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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Carbon‐negative hydrogen from ethanol via catalytic oxidative reforming

Abstract This study evaluated a commercial technology for producing low‐ or negative‐carbon hydrogen through ethanol catalytic oxidative reforming, focusing on the life cycle greenhouse gas emissions, or carbon intensity (CI). Various scenarios were analyzed: (a) comparing corn ethanol (first‐generation or Gen1 ethanol) and cellulosic ethanol (second‐generation or Gen2 ethanol) as feedstocks; (b) assessing carbon capture and sequestration (CCS) for CO 2 from upstream fermentation; and (c) evaluating oxygen sourcing via air separation units vs. on‐site or off‐site water electrolysis using a proton exchange membrane. Findings indicate that the CI for hydrogen production using Gen2 ethanol from corn stover is lower than that of Gen1 corn ethanol. Additionally, using proton exchange membrane‐generated oxygen results in a lower CI than air separation unit‐generated oxygen, regardless of the sourcing method. Implementing CCS for the hydrogen production plant's evolved CO 2 is essential for achieving a net‐negative CI for hydrogen from Gen1 ethanol. All examined scenarios, including both ethanol generations, oxygen sources, and CCS applications, demonstrated a net‐negative carbon intensity, surpassing the life cycle greenhouse gas emissions threshold of 0.45 kg CO 2 e/kg to enable policy credits as outlined in the Inflation Reduction Act §45V. In comparison, the CI for hydrogen from steam methane reforming stands at 3.4 kg CO 2 e/kg with CCS and 9.4 kg CO 2 e/kg without CCS.

08 HYDROGEN↗
DOE OSTI2022

Liquid and Glass Phases of an Alkylguanidinium Sulfonate Hydrogen-Bonded Organic Framework

Glassy phases of framework materials feature unique and tunable properties that are advantageous for gas separation membranes, solid electrolytes, and phase-change memory applications. However, the structural and chemical diversity of porous frameworks that can be liquified and quenched into a glass has been limited by thermal decomposition at-or below-the high temperatures required to induce a melting transition. Utilizing a desymmetrization strategy, in this work we report a new guanidinium organosulfonate hydrogen-bonded organic framework (HOF) that melts and vitrifies below 100 °C. In this low-temperature regime, non-covalent interactions between guest molecules and the porous framework become a dominant contributor to the overall stability of the structure, resulting in unusual phase behavior such as guest dependent melting, glass, and recrystallization transitions. Through molecular dynamics simulations and pair distribution function analysis, we show that the local structure of the amorphous liquid and glass phase resembles that of the parent crystalline framework. Access to molten phases of framework materials at moderate temperatures should permit the use of more thermally sensitive functional groups and enhance the structural control and tunability that can be realized in network-forming glasses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Water-enhanced bifunctional metal-acid catalyst for C=C bond hydrogenation

Water-assisted proton shuttling can promote hydrogenation of polar functional groups, and it is generally believed that such an effect can be hardly applied to hydrogenation of C═C bonds due to the latter's weak interaction with water. Here, we report density functional theory calculations and metadynamics simulations, through which we show a dynamic bifunctional metal–acid site that can be transformed, when interacting with water, into an active configuration for unexpected water-enhanced proton shuttling to C═C bonds. In particular, we investigated B(OH)3 anchored to a Ni catalyst for hydrogenation of cyclohexene in an organic solvent, which showed in experiments an increased rate by 100 times when adding a small amount of water. Metadynamics simulations suggest that a B(OH)3–H2O cluster can form on Ni(111), which promotes the proton transfer in the first hydrogenation step, while the second hydrogenation is still driven by metal-mediated direct H-transfer. The recovery process of B(OH)3–H2O also involves a proton shuttling step. We find that the boric species on the surface serves as an electron reservoir and carries the negative charge to balance the positive charge in the proton transfer steps. This work thus provides fundamental insights into this dynamic transformation process of the metal–acid interface, which can in principle be applied to many other bifunctional systems for hydrogenating non-polar unsaturated groups by engineering the interfacial charge separation.

Sun, Shoutian↗
DOE OSTI2020

Optical Guiding in Meter-Scale Plasma Waveguides

In this work, we demonstrate a new highly tunable technique for generating meter-scale low density plasma waveguides. Such guides can enable laser-driven electron acceleration to tens of GeV in a single stage. Plasma waveguides are imprinted in hydrogen gas by optical field ionization induced by two time-separated Bessel beam pulses: The first pulse, a $J_0$ beam, generates the core of the waveguide, while the delayed second pulse, here a $J_8$ or $J_{16}$ beam, generates the waveguide cladding, enabling wide control of the guide’s density, depth, and mode confinement. We demonstrate guiding of intense laser pulses over hundreds of Rayleigh lengths with on-axis plasma densities as low as $N_{e0}$ ~ 5 × 10 16 cm –3 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Second Target Station Project (CHESS Technical Report)

CHESS is a direct geometry neutron spectrometer designed to detect and analyze weak signals intrinsic to small cross-sections (e.g., small mass, small magnetic moments or neutron absorbing materials). This instrument is optimized to enable unprecedented characterization of quantum materials, spin liquids, thermoelectric and battery materials, liquids, and soft matter. The ability to simultaneously measure dynamic processes over a wide energy range for very small samples will make CHESS the spectrometer of choice for the initial exploration of new materials. The broad dynamic range will also be well matched to measurements of relaxation processes and excitations in soft and biological matter. The 15 Hz repetition rate of STS enables use of multiple incident energies within a single source pulse, greatly expanding the information gained in a single experiment. An essential feature of CHESS is the capability for polarization analysis to separate nuclear from magnetic scattering or coherent from incoherent scattering in hydrogenous materials, and better understanding spin-anisotropic correlations. This instrument will employ advanced sample environments such as high-pressure cells, dilution refrigerators, high field cryo-magnets and polarization devices, as well as combinations of these, to solve problems at the forefront of materials research. CHESS will be one of the flagship spectrometers of the Second Target Station (STS), providing world leading capabilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1979

Numerical investigation of the perpendicular injector flow field in a hydrogen fueled scramjet

A computer program has been developed which numerically solves the full (elliptic) two-dimensional Navier-Stokes and specie equations near a slotted perpendicular hydrogen fuel injector in a scramjet engine. The program currently predicts the turbulent mixing of injected hydrogen fuel and air without reaction, and allows the study of separated regions of flow immediately preceding and following the injector as well as the complex shock-expansion structure produced by the injector in this region of the engine. Results are presented that describe the size of the separated regions near the injector as well as locations where ignition is likely to occur.

Drummond, J. P.↗
NASA NTRS1985

Diffusion in the chromosphere and the composition of the solar corona and energetic particles

Composition observations, in the solar photosphere, and in the upper transition region (TR) and corona imply a change of composition of the solar atmosphere somewhere between the photosphere and the upper TR. Heavy elements with first ionization potential (FIP) 9 eV (high-FIP element) are approx. 4 times less abundant in the TR and corona than in the photosphere, as compared to both hydrogen and heavy elements with lower low-FIP elements. A separation is suggested between neutral and ionized elements in a region where the high-FIP elements are mostly neutral, and the low-FIP elements ionized. This occurs in the chromosphere at altitudes above 600 km and below 2000 km above Photosphere. Whether the diffusion processes can explain the observed change in composition is investigated.

Vauclair, S.↗
NASA NTRS1988

Protogalaxies

It is argued that the observed sample of flat-spectrum galaxies seen in recent deep surveys must contain both early disk systems and early spheroid systems in order to match observed number counts if q sub 0 = 0.5. The low average density of neutral hydrogen in damped L-alpha systems at z = 2 - 3 separates the disk formation at z less than about 2 from spheroid formation at z greater than about 3. Based on color arguments, the period of spheroid formation is assigned to z = 4.

Cowie, Lennox L.↗
NASA NTRS1992

H-N2 interaction energies, transport cross sections, and collision integrals

The energies for the interaction of a hydrogen atom with a nitrogen molecule have been calculated for large separation distances using a complete-active-space self-consistent-field/externally contracted configuration interaction method. H-N2 transport cross sections and collision integrals have been calculated using sudden approximations and a semiclassical description of the scattering. The values of these quantities are found to be close to the corresponding values determined from the average (isotropic) potential energy. The collision integrals are applied to determine diffusion and viscosity coefficients; the theoretical diffusion agrees well with the measured data available from experiments at low temperatures.

Stallcop, James R.↗
NASA NTRS1993

Ab Initio Potential Energy Surface for H-H2

Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

Patridge, Harry↗
NASA NTRS2012

Stability Analysis of Intertank Formed Skin/Stringer Compression Panel with Simulated Damage

The External Tank (ET) is a component of the Space Shuttle launch vehicle that contains fuel and oxidizer. During launch, the ET supplies the space shuttle main engines with liquid hydrogen and liquid oxygen. In addition to supplying fuel and oxidizer, it is the backbone structural component of the Space Shuttle. It is comprised of a liquid hydrogen (LH2) tank and a liquid oxygen (LOX) tank, which are separated by an Intertank. The Intertank is a stringer-stiffened cylindrical structure with hat-section stringers that are roll formed from aluminum-lithium alloy Al-2090. Cracks in the Intertank stringers of the STS-133 ET were noticed after a November 5, 2010 launch attempt. The cracks were approximately nine inches long and occurred on the forward end of the Intertank (near the LOX tank), along the fastener line, and were believed to have occurred while loading the ET with the cryogenic propellants. These cracks generated questions about the structural integrity of the Intertank. In order to determine the structural capability of the Intertank with varying degrees of damage, a finite element model (FEM) simulating a 1995 compression panel test was analyzed and correlated to test data. Varying degrees of damage were simulated in the FEM, and non-linear stability analyses were performed. The high degree of similarity between the compression panel and the Intertank provided confidence that the ET Intertank would have similar capabilities.

Harper, David W.↗
NASA NTRS1997

Development of a Technique for Separating Raman Scattering Signals from Background Emission with Single-Shot Measurement Potential

A novel technique for extracting Q-branch Raman signals scattered by a diatomic species from the emission spectrum resulting from the irradiation of combustion products using a broadband excimer laser has been developed. This technique is based on the polarization characteristics of vibrational Raman scattering and can be used for both single-shot Raman extraction and time-averaged data collection. The Q-branch Raman signal has a unique set of polarization characteristics which depend on the direction of the scattering while fluorescence signals are unpolarized. For the present work, a calcite crystal is used to separate the horizonal component of a collected signal from the vertical component. The two components are then sent through a UV spectrometer and imaged onto an intensified CCD camera separately. The vertical component contains both the Raman signal and the interfering fluorescence signal. The horizontal component contains the fluorescence signal and a very weak component of the Raman signal; hence, the Raman scatter can be extracted by taking the difference between the two signals. The separation of the Raman scatter from interfering fluorescence signals is critically important to the interpretation of the Raman for cases in which a broadband ultraviolet (UV) laser is used as an excitation source in a hydrogen-oxygen flame and in all hydrocarbon flames. The present work provides a demonstration of the separation of the Raman scatter from the fluorescence background in real time.

Hartfield, Roy J., Jr.↗
DOE OSTI2020

Hydrogen migration at restructuring palladium–silver oxide boundaries dramatically enhances reduction rate of silver oxide

Heterogeneous catalysts are complex materials with multiple interfaces. A critical proposition in exploiting bifunctionality in alloy catalysts is to achieve surface migration across interfaces separating functionally dissimilar regions. Herein, we demonstrate the enhancement of more than 10 4 in the rate of molecular hydrogen reduction of a silver surface oxide in the presence of palladium oxide compared to pure silver oxide resulting from the transfer of atomic hydrogen from palladium oxide islands onto the surrounding surface formed from oxidation of a palladium-silver alloy. The palladium-silver interface also dynamically restructures during reduction, resulting in silver-palladium intermixing. This study clearly demonstrates the migration of reaction intermediates and catalyst material across surface interfacial boundaries in alloys with a significant effect on surface reactivity, having broad implications for the catalytic function of bimetallic materials.

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

Elucidating the Role of Hydrogen Bond Donor and Acceptor on Solvation in Deep Eutectic Solvents Formed by Ammonium/Phosphonium Salts and Carboxylic Acids

Deep eutectic solvents (DESs) constitute a rapidly emerging class of sustainable liquids that have been widely studied and employed in chemical separations, catalysis, and electrochemistry. The unique physicochemical and solvation properties of DESs can be highly tailored by choosing the appropriate hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD). Understanding the role of the HBA and HBD on the multiple solvation interactions in DESs is important to enable their judicious selection for particular applications. As such, this work constitutes the first study to exploit chromatography to measure solute–solvent interactions of DESs using a wide array of known probe molecules. The constituent components of 20 DESs, formed by ammonium and phosphonium-based salts and carboxylic acids, are systematically modulated to delineate the contribution of the HBA and HBD toward individual solvation properties. Solute–solvent interactions measured in this study are used to interpret and explain the performance of DESs in desulfurization of fuels and extraction of natural products. The results from this study can be used to predict and understand the performance of DESs in various chemical processes where solvation interactions heavily influence outcomes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Reaction engineering for materials processing in space: Reduction of ilmenite by hydrogen and carbon monoxide

Oxygen is a consumable material which needs to be produced continuously in most space missions. Its use for propulsion as well as life support makes oxygen one of the largest volume chemicals to be produced in space. Production of oxygen from lunar materials is of particular interest and is very attractive possibility. The kinetics and mechanism of reduction of ilmenite by carbon monoxide and hydrogen at 800 to 1100 C were investigated. The temporal profiles of conversion for carbon monoxide have a sigmoidal shape and indicate the presence of three different stages (induction, acceleration, and deceleration) during the reduction reaction. The apparent activation energy decreases from 18 kcal/mole at 10 percent conversion to 10 kcal/mole at 50 percent conversion. The reaction is first order with respect to carbon monoxide under the experimental conditions studied. Both SEM and EDX analysis show that the diffusion of Fe product away from the reaction front and through the TiO2 phase, followed by the nucleation and growth of a separate Fe phase are important steps affecting the process kinetics. The results from hydrogen reduction show that the mechanism of ilmenite reduction by hydrogen is similar to that by carbon monoxide. However, the titanium dioxide can be further reduced by hydrogen at 800 to 1000 C. The detailed comparison and theoretical modeling of both reduction processes is presented.

Zhao, Y.↗
DOE OSTI2021

Electron shuttle in the MOF derived TiO 2 /CuO heterojunction boosts light driven hydrogen evolution

Metal organic frameworks (MOFs) have emerged as a novel template to develop porous photocatalytic materials for solar fuel conversion. In this work, we report the synthesis, charge separation dynamics, and photocatalytic performance of the TiO 2 /CuO heterostructure derived from mixed-phase MOFs based on Ti and Cu metal nodes, which demonstrates significantly enhanced catalytic activity for the hydrogen evolution reaction (HER) compared to metal oxides derived from single node MOFs. More importantly, using transient absorption spectroscopy, we identified the specific role each component in the heterostructure plays and unravelled the key intermediate species that is responsible for the exceptional photocatalytic activity of the heterostructure. We found that the HER is initiated with ultrafast electron transfer (<150 fs) from the molecular photosensitizer to the conduction band of TiO 2 , where TiO 2 acts as an electron mediator and shuttles the electron to the CuO cocatalyst, facilitating charge separation and ultimately boosting the HER efficiency. Overall, these results not only demonstrate the great potential of using mixed-phase MOFs as templates to synthesize mesoporous heterostructure photocatalysts but also provide important insight into the HER mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Kinetics of hydrogen release from lunar soil

With increasing interest in a lunar base, there is a need for extensive examination of possible lunar resources. Hydrogen will be needed on a lunar base for many activities including providing fuel, making water, and serving as a reducing agent in the extraction of oxygen from its ores. Previous studies have shown the solar wind has implanted hydrogen in the lunar regolith and that hydrogen is present not only in the outer layer of soil but to considerable depths, depending on the sampling site. If this hydrogen is to be mined and used on the lunar surface, a number of questions need to be answered. How much energy must be expended in order to release the hydrogen from the soil. What temperatures must be attained, and how long must the soil be heated. This study was undertaken to provide answers to practical questions such as these. Hydrogen was determined using a Pyrolysis/GC technique in which hydrogen was released by heating the soil sample contained in a quartz tube in a resistance wire furnace, followed by separation and quantitative determination using a gas chromatograph with a helium ionization detector. Heating times and temperatures were varied, and particle separates were studied in addition to bulk soils. The typical sample size was 10 mg of lunar soil. All of the soils used were mature soils with similar hydrogen abundances. Pre-treatments with air and steam were used in an effort to find a more efficient way of releasing hydrogen.

Bustin, Roberta↗
DOE OSTI2022

Removal of Bond Sodium from Full-Length Unirradiated Fermi-1 Blanket Elements and Assembly via Melt-Drain-Evaporate Process

Equipment was designed, fabricated, tested, and operated in an inert atmosphere radiological glovebox at Idaho National Laboratory to demonstrate the removal of bond sodium from full-length unirradiated Fermi-1 radial blanket elements and an entire radial blanket assembly using a Melt-Drain-Evaporate process. A series of three runs was performed with individual and multiple radial Fermi-1 blanket elements, and a fourth run was conducted with an entire Fermi-1 radial blanket assembly. After each run, the depleted uranium alloy slugs in every element slid out of its cladding, mechanically exhibiting the effectual absence of bond sodium. Quantitative and further qualitative analyses of the treated Fermi-1 material revealed the substantive, if not complete, absence of sodium metal in blanket element components. Indeed, entire columns of depleted uranium alloy slugs and associated cladding from select treated elements were separately contacted with water to react with residual sodium metal on the element surfaces, forming hydrogen gas. Samples of the resultant gas were analyzed to quantify the hydrogen concentration, which correlated to a residual sodium metal content for the treated element. Accordingly, no detectable sodium metal (<7 µg) was found on the surfaces of multiple depleted uranium alloy slugs after removal from its cladding. Detectable sodium metal, ranging from 14 to 30 µg, was found on the surfaces of one separated column of slugs and two separated full-length cladding segments. Each element originally contained ~25 g of bond sodium, resulting in quantitative sodium metal removal efficiencies of =99.9998%. The remaining separated uranium alloy slugs and cladding segments from the four runs were piece-wise immersed in alcohol while videorecording possible gas bubble formation as an additional qualitative analysis for residual sodium metal on treated surfaces, which identified the predominant absence of sodium reactivity on the balance of treated Fermi-1 blanket material. The results of this demonstration substantiate a path forward for treatment and disposal of 34 metric tons heavy metal of irradiated sodium-bonded Fermi-1 blanket material currently stored at Idaho National Laboratory.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗