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At least 415 records · Page 23

Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations

High entropy alloys (HEAs) are a promising class of materials with remarkable mechanical and catalytic properties. Among these, the quinary CrMnFeCoNi alloy (also called “Cantor alloy”) has attracted considerable attention given its thermodynamic stability and remarkable mechanical properties under different temperatures. Given that various degradation mechanisms involve multiple contaminants, such as hydrogen and water in hydrogen embrittlement and surface poisoning, respectively, understanding their interactions with the Cantor alloy is critical for its practical applications as structural, nuclear, or hydrogen storage material. In this work, we perform first-principles calculations based on Density Functional Theory (DFT) to investigate such interactions when considering various microstructures, including bulk materials and those containing certain defects, such as grain boundaries, stacking faults, and vacancies. We also employ Global Sensitivity Analysis to identify the importance of different factors in the stability of the impurities. We find that the accuracy of the H formation energy is significantly affected by spin polarization and chemical short-range order. The study also identifies a strong tendency for hydrogen interstitials to segregate to Σ5(210)/[001] symmetric tilt grain boundary, even when H concentrations are high, suggesting that a certain type of grain boundaries acts as H sinks within the alloy. Further, this result is reinforced by the low formation energy of vacancy-hydrogen complexes, which can contain multiple hydrogen atoms. Finally, the surface reactivity analysis reveals that the adsorption energy of oxygen and hydroxyl groups is highly sensitive to the specific metal atom involved in the binding, with a clear preference for chromium atoms, which could have implications for the alloy’s oxidation and corrosion behavior.

36 MATERIALS SCIENCE↗

Booster engines derived from the Space Shuttle Main Engine

Current vehicle studies of post-Space Shuttle vehicles have identified the potential need for a high-pressure booster engine using liquid oxygen/hydrocarbon fuel (RP-1) as propellants. Recent studies of the possibility of using Space Shuttle Main Engine (SSME) components for a high pressure LOX/RP-1 engine have resulted in several engine configurations which are based largely on SSME components. The current SSME thrust chamber is regeneratively cooled with hydrogen using a relatively low percentage of the total hydrogen flow. For a LOX/RP-1 application the SSME thrust chamber can be run at high pressures and be cooled with a relatively low hydrogen flow. In addition, the SSME oxygen pump, valves, and main injector components may be utilized for the booster engine. By using a majority of the current SSME engine components for the LOX/RE-1 booster engine, engine development time and cost can be significantly reduced compared to the development of a new engine.

Sobin, A. J.↗

A combined experimental and machine learning exploration of Ti 2-x Zr x MnCrFeNi high entropy Laves hydrides

A series of high entropy AB 2 -type Ti 2-x Zr x MnCrFeNi alloys (x = 0.6, 0.7, 0.8, 0.9, 1.0, 1.1 and 1.2) were synthesized to investigate their potential for hydrogen storage and chemical compression. The influence of the Ti/Zr ratio was explored in terms of structural, microstructural and thermodynamic properties. The storage capacity together with the reaction enthalpy and entropy changes of the synthesized high entropy alloys were compared to predictions from Machine Learning (ML) to investigate changes in these properties across the explored composition space. The results revealed that a decreasing Zr content consistently lowered the hydride formation enthalpy and increased the plateau pressure from 8 to >90 bar H 2 at 25 °C, in good agreement with ML predictions. Selected compositions (x = 1.0 and 1.2) demonstrated reversible hydrogen storage capability over 150 cycles, with capacities of 1.34–1.40 wt % H 2 and remarkable reaction kinetics (<4 min) at ambient temperature. These experimental and computational findings highlight the potential of this Laves-HEA system as tuneable, stable, and cost-effective materials suitable for long-term operations in stationary hydrogen storage and compression applications.

36 MATERIALS SCIENCE↗

Some NASA Perspectives on H2

This presentation provides the NASA perspective for government and industry technology developers world-wide who are exploring the potential for hydrogen (H2) in aviation applications including electric aircraft, airport vehicles, and airport related equipment. NASA’s H2 interest has been related to vehicle-level technology development and integration only, but NASA is keenly aware of the necessity of work focused on solving the challenges of H2 airport infrastructure. Some historical perspectives are provided on NASA efforts in H2 fuel cell development for space and aeronautics applications. NASA’s current research portfolio includes some investigation of H2 energy storage and hydrocarbon conversion for fuel cells on electric aircraft. There is no current emphasis on the other H2-related challenges. Over the years NASA has conducted research into “Quiet Green Transport” with a H2 fuel cell powered aircraft, an Emissionless Aircraft Study with Non Flow Through – Regenerative Fuel Cell (NFT-RFC) technology which captures the water, and an H2 fuel cell powered Unmanned Aerial Vehicle (UAV) study. NASA has flown a long endurance UAV using a RFC in the Low Emissions Alternative Power (LEAP) program. Recently, NASA conducted feasibility studies on hybrid SOFC with onboard hydrocarbon fuel reformation for aircraft primary propulsive power and secondary power under the Fostering Ultra-Efficient, Low-Emitting Aviation Power (FUELEAP) program. NASA currently has a multiyear program with the Center for Cryogenic High-Efficiency Electrical Technologies for Aircraft (CHEETA) to explore the benefits of using cryogenic H2 on aircraft for fuel cell propulsion and to provide superconductivity in electrical power management on the aircraft.

Power↗

Power Converter Topologies for Electrolyzer Applications to Enable Electric Grid Services

Hydrogen electrolyzers, with their operational flexibility, can be configured as smart dynamic loads which can provide grid services and facilitate the integration of more renewable energy sources into the electrical grid. However, to enable this ability, the electrolyzer system should be able to control both active and reactive power in coordination with the low-level controller of the electrolyzer via the power electronics system interface between the utility grid and electrolyzer. This paper discusses power converter topologies and the control scheme of this power electronics interface for electrolyzer applications to enable electricity grid services. For the sake of unity, in this paper, we consider the power converter system interfacing the utility grid at the line-to-line root mean square (RMS) value of 480 VAC-60 Hz and supplying to the 3500 A-750 kW PEM electrolyzer stack.

electrolyzer↗

Experimental results with hydrogen fueled internal combustion engines

The paper focuses on the most important experimental findings for hydrogen-fueled internal combustion engines, with particular reference to the application of these findings to the assessment of the potential of hydrogen engines. Emphasis is on the various tradeoffs that can be made, such as between maximum efficiency, maximum power, and minimum NO emissions. The various possibilities for induction and ignition are described. Some projections are made about areas in which hydrogen engines may find their initial application and about optimum ways to design such engines. It is shown that hydrogen-fueled reciprocal internal combustion engines offer important advantages with respect to thermal efficiency and exhaust emissions. Problems arising from preignition can suitably be avoided by restricting the fuel-air equivalence ratio to values below about 0.5. The direct cylinder injection appears to be a very attractive way to operate the engine, because it combines a wide range of possible power outputs with a high thermal efficiency and very low NO emissions at part loads.

De Boer, P. C. T.↗

Beta-Amino Carboxylate (BAC) non-aqueous physical solvents for enhanced CO2 separations in pre-combustion carbon capture, industrial CO 2 capture, and biogas upgrading processes

Novel beta-amino carboxylate (BAC) solvents have been synthesized and tested to efficiently capture carbon dioxide (CO 2 ) from process gas streams with CO 2 partial pressure intermediate between pre-combustion and post-combustion capture. The BAC solvents have molecular structures characterized by alkyl-substituted amides or esters containing a secondary amine functional group on the second carbon from the carbonyl carbon (referred to as the beta “β” carbon). The ester or amide functional group combined with optimal steric crowding around the amine nitrogen by proximate alkyl groups are tailored to modify the strength of CO 2 binding in the solvent. The solvents possess high CO 2 solubilities and high gas selectivity including good CO 2 /H 2 O selectivity and can be utilized for CO 2 absorption over a range of partial pressures. Due to low volatility, many of the solvents can be operated at or above ambient temperature which eliminates solvent chilling and allows regeneration using low grade waste heat. These novel solvents offer an opportunity for efficient carbon capture for a range of applications including biogas upgrading, hydrogen production, and pre-combustion carbon capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accelerating Multiphase Simulations With Denoising Diffusion Model Driven Initializations

This study introduces a hybrid fluid simulation approach that integrates generative diffusion models with physics‐based simulations, aiming at reducing the computational costs of flow simulations while still honoring all the physical properties of interest. Pore‐scale simulations enhance our understanding of applications such as assessing hydrogen and storage efficiency in underground reservoirs. Nevertheless, they are computationally expensive and the presence of non‐unique solutions can require multiple simulations within a single geometry. To overcome the computational cost hurdle, we propose a method that couples generative diffusion models and physics‐based simulations. While training the data‐driven model, we simultaneously generate initial conditions and perform physics‐based simulations using these. This integrated approach enables us to receive real‐time feedback on a single compute node equipped with both CPUs and GPUs. By efficiently managing these processes within a single compute node, we can continuously monitor performance and halt training once the model meets the specified criteria. To test our model, we generate realizations in a real Berea sandstone fracture which shows that our technique is up to 4.4 times faster than commonly used flow simulation initializations.

36 MATERIALS SCIENCE↗

w19_OMEC Scientific Highlight [Slides]

Scientific Achievement: Revealed the effect of graphite substrate on H binding / hydrogen evolution reaction (HER) activity of organic molecular electrocatalysts (OMECs); and demonstrated the effect of molecular modification on calculated HER activity descriptor. Significance and Impact: Understanding of HER processes is important for discovering low-cost OMECs for hydrogen production and energy application; design of OMEC structures remains challenging due to the unexplored redox properties of organic molecules; and density functional theory (DFT) has been proposed to provide needed insights into HER activity for improved materials design. Research Details: DFT calculations on the binding energy of HER intermediates are used for predicting reduction potentials and and calculated H adsorption energy as activity descriptor; and LANL Institutional Computing (IC) resources are essential for successful project execution given the size of structures involved in modeling molecule-support interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Feasibility and strategic implications of deploying nuclear power reactors in Africa

This report assesses the feasibility and strategic implications of deploying nuclear power reactors, including large-scale plants, advanced small modular reactors (SMRs), and microreactors, in African countries. Case studies focus on South Africa, Egypt, Kenya, Ghana, and Nigeria, examining nuclear energy’s role in Africa’s rapidly evolving energy landscape, marked by fast-growing demand, significant electricity access gaps, increasing renewable penetration, and strong policy commitments to industrialization and energy security. Several U.S. reactor technologies and designs are considered based on their development status and readiness for deployment. The analysis finds that nuclear power can provide reliable, clean baseload and flexible generation, as well as high-temperature process heat for desalination, hydrogen production, and industrial applications. However, suitability is highly country-specific, depending on grid size and stability, transmission capacity, cooling water availability, regulatory readiness, and fuel supply chains. Near-term deployment opportunities are strongest for light-water reactors (such as NuScale, BWRX-300, AP300, and SMR-300) that use low-enriched uranium and build on proven technology. More advanced concepts, including gas-cooled, sodium-cooled, molten-salt cooled reactors, and microreactors, will likely be relevant for African deployment in the 2030s or later, contingent on demonstration projects, high-assay low-enriched uranium (HALEU) fuel availability, and mature international licensing frameworks. Economic analysis shows that SMRs are capital-intensive, with projected overnight costs for 300 MWe units in 2025 ranging from approximately 1.4 to 2.6 billion USD per module. The levelized cost of electricity (LCOE) is highly sensitive to the weighted average cost of capital (WACC). Given typically higher financing costs and utility balance-sheet weaknesses in many African countries, bankable project structures will require sovereign guarantees, robust offtake arrangements, and layered financing from export credit agencies, development finance institutions, and vendor nations. Comparisons with recent large nuclear projects in the United Arab Emirates (UAE) and Egypt underscore the central role of state-backed loans, long tenors, and concessional terms. Country case studies illustrate a spectrum of readiness and opportunity. South Africa operates two 920 MWe pressurized light water reactors (totaling 1,840 MWe) at Koeberg and has the most mature regulatory and industrial base, positioning it as a prime candidate for both large reactors and SMRs to replace coal, support desalination, and anchor industrial hubs. Egypt is constructing four VVER-1200 units at El Dabaa with strong state leadership and could later complement this fleet with SMRs for coastal and industrial applications. Kenya and Ghana are advancing through IAEA Milestones with growing institutional capacity and clear interest in SMRs that match their smaller grids and industrialization plans. Nigeria has the largest demand potential but faces acute constraints in grid reliability, project bankability, and regulatory capacity; targeted deployments of large reactors and SMRs near coastal or industrial sites could have high impact if accompanied by major grid upgrades and institutional reforms. The report identifies cross-cutting challenges such as financing, political continuity, public acceptance, nonproliferation and security, waste and back-end management, regulatory capacity, grid adequacy, and long deployment timelines for first-of-a-kind designs, and ANL/NSE-26/3 ii proposes broad directions for resolution. These include stronger multifaceted financing for nuclear, long-term national energy strategies that transcend electoral cycles, proactive stakeholder engagement, strengthened regional and national regulators, and systematic workforce development through centers of excellence and expanded training. The United States should develop partnerships with African countries and offer end-to-end nuclear package similar to those used effectively by competitors: coordinated project development, state-backed financing, long-term fuel services, and durable in-country support through regional offices and sustained workforce/regulatory training. With timely planning, sustained political commitment, and appropriate financing and institutional support, nuclear energy, both large reactors and advanced SMRs, can become a meaningful, though not dominant, pillar of Africa’s future power mix, enhancing energy security, enabling industrial growth, and supporting climate goals.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Review of Shock, Vibration, and Other Tests for Type IV Hydrogen Composite Pressure Vessels for Rail Use

Requirements specific to hydrogen rail transportation and its unique components are currently not well represented in safety codes and standards. Notably, one of the most important components of the system, the hydrogen storage vessel, may be subject to entirely different shock and vibration conditions compared to hydrogen tanks on road vehicles. This report focuses on how composite hydrogen tanks are tested for performance and how this may relate to these tanks being used on rail systems. The shock and vibration testing procedures that are relevant for hydrogen composite tanks used for rail applications have been identified, as well as some general testing requirements for hydrogen tanks and composite tanks.

42 ENGINEERING↗

Development of advanced material composites for use as internal insulation for LH2 tanks (gas layer concept)

A program is described that was conducted to develop an internal insulation system for potential application to the liquid hydrogen tanks of a reusable booster, where the tanks would be subjected to repeated high temperatures. The design of the internal insulation is based on a unique gas layer concept, in which capillary or surface tension effects are used to maintain a stable gas layer, within a cellular core structure, between the tank wall and the contained liquid hydrogen. Specific objectives were to select materials for insulation systems that would be compatible with wall temperatures of 350 F and 650 F during reentry into the earth's atmosphere, and to fabricate and test insulation systems under conditions simulating the operating environment. A materials test program was conducted to evaluate the properties of candidate materials at elevated temperatures and at the temperature of liquid hydrogen, and to determine the compatibility of the materials with a hydrogen atmosphere at the appropriate elevated temperature. The materials that were finally selected included Kapton polyimide films, silicone adhesives, fiber glass batting, and in the case of the 350 F system, Teflon film.

Gille, J. P.↗

Theoretical nitric oxide production incidental to autoignition and combustion of several fuels homogeneously dispersed in air under some typical hypersonic flight conditions

A reaction package of 100 chemical reactions and attendant reaction rate constants defined for the autoignition and combustion of four carbonaceous fuels, CH4, CH3OH, C2H6, and C2H5OH. Definition of the package was made primarily by means of comparison between trial calculations and experimental data for the autoignition of CH4. Autoignition and combustion of each of these four fuels was calculated under three sets of conditions realistic for hypersonic flight applications, for comparison to hydrogen fuel, particularly with respect to formation of nitric oxide. Results show that, for all of the fuels including hydrogen, if NO production is a significant problem, compromise must be made between approaching equilibrium heat release and approaching equilibrium NO concentration.

Bahn, G. S.↗

Detecting oxygen in hydrogen or hydrogen in oxygen

Catalytic sensor operates in high-pressure, moisture-laden gases. It was developed for life support system in which water is decomposed by electrolysis to produce oxygen and hydrogen. Sensor has potential applications in gas-detection and measurement instruments, particularly for gases generated by electrolysis, because such gases may contain large amounts of moisture.

Erickson, A. C.↗

Real and potential nickel hydrogen superiority

Events from the development and orbital flight experience with a nickel hydrogen battery are described. The events highlight characteristics of nickel hydrogen which afford superior capability in overcharge, overdischarge and state of charge evaluation, when compared to the nickel cadmium electrochemical system. Some developments in nickel hydrogen technology that provide the potential of furthering nickel hydrogen superiority for satellite applications are also discussed.

Betz, F. E.↗

Development and fabrication of structural components for a scramjet engine

A program broadly directed toward design and development of long-life (100 hours and 1,000 cycles with a goal of 1,000 hours and 10,000 cycles) hydrogen-cooled structures for application to scramjets is presented. Previous phases of the program resulted in an overall engine design and analytical and experimental characterization of selected candidate materials and concepts. The latter efforts indicated that the basic life goals for the program can be reached with available means. The main objective of this effort was an integrated, experimental evaluation of the results of the previous program phases. The fuel injection strut was selected for this purpose, including fabrication development and fabrication of a full-scale strut. Testing of the completed strut was to be performed in a NASA-Langley wind tunnel. In addition, conceptual designs were formulated for a heat transfer test unit and a flat panel structural test unit. Tooling and fabrication procedures required to fabricate the strut were developed, and fabrication and delivery to NASA of all strut components, including major subassemblies, were completed.

Buchmann, O. A.↗

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II: Inclusion of Exchange

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE), which can be reduced to a 2d partial differential equation (pde), was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation, which is reducible to a pair of coupled pde's. The resultant scattering amplitudes, both singlet and triplet, calculated as a function of energy are in excellent agreement with converged partial wave results.

Shertzer, Janine↗

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE) can be reduced to a 2d partial differential equation (pde), and was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation. The resultant equation can be reduced to a pair of coupled pde's, to which the finite element method can still be applied. The resultant scattering amplitudes, both singlet and triplet, as a function of angle can be calculated for various energies. The results are in excellent agreement with converged partial wave results.

Shertzer, J.↗