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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies

Abstract The quantification of interphase properties between metals and their corresponding hydrides is crucial for modeling the thermodynamics and kinetics of the hydrogenation processes in solid-state hydrogen storage materials. In particular, interphase boundary energies assume a pivotal role in determining the kinetics of nucleation, growth, and coarsening of hydrides, alongside accompanying morphological evolution during hydrogenation. The total interphase energy arises from both chemical bonding and mechanical strains in these solid-state systems. Since these contributions are usually coupled, it is challenging to distinguish via conventional computational approaches. Here, a comprehensive atomistic modeling methodology is developed to decouple chemical and mechanical energy contributions using first-principles calculations, of which feasibility is demonstrated by quantifying chemical and elastic strain energies of key interfaces within the FeTi metal-hydride system. Derived materials parameters are then employed for mesoscopic micromechanical analysis, predicting crystallographic orientations in line with experimental observations. The multiscale approach outlined verifies the importance of the chemo-mechanical interplay in the morphological evolution of growing hydride phases, and can be generalized to investigate other systems. In addition, it can streamline the design of atomistic models for the quantitative evaluation of interphase properties between dissimilar phases and allow for efficient predictions of their preferred phase boundary orientations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Apparatus and systems for incorporating effective transparent catalyst for photoelectrochemical application

Photoelectrochemical (PEC) technology for the conversion of solar energy into chemicals may require cost-effective photoelectrodes to efficiently and stably drive anodic and/or cathodic half-reactions to complete the overall reactions for storing solar energy in chemical bonds. Apparatus and systems incorporating effectively transparent metal catalysts enable the design and/or implementation of PEC devices for light harvesting. Triple-junction photocathodes with the triangular catalyst grids are provided to improve the efficiency of the photocathodes to generate renewable fuel from sunlight.

Cheng, Wen-Hui↗
DOE OSTI2025

Decoupling the catalytic and degradation mechanisms of cobalt active sites during acidic water oxidation

Advancement of iridium-free catalysts for the low-pH oxygen evolution reaction (OER) is required to enable multi-gigawatt-scale proton-exchange water electrolysis. Cobalt-based materials might address this requirement, but little is known about the mechanism of operation of these OER catalysts at low pH. Here we investigate the nature and evolution of the active cobalt sites along with charge- and mass-transfer processes that support their catalytic function within a cobalt–iron–lead oxide material using in situ spectroscopic, gravimetric and electrochemical techniques. We demonstrate that corrosion of the cobalt sites and their reformation through electrooxidation of dissolved Co 2+ do not affect the catalytic mechanism and are decoupled from the OER. The OER-coupled charge transfer is supported by Co (3+δ)+ -oxo-species, which are structurally different from those reported for alkaline/near-neutral conditions and are formed on a relatively slow timescale of minutes. These mechanistic insights might assist in developing genuinely practical catalysts for this vital technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Organic wastewater treatment by a single-atom catalyst and electrolytically produced H2O2

The presence of organic contaminants in wastewater poses considerable risks to the health of both humans and ecosystems. Although advanced oxidation processes that rely on highly reactive radicals to destroy organic contaminants are appealing treatment options, substantial energy and chemical inputs limit their practical applications. Here we demonstrate that Cu single atoms incorporated in graphitic carbon nitride can catalytically activate H 2 O 2 to generate hydroxyl radicals at pH 7.0 without energy input, and show robust stability within a filtration device. We further design an electrolysis reactor for the on-site generation of H 2 O 2 from air, water and renewable energy. Coupling the single-atom catalytic filter and the H 2 O 2 electrolytic generator in tandem delivers a wastewater treatment system. These findings provide a promising path toward reducing the energy and chemical demands of advanced oxidation processes, as well as enabling their implementation in remote areas and isolated communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Chemical Heterointerface Engineering on Hybrid Electrode Materials for Electrochemical Energy Storage

Abstract The chemical heterointerfaces in hybrid electrode materials play an important role in overcoming the intrinsic drawbacks of individual materials and thus expedite the in‐depth development of electrochemical energy storage. Benefiting from the three enhancement effects of accelerating charge transport, increasing the number of storage sites, and reinforcing structural stability, the chemical heterointerfaces have attracted extensive interest and the electrochemical performances of hybrid electrode materials have been significantly optimized. In this review, recent advances regarding chemical heterointerface engineering in hybrid electrode materials are systematically summarized. Especially, the intrinsic behaviors of chemical heterointerfaces on hybrid electrode materials are refined based on built‐in electric field, van der Waals interaction, lattice mismatch and connection, electron cloud bias and chemical bond, and their combination. The strategies for introducing chemical heterointerfaces are classified into in situ local transformation, in situ growth, cosynthesis, and other strategy. The recent progress about the chemical heterointerfaces engineering specially focusing on metal‐ion batteries, supercapacitors, and Li–S batteries are introduced in detail. Furthermore, the classification and characterization of chemical heterointerfaces are briefly described. Finally, the emerging challenges and perspectives about future directions of chemical heterointerface engineering are proposed.

Li, Wenbin↗
DOE OSTI2023

Thermocatalytic Ethylene Production using Targeted RF Induction Heating

Ethylene, a key building block in the petrochemical industry is a top five chemical in annual production and the second highest energy consuming chemical per weight. Industrial-scale production of ethylene remains an energy consuming process and is conventionally practiced by steam cracking of ethane or naphtha feedstocks. Our project using Targeted RF Induction Heating aims to optimize the heating of the catalyst to improve energy efficiency (>50%). Induction heating also improves ethylene low-temperature yield, selectivity, and stability that will increase catalyst lifetime by >20% and result in a >15% decrease in operational costs.

Colon-Mercado, Hector R.↗
NASA NTRS1989

Advanced power sources for space missions

Approaches to satisfying the power requirements of space-based Strategic Defense Initiative (SDI) missions are studied. The power requirements for non-SDI military space missions and for civil space missions of the National Aeronautics and Space Administration (NASA) are also considered. The more demanding SDI power requirements appear to encompass many, if not all, of the power requirements for those missions. Study results indicate that practical fulfillment of SDI requirements will necessitate substantial advances in the state of the art of power technology. SDI goals include the capability to operate space-based beam weapons, sometimes referred to as directed-energy weapons. Such weapons pose unprecedented power requirements, both during preparation for battle and during battle conditions. The power regimes for these two sets of applications are referred to as alert mode and burst mode, respectively. Alert-mode power requirements are presently stated to range from about 100 kW to a few megawatts for cumulative durations of about a year or more. Burst-mode power requirements are roughly estimated to range from tens to hundreds of megawatts for durations of a few hundred to a few thousand seconds. There are two likely energy sources, chemical and nuclear, for powering SDI directed-energy weapons during the alert and burst modes. The choice between chemical and nuclear space power systems depends in large part on the total duration during which power must be provided. Complete study findings, conclusions, and eight recommendations are reported.

Gavin, Joseph G., Jr.↗
DOE OSTI2024

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures

X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core– electron binding energy (CEBE) analysis. We extend the development of realspace pseudopotential methods to calculating 1s, 2s, and 2p 3/2 CEBEs of third-row elements (S, P, and Si) within the framework of Kohn–Sham density-functional theory (KS-DFT). The new approach systematically prevents variational collapse and simplifies core-excited orbital selection within dense energy level distributions. However, careful error cancellation analysis is required to achieve accuracy comparable to all-electron methods and experiments. Combined with real-space KS-DFT implementation, this development enables large-scale simulations with both Dirichlet boundary conditions and periodic boundary conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Green Hydrogen: A Briefing for Land Managers

Decarbonization goals for the U.S. are emphasizing reliance on clean hydrogen produced from renewable resources. Hydrogen can be produced by splitting water, stored, transported, and converted to energy or chemicals. These activities require land, water, and energy. This fact sheet provides insight for federal and state land managers on the resources required to facilitate clean hydrogen production and related activities.

electrolysis↗
DOE OSTI2020

Radiation-Induced Catalysis of Chemical Reactions

Nuclear energy is a process which achieves zero-carbon energy and heat generation that can provide a consistent electricity load to supply the grid when renewables are not available. However, on a cost per kilowatt-hour comparison, nuclear energy is more expensive than many of the renewable energy generation technologies such as wind and solar. In order to increase the economic viability of next generation nuclear reactors for energy production, generation of a secondary product such as a chemical feedstock would increase the economic viability of nuclear energy, particularly for new installations of next-generation nuclear reactors for power production. Currently, commercial nuclear reactors are primarily used for their heat to generate steam for electricity production. There is a large amount of unused energy in the form of photon and neutron radiation that could be exploited to drive chemical processes to produce feedstock materials as a secondary product of a nuclear plant. Chemical processing with radiation is not a new concept. In fact, gamma radiation is an excellent source of high energy photons to drive photochemical reactions. Dow chemical produced commercial quantities of ethyl bromide using gamma irradiation from a 60 Co source in the 1960s and 1970s because it was the most cost-effective means of production to meet the demand.5, 6 Due to the potential economic advantages, there is a new emphasis on studying feedstock production which can be enhanced by excess gamma and neutron radiation, particularly if the reaction could be monitored in real-time which is advantageous for process optimization. A model system of lignocellulose degradation under γ- radiation was chosen for this study while following the degradation products with Raman spectroscopy in real-time.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Development of Steady-State and Dynamic Mass and Energy Constrained Neural Networks for Distributed Chemical Systems Using Noisy Transient Data

The paper presents the development of algorithms for mass and energy constrained neural network models that can exactly conserve the overall mass and energy of distributed chemical process systems, even though the noisy transient data used for optimal model training violate the same. In contrast to approximately satisfying mass and energy balance constraints of a system by soft penalization of objective function, algorithms have been developed for solving equality-constrained nonlinear optimization problems, thus providing the guarantee of exactly satisfying the system mass and energy conservation laws. For developing dynamic mass-energy constrained network models for distributed systems, hybrid series and parallel dynamic-static neural networks have been leveraged. The developed algorithms for solving both the training and forward problems are validated using both steady-state and dynamic data in the presence of various noise characteristics. The developed data-driven algorithms are flexible to exactly satisfy mass and energy balance constraints for dynamic chemical processes if the system holdup information is available. The proposed network structures and algorithms are applied to the development of data-driven lumped and distributed models of an adiabatic superheater/reheater system, a nonisothermal continuous stirred tank reactor, as well as an electrically heated plug-flow reactor system where one form of energy gets transformed to another. It has been observed that the mass-energy constrained neural networks yield a root mean squared error of <1% with respect to the system truth for the case studies evaluated in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Separating Propulsive Mass and Energy for Space Applications

Initially and traditionally, space access and in-space propulsion utilized combustion and expulsion of chemical “fuels” carried on board, with performance governed by the rocket equation. These chemicals produced energy, and after combustion, constituted the propulsive mass/momentum. The best such chemicals in terms of Isp that are deemed safe engineering/mission wise are hydrogen and oxygen, producing some 450 seconds of Isp. There are more reactive chemicals, such as fluorine, which have higher Isp, but also have serious safety issues. Propulsion in atmospheres can ingest atmospheric constituents (aka “airbreathing propulsion”) which provide additional propulsive mass when heated and a component of the combustion/energy generation process. This utilization of non-stored/carried propulsive mass provides partial separation of propulsive mass and energy and produces higher Isp. The other approach to separating propulsive mass and energy is to, either on board or added from offboard, supply additional energy, such as from nuclear or solar sources. This is the approach for fission nuclear thermal and electric propulsion, which can provide an Isp in excess of 800 seconds of Isp. Other processes or in addition to thermal expansion, such as electro-magnetics, can be employed to increase exit velocity and Isp. Separating propulsive mass and energy for space faring is commonly referred to as a means to circumvent the rocket equation and is capable of producing major benefits for the development of commercial deep space and space faring in general including affordable fast transits to mitigate the human health impacts of galactic cosmic radiation (GCR) and microG. The key to higher than chemical Isp, beyond H2-O2, and beyond the radiated energy and systems limitations of solar for space faring, is a light weight, high energy density source, either on board or via utilization of energy beaming to the vehicle. Traditional energy sources include chemical, heat, electrics, mechanical, photons, and nuclear. Propulsive mass can be carried on board, sourced beyond the surface of Earth via in-situ resource utilization (ISRU), and includes harvesting from atmospheres. High Isp via electromagnetic related propulsive mass acceleration requires sufficient ionization and conductivity. The major metrics for space propulsion are costs, safety, Isp, weight, and thrust level, the latter dependent upon mission requirements. High thrust for human missions is needed to reduce time exposed to radiation and microG and high thrust is required for space access. Costs of space access are reducing via reusability, printing manufacture, and robotization of manufacturing and operation. Chemical rockets provide high thrust from the expansion of the heated mass constituents at high mass flow. The other high thrust propulsion approach is magnetohydrodynamics (MHD), which, in addition to high thrust, has a high Isp of over 2,000 seconds of Isp. The VASIMIR engine offers some 5,000 seconds of Isp at high thrust [ref. 3]. Electric propulsion cycles are capable of Isp much higher than that but at low thrust levels using available energy sources. With cost as a major metric, reusable rockets and improved manufacturing and operations are rapidly greatly lowering the costs of space access, which could provide/supply in space fuel depots and affordable chemical propulsion for the desired human fast transits (e.g., some 200-day round trips to Mars). The other option for fast transits is VASIMIR, given a nuclear on-board energy source that has the requisite many megawatts of power and an alpha, kgs of weight/kW of energy produced, on the order of one (i.e., a light weight, high energy density energy source). The purpose of this report is to examine the options beyond traditional rocket engines, where propulsive mass and energy are combined, specifically the separation of propulsive mass and energy. This report considers the spectrum of advanced energetics, sources of propulsive mass, conductivity enhancement approaches, energy beaming possibilities, and candidate propulsion cycles. Suggestions are made for various combinatorial, system level, beyond traditional combustion rocket, space propulsion approaches for human deep space missions given the changing conditions of increased knowledge of deep space resources for ISRU, revolutionary energetics, and technology advancements writ large.

Dennis M. Bushnell↗
NASA NTRS2003

Dynamical Study of Prebiotic Processing by Comet Impact

Comets and meteoroids that bombarded the Earth, other planets and moons are considered possible deliverers of prebiotic materials manufactured in space. Simultaneously, chemical processing can be initiated by the large kinetic energy imparted to the planetary atmosphere during comet/meteoroid entry. The efficiency of organic synthesis and the diversity of products by impact shock are known to decrease as the reducing power of the atmosphere decreases. It is generally accepted that rich organic products are produced in a methane atmosphere whereas a carbon dioxide atmosphere is reported to yield a dearth of products In order to understand the details of impact chemistry and how it depends on the atmospheric composition, we carried out simulations of the chemistry initiated by comet/meteoroid impact upon a planetary atmosphere using different atmospheric compositions. The simulations were done by solving the set of coupled equations for mass, momentum, and energy conservations, chemical kinetics, and transport, that describe a high-energy impact shock, subsequent expansion and cooling of the hot shocked gas by mixing with the ambient gas, and the eventual steady state composition.

Huo, Winifred M.↗
NASA NTRSDate not supplied

Performance of a Regenerative Fuel Cell System for the Lunar Surface

Regenerative fuel cells (RFCs) are an attractive energy storage solution for lunar missions as a technology capable of providing a higher specific energy (i.e., W∙h/kg) than state-of-the-art packaged Li-ion battery systems. An RFC consists of the (1 & 2) electrochemical stacks (chemical to electrical energy conversion to supply electricity to an external load, i.e. the fuel cell reaction, and electrical to chemical energy conversion of supplied electrical power to dissociate water into hydrogen and oxygen gases, i.e. water electrolysis), (3) fluidic conditioning, (4) reactant storage, (5) avionics, (6) power management and distribution (PMAD), and (7) thermal management. NASA’s Glenn Research Center has designed, assembled, and tested a breadboard RFC sys-tem capable of operating autonomously for multiple simulated lunar day/night cycles in a laboratory environment. The system is comprised of a non-flow through proton exchange membrane (PEM) fuel cell stack and a liquid-anode feed PEM electrolyzer (EZ) stack designed to electrochemically compress the reactants at balanced pressures up to 12.4 MPa (1800 psia). The fluidic conditioning, avionics, PMAD, and thermal management sub-systems are largely comprised of commercial-off-the-shelf components for this system-level development effort. The hardware is controlled by a CubeSat space processor running an operational program based on core flight architecture that can control the RFC hardware autonomously through a state machine with fault monitoring. The testing results highlighted here were completed with the system in an open-loop configuration such that reactants generated through water electrolysis were vented while gas cylinders supplied fuel cell operation. The breadboard operated autonomously, but there were five unplanned transitions to a safe state that required a manual restart after reviewing the data, determining a root cause, and implementing a solution. Four of the transitions were caused by the thermal management subsystem and the fifth was caused by a water management control issue in the EZ sub-system. The RFC system operated for over 550 hours with the final cycle being slightly abbreviated due to reasons unrelated to system performance.

Kerrigan Cain↗
NASA NTRSDate not supplied

Performance of a Regenerative Fuel Cell System for the Lunar Surface

Regenerative fuel cells (RFCs) are an attractive energy storage solution for lunar missions as a technology capable of providing a higher specific energy (i.e., W∙h/kg) than state-of-the-art packaged Li-ion battery systems. An RFC consists of the (1 & 2) electrochemical stacks (chemical to electrical energy conversion to supply electricity to an external load, i.e. the fuel cell reaction, and electrical to chemical energy conversion of supplied electrical power to dissociate water into hydrogen and oxygen gases, i.e. water electrolysis), (3) fluidic conditioning, (4) reactant storage, (5) avionics, (6) power management and distribution (PMAD), and (7) thermal management. NASA’s Glenn Research Center has designed, assembled, and tested a breadboard RFC sys-tem capable of operating autonomously for multiple simulated lunar day/night cycles in a laboratory environment. The system is comprised of a non-flow through proton exchange membrane (PEM) fuel cell stack and a liquid-anode feed PEM electrolyzer (EZ) stack designed to electrochemically compress the reactants at balanced pressures up to 12.4 MPa (1800 psia). The fluidic conditioning, avionics, PMAD, and thermal management sub-systems are largely comprised of commercial-off-the-shelf components for this system-level development effort. The hardware is controlled by a CubeSat space processor running an operational program based on core flight architecture that can control the RFC hardware autonomously through a state machine with fault monitoring. The testing results highlighted here were completed with the system in an open-loop configuration such that reactants generated through water electrolysis were vented while gas cylinders supplied fuel cell operation. The breadboard operated autonomously, but there were five unplanned transitions to a safe state that required a manual restart after reviewing the data, determining a root cause, and implementing a solution. Four of the transitions were caused by the thermal management subsystem and the fifth was caused by a water management control issue in the EZ sub-system. The RFC system operated for over 550 hours with the final cycle being slightly abbreviated due to reasons unrelated to system performance.

Kerrigan Cain↗
NASA NTRS2002

Energy Requirements of Hydrogen-Utilizing Microbes: Boundary Condition for Subsurface Life

For planetary bodies with surface conditions that are too harsh to permit continuous occupation by life, the deep subsurface offers a potentially stable and habitable niche. For organisms occupying this niche, the spectrum of possible metabolisms must be limited to those which do not include sunlight as an energy source or oxygen as a chemical reagent - generally, low-energy anaerobic oxidation-reduction processes. The quantity of energy released in such processes is critical, because currently understood mechanisms of biological energy conservation indicate that energy is only 'useful' to an organism when it is available at a certain minimum level - the 'biological energy quantum'. The mere existence of a BEQ implies that a significant fraction of the chemical energy present in the environment cannot be exploited by life; similarly, the absolute magnitude of the BEQ must be a key variable in determining the potential viability and distribution of subsurface microbial communities. Laboratory culture studies suggest that organisms require an energy of about -20 kJ/mol to grow. However, we find that hydrogen-utilizing microorganisms in an energy-limited natural ecosystem are active with energy yields as low as -10 kJ/mol. A lower BEQ would mean a significantly expanded range of energetically viable subsurface habitat for life.

Hoehler, Tori M.↗