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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Ignition and flame characteristics of cryogenic hydrogen releases

In this work, under-expanded cryogenic hydrogen jets were investigated experimentally for their ignition and flame characteristics. The test facility described herein, was designed and constructed to release hydrogen at a constant temperature and pressure, to study the dispersion and thermo-physical properties of cryogenic hydrogen releases and flames. In this study, a non-intrusive laser spark focused on the jet axis was used to measure the maximum ignition distance. The radiative power emitted by the corresponding jet flames was also measured for a range of release scenarios from 37 K to 295 K, 2–6 bar abs through nozzles with diameters from 0.75 to 1.25 mm. The maximum ignition distance scales linearly with the effective jet diameter (which scales as the square root of the stagnant fluid density). A 1-dimensional (stream-wise) cryogenic hydrogen release model developed previously at Sandia National Laboratories (although this model is not yet validated for cryogenic hydrogen) was exercised to predict that the mean mole fraction at the maximum ignition distance is approximately 0.14, and is not dependent on the release conditions. The flame length and width were extracted from visible and infra-red flame images for several test cases. The flame length and width both scale as the square root of jet exit Reynolds number, as reported in the literature for flames from atmospheric temperature hydrogen. As shown in previous studies for ignited atmospheric temperature hydrogen, the radiative power from the jet flames of cold hydrogen scales as a logarithmic function of the global flame residence time. The radiative heat flux from jet flames of cold hydrogen is higher than the jet flames of atmospheric temperature hydrogen, for a given mass flow rate, due to the lower choked flow velocity of low-temperature hydrogen. Lastly, this study provides critical information with regard to the development of models to inform the safety codes and standards of hydrogen infrastructure.

08 HYDROGEN↗
DOE OSTI2026

Atomic-scale vacancy engineering unlocks basal-plane catalytic activity in metallic WSe 2 for reversible oxygen electrocatalysis

Two-dimensional metallic transition metal dichalcogenides offer high electrical conductivity and large surface areas for electrocatalysis, yet their inherent basal planes are catalytically inert. Here, we present an atomic-scale vacancy engineering strategy to activate the basal surfaces of metallic WSe 2 for reversible oxygen electrocatalysis. This approach, based on intentionally designed substitutional metal doping, promotes the spontaneous formation of selenium vacancies while preserving the metallic 1 T′ phase, thereby creating highly reactive and oxygen-affinitive sites. Density functional theory calculations reveal that these vacancy-mediated metal complexes dramatically lower the energy barriers for initial oxygen adsorption, enabling dissociative oxygen adsorption. Operando and ex-situ spectroscopic analyses confirm that vacancy-mediated metal complexes transform into dynamic Se/W-oxide intermediates under operating conditions. Se/W-oxides on the surface experimentally and theoretically prove electrocatalytic activity and reversibility. Applying this strategy in lithium–oxygen batteries, the basal-plane activated WSe 2 shows high discharge capacities (9868 mA h g −1 , corresponding to 3947 mA h g$^{-1}_{cathode}$), impressive cycle retention over 550 cycles at 1000 mA h g −1 , and outstanding rate–capability over a wide current–density range (100–3000 mA g −1 ) during 256 cycles.

2D materials↗
DOE OSTI2023

A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts

An iterative approach utilizing density functional theory (DFT, PW91-GGA)-informed mean-field microkinetic models and reaction kinetics experiments is used to determine the reaction mechanism and the active site for formic acid (HCOOH, FA) decomposition over a Pd/C catalyst. Models parametrized using DFT energetics on clean Pd(100) and Pd(111) required large corrections to the DFT energetics for capturing our experimental data. Further, both Pd(111) and Pd(100) models predicted a high coverage of adsorbed CO (CO*), inconsistent with the assumption of a clean surface at which the rate parameters for these models were calculated. To better represent the active site under reaction conditions and explicitly account for the presence of CO*, subsequent microkinetic models were formulated using DFT energetics that were calculated on partially (5/9 ML) CO*-covered Pd (111) and (100) facets. Upon parameter adjustment, the resultant 5/9 ML CO*-covered Pd(100) model, although consistent in terms of CO* coverage, was unable to capture the dehydration path measured in the experiments and was, therefore, deemed not to offer an accurate representation of the active site for FA decomposition over Pd/C. In contrast, a partially CO*-covered Pd(111) model was better at representing the catalytic active site, as in addition to being consistent in terms of CO* coverages, it required small adjustments of the DFT parameters to accurately capture the experimental data set (both dehydrogenation and dehydration). Our results suggest that the reaction occurs via the spectroscopically elusive carboxyl (COOH*) intermediate and that spectator CO*-assisted decomposition pathways play an important role under typical experimental conditions. In addition, our study highlights the importance of striving for coverage self-consistent microkinetic models and for including spectator-assisted mechanisms in order to develop an improved picture of the active site under reaction conditions.

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

Informing air–carbon ablation modeling with theoretical calculations of atomic oxygen and nitrogen interacting with carbon surfaces

To understand the gas–surface chemistry above the thermal protection system of a hypersonic vehicle, it is necessary to map out the kinetics of key elementary reaction steps. In this work, extensive periodic density functional theory (DFT) calculations are performed to elucidate the interaction of atomic oxygen and nitrogen with both the basal plane and edge sites of highly oriented pyrolytic graphite (HOPG). Reaction energies and barriers are determined for adsorption, desorption, diffusion, recombination, and several reactions. These DFT results are compared with the most recent finite-rate model for air–carbon ablation. Our DFT results corroborated some of the parameters used in the model but suggest that further refinement may be necessary for others. The calculations reported here will help to establish a predictive kinetic model for the complex reaction network present under hypersonic flight conditions.

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

Particle charge distributions in the effluent of a flow-through atmospheric pressure low temperature plasma

Atmospheric pressure low-temperature plasmas are often utilized to perform particle synthesis, treatment, and removal. It is well-known that dust particles are highly negatively charged in these plasmas; however, little is known about dust particle charging behavior as particles leave the plasma volume and pass through the spatial afterglow region. In this work, monodisperse particles of various sizes and work functions were introduced into an atmospheric pressure radiofrequency capacitively coupled flow-through plasma. Dust particle electrical mobility distributions downstream of the flow-through plasma were measured utilizing a differential mobility analyzer in conjunction with a condensation particle counter at various gas flow velocities. Charge distributions were determined from the measured electrical mobility distributions. Experiments confirm that particles become less negatively charged, and even net-positively charged after leaving the plasma volume, with a distribution that follows a shifted Boltzmann charge distribution. Additionally, particle charge in the effluent of the flow-through plasma is negligibly dependent on work function but highly size and flow velocity dependent. Larger particles were shown to have a higher magnitude of charge under all studied conditions; however, particle polarity was switchable by varying gas flow velocity. The charging dynamics were simulated utilizing a constant number Monte Carlo model that accounts for electron temperature decay and the transition from ambipolar to free diffusion of electrons and ions in the spatial afterglow. Simulation results also suggest that, at the same flow velocity, larger particles obtain a greater magnitude of charge, negative or positive. Furthermore, the decrease in electron mobility and the difference between ion and electron convective loss rates create an ion-rich region in the plasma effluent that promotes ion–particle collisions and drives particle charge removal and even reversal of polarity. Larger particles more favorably collide with energetic species in these environments, which results in higher charge states.

atmospheric pressure low temperature plasma↗
DOE OSTI2015

Neutron-Irradiated Samples as Test Materials for MPEX

Plasma Material Interaction (PMI) is a major concern in fusion reactor design and analysis. The Material-Plasma Exposure eXperiment (MPEX) will explore PMI under fusion reactor plasma conditions. Samples with accumulated displacements per atom (DPA) damage produced by fast neutron irradiations in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) will be studied in the MPEX facility. This paper presents assessments of the calculated induced radioactivity and resulting radiation dose rates of a variety of potential fusion reactor plasma-facing materials (such as tungsten). The scientific code packages MCNP and SCALE were used to simulate irradiation of the samples in HFIR including the generation and depletion of nuclides in the material and the subsequent composition, activity levels, gamma radiation fields, and resultant dose rates as a function of cooling time. A challenge of the MPEX project is to minimize the radioactive inventory in the preparation of the samples and the sample dose rates for inclusion in the MPEX facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Putative Mixotrophic Nitrifying-Denitrifying Gammaproteobacteria Implicated in Nitrogen Cycling Within the Ammonia/Oxygen Transition Zone of an Oil Sands Pit Lake

Anthropogenically-impacted environments offer the opportunity to discover novel microbial species and metabolisms, which may be undetectable in natural systems. Here, a combined metagenomic and geochemical study in Base Mine Lake, Alberta, Canada, which is the only oil sands end pit lake to date, revealed that nitrification was performed by members from Nitrosomonadaceae, Chloroflexi and unclassified Gammaproteobacteria "MBAE14." While Nitrosomonadaceae and Chloroflexi groups were relatively abundant in the upper oxygenated zones, MBAE14 dominated the hypoxic hypolimnetic zones (approximately 30% of total microbial communities); MBAE14 was not detected in the underlying anoxic tailings. Replication rate analyses indicate that MBAE14 grew in metalimnetic and hypolimnetic water cap regions, most actively at the metalimnetic, ammonia/oxygen transition zone consistent with it putatively conducting nitrification. Detailed genomic analyses of MBAE14 evidenced both ammonia oxidation and denitrification into dinitrogen capabilities. However, the absence of known CO 2 -fixation genes suggests a heterotrophic denitrifying metabolism. Functional marker genes of ammonia oxidation ( amo and hao ) in the MBAE14 genome are homologous with those conserved in autotrophic nitrifiers, but not with those of known heterotrophic nitrifiers. We propose that this novel MBAE14 inhabits the specific ammonia-rich, oxygen and labile organic matter-limited conditions occurring in Base Mine Lake which selectively favors mixotrophic coupled nitrifier denitrification metabolism. Our results highlight the opportunities to better constrain biogeochemical cycles from the application of metagenomics to engineered systems associated with extractive resource sectors.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Research study: Thermal curtain permeability and thermal response test for SRB reentry

Nine inch diameter samples of the material which will provide thermal and acoustic protection between the nozzle and outer skirt on the space shuttle solid rocket boosters were subjected to heating tests to determine the porosity of the material and the thermal response to a step change in heating. For the porosity measurements a steady state flow of air at 70 F, 500 F, and 1000 F was passed through a sample of the curtain material and measurements of the flow rates were made at different pressure drops across the sample. For the transient measurements, a sample of the curtain material was subjected to a step change in temperature as air was passed through the sample. Measurements of the heat flow through the sample were made as a function of time after the input of the heat pulse. The sample consisted of three layers of curtain panels. Each panel was made of combinations of quartz and fiberglass cloth between which a fiberfrax filler material had been stitched. The hardware design and test procedures were described. Data are provided in engineering units for the flow conditions and and temperatures at which measurements were conducted.

Fuller, C. E.↗
NASA NTRS1992

Experimental measurement of the orbital paths of particles sedimenting within a rotating viscous fluid as influenced by gravity

Measurements were taken of the path of a simulated typical tissue segment or 'particle' within a rotating fluid as a function of gravitational strength, fluid rotation rate, particle sedimentation rate, and particle initial position. Parameters were examined within the useful range for tissue culture in the NASA rotating wall culture vessels. The particle moves along a nearly circular path through the fluid (as observed from the rotating reference frame of the fluid) at the same speed as its linear terminal sedimentation speed for the external gravitational field. This gravitationally induced motion causes an increasing deviation of the particle from its original position within the fluid for a decreased rotational rate, for a more rapidly sedimenting particle, and for an increased gravitational strength. Under low gravity conditions (less than 0.1 G), the particle's motion through the fluid and its deviation from its original position become negligible. Under unit gravity conditions, large distortions (greater than 0.25 inch) occur even for particles of slow sedimentation rate (less than 1.0 cm/sec). The particle's motion is nearly independent of the particle's initial position. Comparison with mathematically predicted particle paths show that a significant error in the mathematically predicted path occurs for large particle deviations. This results from a geometric approximation and numerically accumulating error in the mathematical technique.

Wolf, David A.↗
NASA NTRSDate not supplied

Particle Loading Tests on HEPA Flat Sheet Media at Sub-Ambient Pressures Using a Lunar Dust Simulant

When humans return to the moon under the NASA Artemis program, their activities on the lunar surface will inevitably lead to the intrusion of some level of lunar dust into the lander cabin. Therein the crew would be exposed to the potential hazards of lunar dust and the possibility of subsequent transfer into orbiting segments after docking. The spacecraft’s cabin filtration system will need to be effective at removing the airborne lunar dust to properly purify the breathable cabin air and minimize the spreading of the dust throughout the vehicle and orbital segments through the mission duration. The fine nature of the lunar dust will require high efficiency filtration, such as HEPA. A series of tests were performed in a specially designed recirculating sealed flow loop, for testing filter media and filter elements at the NASA Glenn Research Center. The flow loop was used to assess the performance and capacity of flat sheet filter media at representative cabin pressures using JSC-1AF lunar he filter media was measured as a function of accumulated particle mdust simulant and at high rates of particle loading. The pressure drop across tass load at ambient pressure and at two sub-ambient pressures, 0.0703MPa and 0.0565MPa, and at a media velocity that was scaled relative to its pleated configuration. The challenge particle flows were generated by a custom designed particle generator that introduces dispersed particles of the lunar simulant at high concentrations. An optical particle counting instrument provided filter efficiency measurements within the sealed environment. The pressure drop was found to increase linearly with the amount of dust load on the media, for all test conditions, while the starting pressure drop was found to be lower at the lowest sub-ambient pressure case. High filter efficiency was maintained after high particle loads on the media

Sub-ambient↗
DOE OSTI2022

Mechanism, thermochemistry, and kinetics of the reversible reactions: C 2 H 3 + H 2 ⇌ C 2 H 4 + H ⇌ C 2 H 5

High-level coupled cluster theory, in conjunction with Active Thermochemical Tables (ATcT) and E,J-resolved master equation calculations, was used in a study of the title reactions, which play an important role in the combustion of hydrocarbons. In the set of radical/radical reactions leading to soot formation in flames, the addition of H-atoms to alkenes is likely a common reaction, triggering the isomerization of complex hydrocarbons to aromatics. The heats of formation of C 2 H 3 , C 2 H 4 , and C 2 H 5 are established to be 301.26 ± 0.30 at 0 K (297.22 ± 0.30 at 298 K), 60.89 ± 0.11 (52.38 ± 0.11), and 131.38 ± 0.22 (120.63 ± 0.22) kJ mol -1 , respectively. The calculated rate constants from first principles agree well with experiments where they are available. Under conditions typical of high temperature combustion – where experimental work is very challenging with a consequent dearth of accurate data –here we provide high-level theoretical results for kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Movement Models to Predict Low‐Altitude Flight of Soaring Birds Using Look‐Ahead Environmental Factors

Advances in fine-scale movement modeling of soaring birds can aid efforts to understand and resolve the impacts of anthropogenic activities on such birds. Soaring birds often rely on underlying terrain and low-altitude updrafts to govern their flights at rotor-swept altitudes (≤ 200 m above ground level), which puts them at risk of collision with wind turbines. We developed a data-driven Markov model at 1-s resolution that predicts the fine-scale flight behavior of golden eagles (Aquila chrysaetos) as a function of ecological covariates at the current location as well as those within an eagle's line of sight. We only considered ecological covariates that are readily available in real-time (ground elevation and wind conditions). Latent factors (age, sex, species, behavioral intent, migratory status) were intentionally left out of the model. We calibrated the model using golden eagle telemetry data collected in two different ecoregions of the United States. Given a starting location, the calibrated model simulates multiple stochastic 3D paths to produce a time-explicit and spatially explicit risk map of turbine collisions. We discovered an empirical relation between the rate of change of heading and the orographic updraft conditions within an eagle's line of sight. Our model performed most effectively when predicting predominantly-soaring flights at rotor-swept altitudes during wind conditions in which turbines are likely to be operational. The calibrated model could be used in concert with automated eagle detection and turbine curtailment technologies. Specifically, once an eagle is detected by those systems, our model could then provide accurate predictions of turbines the eagle is likely to interact with in the near term.

17 WIND ENERGY↗
DOE OSTI2024

Stress-hybrid virtual element method on six-noded triangular meshes for compressible and nearly-incompressible linear elasticity

In this paper, we present a first-order Stress-Hybrid Virtual Element Method (SH-VEM) on six-noded triangular meshes for linear plane elasticity. Here, we adopt the Hellinger–Reissner variational principle to construct a weak equilibrium condition and a stress based projection operator. In each element, the stress projection operator is expressed in terms of the nodal displacements, which leads to a displacement based formulation. This stress-hybrid approach assumes a globally continuous displacement field while the stress field is discontinuous across each element. The stress field is initially represented by divergence-free tensor polynomials based on Airy stress functions, but we also present a formulation that uses a penalty term to enforce the element equilibrium conditions, referred to as the Penalty Stress-Hybrid Virtual Element Method (PSH-VEM). Numerical results are presented for PSH-VEM and SH-VEM, and we compare their convergence to the composite triangle FEM and B-bar VEM on benchmark problems in linear elasticity. The SH-VEM converges optimally in the L 2 norm of the displacement, energy seminorm, and the L 2 norm of hydrostatic stress. Furthermore, the results reveal that PSH-VEM converges in most cases at a faster rate than the expected optimal rate, but it requires the selection of a suitably chosen penalty parameter.

42 ENGINEERING↗
DOE OSTI2017

Mechanistic Probes of Zeolitic Imidazolate Framework for Photocatalytic Application

In this work, we report a zeolitic imidazolate framework (ZIF-67) with remarkable activity for hydrogen evolution reaction (HER) of 40,500 μmol H 2 /g MOF, which is, to the best of our knowledge, the highest activity achieved by any MOF system. This result necessitated assessment of its atomic-scale mechanistic function for HER using advanced spectroscopy techniques including time-resolved optical (OTA) and in situ X-ray absorption (XAS) spectroscopy. Through the correlation of OTA results with catalytic performance, we demonstrated that the electron transfer (ET) rather than energy transfer (ENT) pathway between photosensitizer and ZIF-67 is the key factor that controls the efficiency of HER activity, as HER activity that undergoes ET pathway is 3 orders of magnitude higher than that of ENT process. Here, using in situ XAS, we unraveled the spectral features for key intermediate species which are likely responsible for the rate determining process under turn over conditions. Finally, this work represents an original approach to study porous ZIF materials at the molecular level using advanced spectroscopic techniques, providing unprecedented insights into the photoactive nature of ZIF frameworks.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Revealing the Dynamics and Roles of Iron Incorporation in Nickel Hydroxide Water Oxidation Catalysts

We report the surface of an electrocatalyst undergoes dynamic chemical and structural transformations under electro-chemical operating conditions. There is a dynamic exchange of metal cations between the electrocatalyst and electrolyte. Understanding how iron in the electrolyte gets incorporated in the nickel hydroxide electrocatalyst is critical for pinpointing the roles of Fe during water oxidation. Here, we report that iron incorporation and oxygen evolution reaction (OER) are highly coupled, especially at high working potentials. The iron incorporation rate is much higher at OER potentials than that at the OER dormant state (low potentials). At OER potentials, iron incorporation favors electrochemically more reactive edge sites, as visualized by synchrotron X-ray fluorescence microscopy. Using X-ray absorption spectroscopy and density functional theory calculations, we show that Fe incorporation can suppress the oxidation of Ni and enhance the Ni reducibility, leading to improved OER catalytic activity. Our findings provide a holistic approach to understanding and tailoring Fe incorporation dynamics across the electrocatalyst-electrolyte interface, thus controlling catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Derivation of a Markov state model of the dynamics of a protein-like chain immersed in an implicit solvent

A Markov state model of the dynamics of a protein-like chain immersed in an implicit hard sphere solvent is derived from first principles for a system of monomers that interact via discontinuous potentials designed to account for local structure and bonding in a coarse-grained sense. The model is based on the assumption that the implicit solvent interacts on a fast time scale with the monomers of the chain compared to the time scale for structural rearrangements of the chain and provides sufficient friction so that the motion of monomers is governed by the Smoluchowski equation. A microscopic theory for the dynamics of the system is developed that reduces to a Markovian model of the kinetics under well-defined conditions. Microscopic expressions for the rate constants that appear in the Markov state model are analyzed and expressed in terms of a temperature-dependent linear combination of escape rates that themselves are independent of temperature. Excellent agreement is demonstrated between the theoretical predictions of the escape rates and those obtained through simulation of a stochastic model of the dynamics of bond formation. Finally, the Markov model is studied by analyzing the eigenvalues and eigenvectors of the matrix of transition rates, and the equilibration process for a simple helix-forming system from an ensemble of initially extended configurations to mainly folded configurations is investigated as a function of temperature for a number of different chain lengths. For short chains, the relaxation is primarily single-exponential and becomes independent of temperature in the low-temperature regime. The profile is more complicated for longer chains, where multi-exponential relaxation behavior is seen at intermediate temperatures followed by a low temperature regime in which the folding becomes rapid and single exponential. It is demonstrated that the behavior of the equilibration profile as the temperature is lowered can be understood in terms of the number of relaxation modes or “folding pathways” that contribute to the evolution of the state populations.

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

Application of MELCOR for Simulating Molten Salt Reactor Accident Source Terms

Molten Salt Reactor (MSR) systems can be divided into two basic categories: liquid-fueled MSRs in which the fuel is dissolved in the salt, and solid-fueled systems such as the Fluoride-salt-cooled High-temperature Reactor (FHR). The molten salt provides an impediment to fission product release as actinides and many fission products are soluble in molten salt. Nonetheless, under accident conditions, some radionuclides may escape the salt by vaporization and aerosol formation, which may lead to release into the environment. Here, we present recent enhancements to MELCOR to represent the transport of radionuclides in the salt and releases from the salt. Some soluble but volatile radionuclides may vaporize and subsequently condense to aerosol. Insoluble fission products can deposit on structures. Thermochimica, an open-source Gibbs Energy Minimization (GEM) code, has been integrated into MELCOR. With the appropriate thermochemical database, Thermochimica provides the solubility and vapor pressure of species as a function of temperature, pressure, and composition, which are needed to characterize the vaporization rate and the state of the salt with fission products. Since thermochemical databases are still under active development for molten salt systems, thermodynamic data for fission product solubility and vapor pressure may be user specified. This enables preliminary assessments of fission product transport in molten salt systems. In this paper, we discuss modeling of soluble and insoluble fission product releases in a MSR with Thermochimica incorporated into MELCOR. Separate-effects experiments performed as part of the Molten Salt Reactor Experiment in which radioactive aerosol was released are discussed as needed for determining the source term.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗