the limitations of the code in its present form and describe the next logical steps to improve its predictive capability such as a fully nonlinear Fokker–Planck collision operator, multiply nested flux surface solutions and modeling the exhaust region up to the wall.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Fuel cell environmental life cycle assessment : a progress report
Energy generation using fuel cells offers the possibility of high conversion efficiency and reduced pollution. Thus, in the futue, conventional methods of energy generation using coalfired power plants, natural gas turbines and internal combustion engines can potentially be replaced by fuel cells. The United States, Japan and several countries in Europe are currently developing fuel cells for transportation, distributed energy generation and portable electronics applications. On a system basis, the efficiency of chemical to electrical energy conversion in fuel cells can be as high as 45%. Also, because of the lower operating temperatures compared to turbines and internal combustion engines, emissions such as carbon monoxide and nitrogen oxides are extremely small. An assessment of the environmental impact of fuel cells over the entire lifecycle is needed to determine the specific benefits in various application scenarios. Such a comparative pollutants assessment must include a "cradle to grave" approach encompassing fuel production, fuel transportation, materials/manufacturing processes, waste management, and recycling. A comparative pollutant model would be a useful tool for industry and government in estimating energy savings and environmental credits, and providing a holistic understanding on regulatory needs. Another important benefit would be the ability to make appropriate comparisons with competitive energy generation technologies such as hybrids, turbines, and internal combustion engines, and to set up realistic targets. Also, exercising the model will assist in the initial screening for potential hot spots and showstoppers and focus on the right component technologies design for manufacturing, designs for input substitution and waste minimization, and prevent any unforeseen burdens.
Narayanan, S. R.↗
Operational optimization for multi-functional charging station with electric and hydrogen-powered vehicles
The rapid adoption of electric vehicles (EVs) and hydrogen fuel cell vehicles (HFCVs), combined with global efforts to reduce carbon emissions, has accelerated the development of EV charging and hydrogen refueling stations. In response to this demand, this paper introduces the concept of Multi-Functional Charging Station (MFCS) that integrates power generation, EV charging, battery swapping, and hydrogen refueling. A comprehensive operational model is developed for the MFCS that couples electricity and hydrogen conversion and storage technologies to enhance infrastructure utilization and improve overall system efficiency. The model also considers multiple revenue streams, including participation in energy and ancillary markets. To validate the effectiveness of the proposed model and evaluate its performance, a series of numerical experiments are conducted with different charger numbers, different electricity purchase limits, and different charger allocations. Numerical results demonstrate that shared charger configurations can lead to 8.11 % improvement in operational profit by improving resource utilization and reducing the number of depleted batteries at the end of operations compared to allocated charger setups. By varying the number of chargers, sensitivity analysis identifies diminishing marginal returns beyond about 45 chargers, suggesting it as an optimal sizing point under current settings. The integration of electricity and hydrogen conversion is also explored under scenarios with limited external electricity purchases. In conclusion, these findings indicate that optimizing charger allocation and energy management can significantly enhance station productivity and profitability, ultimately supporting the broader adoption of electrified and hydrogen-based transportation solutions.
Charging station↗
Predicting Particle-Size Distributions in Fuel-Cell Inks
Prediction of the catalyst-activated carbon particle sizes of fuel-cell inks remains a critical challenge in enhancing the performance and durability of fuel cells. The performance and structural integrity of the catalyst layers in the cell depend not only on the properties of the ionomer, but also on the carbon supports that host the catalyst. To investigate how these carbon aggregate structures form, we present a model that calculates the cooperative size distributions of ionomer and carbon aggregates in various water/alcohol mixtures and compares those results to available experimental data. Aggregation of both the suspended ionomers and the carbon particles is interwoven as the carbon aggregation depends heavily on the ionic strength of its environment, namely protons dissociating from the ionomer’s sulfonic-acid-group side chains. We demonstrate that the surrounding mixed solvent as well as Nafion TM binder concentration strongly influence the degree of aggregation for carbon particles. The validated model provides a framework for exploring aggregation under a wide range of conditions for various electrochemical-technology inks.
Srivastav, Harsh [University of California, Berkel↗
Design of a regenerative fuel cell system for Space Station
The NASA Space Station will employ alkaline regenerative fuel cells (RFCs) as its sole electrochemical energy storage system, in virtue of demonstrated technology readiness and a high degree of system-level design flexibility. NASA Johnson and NASA Lewis are currently engaged in the development of a 10-kW alkaline engineering model system, for 1987 delivery, which will encompass a fully autonomous 120-V system with 55 percent overall electrical efficiency and a 20,000-hr service life.
Hoberecht, M. A.↗
High temperature electrolyzer/fuel cell power cycle: Preliminary design considerations
A model of a high temperature electrolyzer/fuel cell, hydrogen/oxygen, thermally regenerative power cycle is developed and used to simulate system performance for varying system parameters. Initial estimates of system efficiency, weight, and volume are provided for a one KWe module assuming specific electrolyzer and fuel cell characteristics, both current and future. Specific interest is placed on examining the system responses to changes in device voltage versus current density operating curves, and the associated optimum operating ranges. The performance of a solar-powered, space based system in low earth orbit is examined in terms of the light-dark periods requiring storage. The storage design tradeoffs between thermal energy, electrical energy, and hydrogen/oxygen mass storage are examined. The current technology module is based on the 1000 C solid oxide electrolyzer cell and the alkaline fuel cell. The Future Technology system examines benefits involved with developing a 1800K electrolyzer operating with an advanced fuel cell.
Morehouse, Jeffrey H.↗
Aqueous ion partitioning in Nafion: Applicability of Manning's counter-ion condensation theory
Nafion is a well-studied polymer of significant interest as a fuel cell membrane due to rapid transport of protons, which is often ascribed, at least in part, to its phase-separated morphology. The literature detailing ion sorption and transport in Nafion diverges considerably from that of water purification membranes, with contrasting analyses and models. To help bridge these gaps and facilitate comparisons of membranes with various structures, this study presents measurements of ion activity coefficients and sorption in Nafion 117 equilibrated with aqueous solutions of NaCl, MgCl 2 , and Na 2 SO 4 , which are relevant to water purification. The experimental data are compared to a theoretical framework based on Manning's counter-ion condensation theory and Donnan theory. Good agreement between the model and data is observed for NaCl and MgCl 2 , using no adjustable parameters. However, the model significantly underpredicts Na 2 SO 4 solubility, which is attributed to ion pairing effects. Furthermore, the results highlight the general applicability of counter-ion condensation theory to highly charged polymers, including those exhibiting nanoscale ordering, while revealing fundamental limitations related to ion pairing.
36 MATERIALS SCIENCE↗
Full-Loop Simulation of the Combustion of Biomass in a Circulating Fluidized Bed Combustor
Interest in circulating fluidized bed (CFB) boilers as a power generation technology has skyrocketed in recent years because of several advantages this technology offers over conventional boilers, such as increased gas-solid mixing, which results in higher combustion efficiency, and the ability to use lower rank fuels. CFB combustors are operated at lower temperatures than conventional thermal power generation combustors, thus reducing NO x emissions, while SO 2 emissions can be conveniently controlled through the addition of Ca-based sulfur sorbents within the combustor. This report summarizes the development of a comprehensive computational fluid dynamics (CFD) model for biomass combustion in a 50 kW th CFB combustor employing the multiphase particle-in-cell (PIC) approach in the open-source Multiphase Flow with Interphase eXchanges (MFiX) Software Suite at the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL). The experimental combustor was designed, built, and operated at CanmetENERGY, Natural Resources Canada in Ottawa, Canada. This work is the culmination of a multi-year collaboration between NETL and CanmetENERGY. The hydrodynamics in the full loop are validated against cold-flow experiments conducted at CanmetENERGY. To mimic the dense packing in the standpipe in the absence of a collisional model in the MFiX-PIC approach, the ram valve in the return leg is partially closed to obstruct the flow. A combustion reaction scheme was developed that considers the volatiles released by the fuel as a lumped species that fully converts to CO 2 and H 2 O. The so-called enhanced simplified combustion scheme produces an excellent match with experimental data in terms of the species concentrations of CO 2 and O 2 at the outlet and the freeboard, demonstrating the utility of the comprehensive model for a range of flow conditions and operating temperatures. Furthermore, the model can be readily adapted to simulate combustion of a variety of biomass fuels as well as co-fired systems under air and oxy-fuel conditions.
09 BIOMASS FUELS↗
Integrated Hydrogen Energy System Testing/Validation: Cooperative Research and Development Final Report, CRADA Number CRD-21-18272
Through the ARIES platform, this proposed project aims to bridge a gap and utilize the power hardware-in-the-loop (PHIL) and controller hardware-in-the-loop (CHIL) experiments and create open-source interconnection and interoperability information that can aid in faster and cheaper installation and operation of grid forming fuel cell inverters.
08 HYDROGEN↗