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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 721 records · Page 40

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DOE OSTI2023

Computational analysis of metal–metal bonded dimetal tetrabenzoate redox potentials in the context of ammonia oxidation electrocatalysis

Metal–metal bonded complexes are promising candidates for catalyzing redox transformations. Of particular interest is the oxidation of ammonia to dinitrogen, an important half reaction for the potential utilization of ammonia as a fuel or hydrogen carrier. This work computationally explores 30 different metal–metal bonded dimers (5 different metal centers and 6 different benzoate ligand derivatives) to explore the tunability of the redox potential when ammonia is bound to the complexes as an axial ligand, modeling the first step in ammonia oxidation electrocatalysis. We calculate the redox potentials of these compounds, making reference to experimental data when appropriate, identifying two degrees of tunability: a coarse adjustment, changing the metal center, allows for a wide range of redox potentials to be accessed (from +1.0 to –2.0 V vs. ferrocene/ferrocenium in acetonitrile solution) and a fine adjustment, the para-substituent of the benzoate derivative, which affects the redox potential in a smaller range based on the electron donating/withdrawing effects of the substituent. Ruthenium and osmium tetrabenzoate catalysts are prime candidates for next generation ammonia oxidation catalysts because their redox potentials fall within the direct ammonia fuel cell “viability zone” bracketed by the thermodynamic potentials of oxygen reduction (ORR) and nitrogen reduction (NRR). Rhodium tetrabenzoate species fall above the ORR potential, suggesting ammonia oxidation promoted by Rh 2 catalysts could instead be used to facilitate hydrogen production through coupling to hydrogen evolution at a cathode. The redox potentials of rhenium and iridium tetrabenzoate catalysts fall below the NRR potential suggesting that these compounds could be further investigated in the context of electrochemical ammonia synthesis. Each redox event studied involves electron transfer from the M–M δ* orbital regardless of choice of metal or benzoate ligand derivative; this leads us to believe that the chemical reactivity of the various studied compounds will be similar in the context of ammonia oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Verification of a Monte Carlo binary collision model for simulating elastic and inelastic collisions in particle-in-cell simulations

We present the development and verification of a Monte Carlo binary collision model for simulating elastic and inelastic collisions in particle-in-cell simulations. We apply the corrected binary collision model originally developed for charged-particles collisions to all considered scattering channels, including Coulomb collisions, elastic neutral–neutral and charged–neutral collisions, ionization, excitation, and fusion. The model's implementation is described and verified through a series of simulations, including charged- and neutral-particle thermal equilibration, slowing of electrons in warm solid-density aluminum, collisional damping of a Langmuir wave, helium gas breakdown in an applied electric field, and thermonuclear and beam–target fusion. Then, we demonstrate the model within simulations of hydrogen plasma formation in the Princeton Field-Reversed Configuration as well as of the burning of aneutronic fusion fuel p-11B. The latter includes measurement of the fusion power density in a low-density plasma and fusion production due to the stopping of a proton ignitor beam in a compressed boron target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Platinum Group Metals Global Economics Market Supply

Due to uncertainty in the transition away from internal combustion engines (and more importantly, the catalytic convertors these automobiles use), there is large uncertainty in the future of the PGM market. However, proton exchange membrane (PEM) electrolyzers could be a new demand application for PGMs. Therefore, a model was developed which utilizes the system dynamics approach to predict supply and prices for specific demand scenarios. Results indicated that the total PGM market value sees a decline in the late 2020s due to changing automotive application demand. Market decline was due to decreasing internal combustion engine (ICE) vehicle demand resulting in less PGMs supplied for automotive applications. Compounding market decline was an increase in secondary supply of PGMs as more ICE automotives reach their EOL pushing PGM prices down as secondary supply increases while demand simultaneously decreases. Following the market decline, an increase in market value in the early 2030s was observed due to deployment of hydrogen fuel cell technologies and subsequent increase in PGM demand

Kulkarni, Sameer (0000000227573592)↗

NASA NTRS2008

Fuel Cell Thermal Management Through Conductive Cooling Plates

An analysis was performed to evaluate the concept of utilizing conductive cooling plates to remove heat from a fuel cell stack, as opposed to a conventional internal cooling loop. The potential advantages of this type of cooling system are reduced stack complexity and weight and increased reliability through the reduction of the number of internal fluid seals. The conductive cooling plates would extract heat from the stack transferring it to an external coolant loop. The analysis was performed to determine the required thickness of these plates. The analysis was based on an energy balance between the thermal energy produced within the stack and the heat removal from the cooling plates. To accomplish the energy balance, the heat flow into and along the plates to the cooling fluid was modeled. Results were generated for various numbers of cells being cooled by a single cooling plate. The results provided cooling plate thickness, mass, and operating temperature of the plates. It was determined that utilizing high-conductivity pyrolitic graphite cooling plates can provide a specific cooling capacity (W/kg) equivalent to or potentially greater than a conventional internal cooling loop system.

Colozza, Anthony J.↗

DOE OSTI2022

Anion-exchange membranes with internal microchannels for water control in CO 2 electrolysis

Electrochemical reduction of carbon dioxide (CO 2 R) poses substantial promise to convert abundant feedstocks (water and CO 2 ) to value-added chemicals and fuels using solely renewable energy. However, recent membrane-electrode assembly (MEA) devices that have been demonstrated to achieve high rates of CO 2 R are limited by water management within the cell, due to both consumption of water by the CO 2 R reaction and electro-osmotic fluxes that transport water from the cathode to the anode. Additionally, crossover of potassium (K + ) ions poses concern at high current densities where saturation and precipitation of the salt ions can degrade cell performance. Herein, a device architecture incorporating an anion-exchange membrane (AEM) with internal water channels to mitigate MEA dehydration is proposed and demonstrated. A macroscale, two-dimensional continuum model is used to assess water fluxes and local water content within the modified MEA, as well as to determine the optimal channel geometry and composition. The modified AEMs are then fabricated and tested experimentally, demonstrating that the internal channels can both reduce K + cation crossover as well as improve AEM conductivity and therefore overall cell performance. This work demonstrates the promise of these materials, and operando water-management strategies in general, in handling some of the major hurdles in the development of MEA devices for CO 2 R.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Atomic layer deposition for surface area determination of solid oxide electrodes

Surface area measurements are important for characterizing porous solids, but commonly used methods such as Brunauer–Emmett–Teller (BET) gas adsorption and computed nanotomography are lacking for certain applications such as the development of solid oxide fuel cell electrodes, which often have absolute surface areas <1 m 2 and contain nanoscale features. Presented is a novel method for the surface area determination of samples with total measurable areas of 1–1000 cm 2 with a standard deviation ± 1 cm 2 , utilizing the atomic layer deposition (ALD) of Al 2 O 3 over microstructurally complex internal porosity. The volume of alumina is then quantified using plasma spectroscopy and converted to an area using the known ALD layer thickness. Under the modest ALD reactor soak times used (8.5 s), the precursor penetration depth is found to be ~50 μm, exceeding the requirement for uniformly coating SOFC functional layers. A model system, (La 0.8 Sr 0.2 ) 0.98 MnO 3–δ /Ce 0.9 Gd 0.1 O 1.95 (LSM/GDC) scaffolds of ~2.7 m 2 g –1 , was measured using the technique and compared against the BET method, and comparable results were obtained but with 1000 times less material needed. The technique is demonstrated for measurements in two example areas of active SOFC research: exsolved (Ni, Fe) nanoparticles on an Sr(Ti, Fe, Ni)O 3–δ electrode and PrO x catalyst nanoparticles infiltrated onto LSM/GDC scaffolds. Finally, the technique may be broadly useful wherever the accurate surface area determination of small absolute quantities of porous ceramic structures on the order of 0.1–50 m 2 g –1 is sought.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Improving Distribution System Operations Using Fleet Control of Electrolyzers

The proliferation of electrolyzers presents an opportunity for grid operators. Fast response times and the use of hydrogen as storage can be leveraged in a symbiotic way to support increasing penetration levels of photovoltaics (PV) in the distribution grid. This work presents the grid integration of an electrolyzer fleet and its control applications to minimize the impact of increasing solar PV penetration in the distribution network. The study involves a feeder model of a real utility circuit from a utility partner with an operational model of a fleet of electrolyzers. The operational improvements are quantified with performance metrics. The metrics show that the fleet control application of the electrolyzers can aid in reducing overvoltages, voltage fluctuations, and control device operations induced by intermittent solar generation. The locational dependence of electrolyzers are also discussed in terms of performance metrics.

39 EE - Hydrogen and Fuel Cell Technologies (EE-3F↗

NASA NTRS2013

NASA Tech Briefs, May 2013

Topics include: Test Waveform Applications for JPL STRS Operating Environment; Pneumatic Proboscis Heat-Flow Probe; Method to Measure Total Noise Temperature of a Wireless Receiver During Operation; Cursor Control Device Test Battery; Functional Near-Infrared Spectroscopy Signals Measure Neuronal Activity in the Cortex; ESD Test Apparatus for Soldering Irons; FPGA-Based X-Ray Detection and Measurement for an X-Ray Polarimeter; Sequential Probability Ratio Test for Spacecraft Collision Avoidance Maneuver Decisions; Silicon/Carbon Nanotube Photocathode for Splitting Water; Advanced Materials and Fabrication Techniques for the Orion Attitude Control Motor; Flight Hardware Packaging Design for Stringent EMC Radiated Emission Requirements; RF Reference Switch for Spaceflight Radiometer Calibration; An Offload NIC for NASA, NLR, and Grid Computing; Multi-Scale CNT-Based Reinforcing Polymer Matrix Composites for Lightweight Structures; Ceramic Adhesive and Methods for On-Orbit Repair of Re-Entry Vehicles; Self-Healing Nanocomposites for Reusable Composite Cryotanks; Pt-Ni and Pt-Co Catalyst Synthesis Route for Fuel Cell Applications; Aerogel-Based Multilayer Insulation with Micrometeoroid Protection; Manufacturing of Nanocomposite Carbon Fibers and Composite Cylinders; Optimized Radiator Geometries for Hot Lunar Thermal Environments; A Mission Concept: Re-Entry Hopper-Aero-Space-Craft System on-Mars (REARM-Mars); New Class of Flow Batteries for Terrestrial and Aerospace Energy Storage Applications; Reliability of CCGA 1152 and CCGA 1272 Interconnect Packages for Extreme Thermal Environments; Using a Blender to Assess the Microbial Density of Encapsulated Organisms; Mixed Integer Programming and Heuristic Scheduling for Space Communication; Video Altimeter and Obstruction Detector for an Aircraft; Control Software for Piezo Stepping Actuators; Galactic Cosmic Ray Event-Based Risk Model (GERM) Code; Sasquatch Footprint Tool; and Multi-User Space Link Extension (SLE) System.

Source record↗

DOE OSTI2022

In Situ EXAFS-Based Nanothermometry of Heterodimer Nanocrystals under Induction Heating

The ability to heat nanocrystalline materials through magnetic induction has been used in the fields of catalysis, biomedical sciences, and polymer degradation. However, the working temperature to which the inductively coupled material rises is still poorly understood. Herein, we use extended X-ray absorption fine structure spectroscopy in conjunction with thermal imaging to improve the understanding of heating in inductively coupled systems. After extraction of the Debye–Waller factor from the spectroscopy, we obtain the temperature of inductively heated nanocrystals from the correlated Debye model. We combine carbon-supported iron oxide nanocrystals as induction heating agents with platinum nanocrystals as thermal probes. By testing these nanocrystal species as both unattached nanocrystals and heterodimers, we report that nanostructured systems show a significant temperature difference of up to 73.60 °C when compared to their local support environment. Furthermore, this result has implications for inductively heated catalysis, magnetic hyperthermia for targeted cell death, and polymer synthesis.

09 BIOMASS FUELS↗

DOE OSTI2021

Density functional theory calculations of the thermodynamic and kinetic properties of point defects in β -U

Density functional theory (DFT) calculations of the thermodynamic and kinetic properties of point defects in the β phase of uranium are reported. Defect energies and entropies were calculated using 2 x 2 x 2 supercells and the Generalized Gradient Approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation potential. Due to computational cost, calculations of the vibrational properties governing entropies were performed by only displacing atoms within (roughly) the 3rd or 4th nearest neighbor shell of the defect, which implicitly assumes that atoms beyond this distance are unaffected by the defect. Migration barriers were estimated by nudged elastic band (NEB) calculations. The low symmetry of the β-U phase (the unit cell is tetragonal and contains 30 atoms) results in many point defect configurations and even more migration pathways. A connectivity map, starting from the most stable point defects, was developed in order to identify the rate-limiting step controlling the net diffusion rate in each crystallographic direction. The uranium self-diffusivity tensor was calculated by combining the defect formation energies, entropies, migration barriers and attempt frequencies. The fastest diffusion rate was determined to be a vacancy mechanism in the z crystallographic direction. The predicted uranium self-diffusivity for this mechanism agrees well with available experimental data. Finally, the diffusion mechanisms and rates identified in this study will inform fuel performance models of swelling and gas evolution.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Parametric reduced order models for graded lattice structures

Graded lattice structures, characterized by smoothly varying mechanical properties, hold significant promise for optimizing material distribution in advanced engineering applications. However, accurately modeling these structures poses substantial computational challenges due to the continuous geometric variations within their unit cells. Here, to address these challenges, this paper introduces a novel Efficient Reduced Order Model (EROM) that integrates the Matrix Discrete Empirical Interpolation Method (MDEIM) and Discrete Empirical Interpolation Method (DEIM) with polynomial regression to efficiently manage geometric parametrization in lattice structures. Unlike traditional reduced order models (ROMs) that require extensive precomputed libraries for each geometric configuration, our approach enables continuous geometric variations through a flexible algebraic formulation, significantly reducing computational costs while preserving high accuracy. The method constructs projection matrices for individual unit cells that can be efficiently assembled into global systems, leveraging the repetitive nature of lattice structures. Numerical studies demonstrate that our EROM achieves displacement errors below 1% and von Mises stress prediction errors below 4%, coupled with computational speedups exceeding two orders of magnitude compared to full-order simulations. The proposed method's modularity and scalability make it particularly suitable for design optimization and real-time simulation of functionally graded lattice structures, with applications spanning aerospace to biomedical engineering.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Comprehensive Total Cost of Ownership Quantification for Vehicles with Different Size Classes and Powertrains

In order to accurately compare the costs of two vehicles, the total cost of ownership (TCO) should consist of all costs related to both purchasing and operating the vehicle. This TCO analysis builds on previous work to provide a comprehensive perspective of all relevant vehicle costs of ownership. In this report, we present what we believe to be the most comprehensive explicit financial analysis of the costs that will be incurred by a vehicle owner. This study considers vehicle cost and depreciation, financing, fuel costs, insurance costs, maintenance and repair costs, taxes and fees, and other operational costs to formulate a holistic total cost of ownership and operation of multiple different vehicles. For each of these cost parameters that together constitute a comprehensive TCO, extensive literature review and data analysis were performed to find representative values in order to build a holistic TCO for vehicles of all size classes. The light- and heavy-duty vehicles selected for analysis in this report are representative of those that are on the road today and expected to be available in the future. Important additive analyses in this study include systematic analysis of vehicle depreciation, in-depth examination of insurance premium costs, comprehensive maintenance and repair estimates, analysis of all relevant taxes and fees, and considerations of specific costs applicable to commercial vehicles. We find that cars depreciate faster than light trucks and that older plug-in electric vehicles have a greater depreciation rate than newer electric vehicles. Light-duty vehicle (LDV) insurance costs show comparable costs for different powertrains, and lower costs for larger size classes. Medium- and heavy-duty vehicle (MHDV) insurance costs vary significantly by vocation. Electric and electrified powertrains have lower maintenance and repair costs than internal combustion engine (ICE) powertrains for all vehicle sizes, relative to vehicle price. MHDV maintenance and repair costs depend heavily on vocation and duty cycle. LDV taxes and fees are comparable across powertrain types and size classes, though marginally higher registration fees exist for alternative fuel vehicles. MHDV fees depend on the vocation, weight rating, and state. Many electric tractor trailers would be affected by additional battery weight, reducing the available payload capacity, and this cost can be substantial. Electric vehicle charging for commercial vehicles can be time-consuming; labor rates can cause this cost to dominate TCO. With improved knowledge of each of the cost components, we calculate a lifetime TCO for comparison across vehicles of different types and attributes. For a simulated small sport utility vehicle in 2025, modeled using Autonomie, the hybrid electric vehicle (HEV) has the lowest cost, followed by the conventional ICE vehicle. For MHDV, TCO can be drastically different depending on the vocation. Long-haul vehicles typically have the lowest per-mile costs. Excluding labor costs, the class 4 delivery has a comparable TCO to the day cab. Vocational trucks, refuse trucks, and transit buses have a high per-mile cost of ownership due to maintenance and insurance. For all of these vehicles, the cost of operating the vehicle is heavily weighted by the labor of the driver, followed by the fuel costs. While the HEV begins as the lowest cost powertrain for passenger vehicles, fuel cells are forecast to reach cost parity by 2030 when hydrogen prices reach $\$ 5$/kg while battery electric vehicles (BEV) reach cost parity by 2035 at a battery cost of $\$ 98$ per usable kWh of capacity, with these two technologies being the lowest cost in 2050. For the class 8 day cab tractor, the HEV and ICE vehicle begin as the lowest cost powertrains, and the 250-mile BEV reduces in cost from the most expensive to the least expensive by 2030.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

The Real Inputs Behind TCO: Duty Cycle Realism and Opportunity Costs using T3CO

NLR's Transportation Technology Total Cost of Ownership (T3CO) model provides realistic and robust analysis, capturing the impact of real world duty cycles and their variability in operating and opportunity costs. Case studies show that these contributions to costs can be significant and can alter conclusions about technology cost effectiveness.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Lattice Physics Calculations Using the Embedded Self-Shielding Method in Polaris, Part I: Methods and Implementation

Polaris is a 2-dimensional multigroup lattice physics capability in the SCALE code system for the analysis of light water reactor fuel designs. The goal of light water reactor lattice physics codes is to generate few-group homogenized cross sections for downstream full-core nodal diffusion calculations. Additionally, lattice physics calculations contain three primary components: the cross section processing calculation, the 2D transport calculation, and the depletion calculation. This paper summarizes the calculational methods and their implementation into Polaris, with an emphasis on implementation of the embedded self-shielding method. The accuracy of the embedded self-shielding method depends on the procedure used to generate self-shielding factors on the multigroup library. Numerical benchmarks calculations reveal that the accuracy of Polaris eigenvalue predictions is enhanced by (1) using heterogeneous unit cell models to generate the self-shielding factors on the library and (2) using self-shielding factors for within-group scattering cross section.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

The effect of laser entrance hole foil thickness on MagLIF-relevant laser preheat

The magnetized liner inertial fusion (MagLIF) scheme relies on coupling laser energy into an underdense fuel raising the fuel adiabat at the start of the implosion. To deposit energy into the fuel, the laser must first penetrate a laser entrance hole (LEH) foil which can be a significant energy sink and introduce mix. In this paper, we report on experiments investigating laser energy coupling into MagLIF-relevant gas cell targets with LEH foil thicknesses varying from 0.5 μm to 3 μm. Two-dimensional (2D) axisymmetric simulations match the experimental results well for 0.5 μm and 1 μm thick LEH foils but exhibit whole-beam self-focusing and excessive penetration of the laser into the gas for 2 μm and 3 μm thick LEH foils. Additionally, better agreement for the 2 μm-thick foil is found when using a different thermal conductivity model in 2D simulations, while only 3D Cartesian simulations come close to matching the 3 μm-thick foil experiments. The study suggests that simulations may over-predict the tendency for the laser to self-focus during MagLIF preheat when thicker LEH foils are used. This effect is pronounced with 2D simulations where the azimuthally symmetric density channel effectively self-focuses the rays that are forced to traverse the center of the plasma. The extra degree of freedom in 3D simulations significantly reduces this effect. The experiments and simulations also suggest that, in this study, the amount of energy coupled into the gas is highly correlated with the laser propagation length regardless of the LEH foil thickness.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

A systematic approach to resolve high impedance of multifunctional energy storage composites

Previous work has proposed and characterized the structural and electrical performance of Multifunctional Energy Storage Composite (MESC) structures: structural elements with embedded lithium-ion batteries which were developed by the Structures and Composite Laboratory (SACL) at Stanford University. This work conducts a comprehensive parametric study over the design variables in the manufacturing process to determine the root cause of increased DC impedance compared to commercial pouch cell batteries. Several MESC samples were assembled under various controlled environmental temperatures and pressures. The samples underwent Hybrid Peak Pulse Characterization (HPPC) to approximate the DC impedance as a function of state of charge (SOC). Failure limits of the battery with respect to assembly temperature and pressure were tested, and an MESC manufacturing simulation model was constructed in Abaqus to validate the manufacturing limits. Samples assembled without enough temperature or pressure failed due to a lack of structural integrity or hermetic seal. Conversely, samples which underwent elevated temperatures and pressures resulted in high DC impedance due to nonuniform electrolyte wetting. This work resolves the primary concern of MESC by achieving comparable DC impedance to commercial pouch cells of the same chemistry and testing procedure.

25 ENERGY STORAGE↗

DOE OSTI2022

Developmental changes in lignin composition are driven by both monolignol supply and laccase specificity

The factors controlling lignin composition remain unclear. Catechyl (C)–lignin is a homopolymer of caffeyl alcohol with unique properties as a biomaterial and precursor of industrial chemicals. The lignin synthesized in the seed coat of Cleome hassleriana switches from guaiacyl (G)– to C-lignin at around 12 to 14 days after pollination (DAP), associated with a rerouting of the monolignol pathway. Lack of synthesis of caffeyl alcohol limits C-lignin formation before around 12 DAP, but coniferyl alcohol is still synthesized and highly accumulated after 14 DAP. We propose a model in which, during C-lignin biosynthesis, caffeyl alcohol noncompetitively inhibits oxidation of coniferyl alcohol by cell wall laccases, a process that might limit movement of coniferyl alcohol to the apoplast. Developmental changes in both substrate availability and laccase specificity together account for the metabolic fates of G- and C-monolignols in the Cleome seed coat.

09 BIOMASS FUELS↗

DOE OSTI2021

H 2 Production Pathways Cost Analysis (2016 - 2021) (Final Report)

This final report documents cost analysis conducted for the Department of Energy over a five year period (2016 to 2021) pertaining to hydrogen production and delivery system components, focusing on the key remaining challenges of the technology pathways within the Hydrogen Production and Delivery sub-program portfolio. A particular focus was placed on electrolysis for the generation of hydrogen. The effort primarily used the H2A discounted cash flow computational model as a tool to project hydrogen cost ($/kgH 2 ) and determine status improvements resulting from technology advancements. The effort also considered cost as a function of production volume, employed error bars to illustrate uncertainties in the cost estimates, and utilized sensitivity analyses to show the potential for cost reductions. The project examined a range of hydrogen production and delivery related systems. These included WireTough wire-wrapped pressure vessels for hydrogen storage, proton exchange membrane (PEM) electrolysis, solid oxide electrolysis (SOE), anion exchange membrane (AEM) electrolysis, photoelectrochemical (PEC) electrolysis, solar thermochemical hydrogen (STCH) production, the cost of energy transmission, and a study on the necessary price of hydrogen to produce competitively-priced electricity via fuel cell conversion.

08 HYDROGEN↗