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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms

Harnessing aluminum oxidation energy requires navigating the particle's passivation shell composed of alumina. The shell is a barrier to aluminum oxidation but can also exothermically react with halogenated species and therefore contribute to the overall energy generated during aluminum particle combustion. Fluorination reactions with alumina have been studied because fluorine is abundant in binder formulations that commonly surround aluminum particles in an energetic mixture. However, iodine has emerged as an alternative halogenated-based binder or oxidizer because iodine gas provides ancillary benefits such as chemical neutralization of biological agents or sterilization of contaminated environments. Furthermore, this study used density functional theory (DFT) calculations to evaluate potential reaction pathways for aluminum–iodine combustion. Relative to fluorinated fragments such as HF and F – , the adsorption energies associated with HI and I– are nearly triple the exchange reaction energy available from fluorination reactions with alumina (–189 and –278 kJ mol –1 for HI and I – , respectively). However, exchange reactions between iodinated species and the alumina surface are energetically unfavorable. These results explain that through adsorption, alumina surface exothermic reactions with iodine are more energetic than with fluorine fragments. Experiments performed with differential scanning calorimetry (DSC) confirm the higher magnitude of energy generated for iodination compared with fluorination reactions with alumina. Additionally, strong adsorption energies can promote synthesis of new shell chemistries. Adsorption in solution will promote alumina dissolution and iodine precipitation reactions to produce hydroxyl complexes and iodinated species synthesized on the surface of the particle, thereby replacing alumina with alternative passivation shell chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Optimization of stochastic feature properties in laser powder bed fusion

Process parameter selection in laser powder bed fusion (LPBF) controls the as-printed dimensional tolerances, pore formation, surface quality and microstructure of printed metallic structures. Measuring the stochastic mechanical performance for a wide range of process parameters is cumbersome both in time and cost. As such, in this study, we overcome these hurdles by using high-throughput tensile (HTT) testing of over 250 dogbone samples to examine process-driven performance of strut-like small features, ~1 mm 2 in austenitic stainless steel (316 L). The output mechanical properties, porosity, surface roughness and dimensional accuracy were mapped across the printable range of laser powers and scan speeds using a continuous wave laser LPBF machine. Tradeoffs between ductility and strength are shown across the process space and their implications are discussed. While volumetric energy density deposited onto a substrate to create a melt-pool can be a useful metric for determining bulk properties, it was not found to directly correlate with output small feature performance.

316 L stainless steel↗
DOE OSTI2025

Mechanically induced thermal runaway severity analysis of Li-ion batteries and continuous energy release monitoring

The large-scale deployment of Li-ion batteries in stationary energy storage and electrical vehicle applications demands a strong focus on safety, particularly on the thermal runaway risk and severity evaluation. A standardized single-side mechanical indentation test protocol was developed to induce an internal short-circuit (ISC) and evaluate cells' thermal runaway severity at different state of charge (SOC). The observed hazard severity (OHS in five categories) and evaluated scores in this work have a comprehensive consideration of each cell's capacity, initial voltage, SOC, temperature and voltage change, allowing a better evaluation of the cells' thermal runaway potential. This method was applied to about 200 Li-ion batteries in order to build an extensive thermal runaway database covering various SOCs, capacities and chemistries. In this study, we monitored the transitions of stored electrochemical energy and applied mechanical energy into both thermal energy and acoustic emissions (AE). The surface temperature and mechanical failures were monitored by infrared imaging and AE to capture critical events within battery cells throughout the mechanical indentation tests. Furthermore, the initial temperature maps can predict two types of follow-up events: thermal runaway or gradual heat release via conduction. Analyzing each cell's severity, AEs, and leveraging the evolving database offer insights into predicting occurrences of thermal runaway. The test method, thermal runaway severity evaluation and prediction, and the corresponding database provide battery designers, manufacturers, and end-users a clear overview of Li-ion batteries' thermal runaway potential under mechanical abuse, advancing the safety design of Li-ion batteries.

Acoustic emission↗
DOE OSTI2021

Submonolayer Is Enough: Switching Reaction Channels on Pt/SiO 2 by Atomic Layer Deposition

The reaction mechanism of CO 2 with H 2 is studied on platinum nanoparticles supported on fumed silica. It is found that platinum nanoparticle size, reaction temperature, and metal oxide promoters play important roles in determining the reaction rate and the mechanism of forming surface carbonyl species. Metal oxide promoters consist of sub-monolayer titanium oxide or aluminum oxide overcoated onto the catalysts by atomic layer deposition (ALD). Furthermore, these alter the CO formation rate, influence the adsorption and desorption behavior, and switch the surface reaction channel from Eley-Rideal to Langmuir-Hinshelwood mechanism due to an enhancement of CO 2 affinity to the metal-metal oxide interface. At the temperatures relevant for catalytic turnover, ALD overcoating significantly increases catalytic activity in CO 2 hydrogenation to CH 4 and CO, while the identity of the oxide overcoat helps control product selectivity.

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

Surface-Doped Zinc Gallate Colloidal Nanoparticles Exhibit pH-Dependent Radioluminescence with Enhancement in Acidic Media

As abnormal acidic pH symbolizes dysfunctions of cells, it is highly desirable to develop pH-sensitive luminescent materials for diagnosing disease and imaging-guided therapy using high-energy radiation. Herein, we explored near-infrared-emitting Cr-doped zinc gallate ZnGa 2 O 4 nanoparticles (NPs) in colloidal solutions with different pH levels under X-ray excitation. Ultrasmall NPs were synthesized via a facile hydrothermal method by controlling the addition of ammonium hydroxide precursor and reaction time, and structural characterization revealed Cr dopants on the surface of NPs. The synthesized NPs exhibited different photoluminescence and radioluminescence mechanisms, confirming the surface distribution of activators. It was observed that the colloidal NPs emit pH-dependent radioluminescence in a linear relationship, and the enhancement reached 4.6-fold when pH = 4 compared with the colloidal NPs in the neutral solution. This observation provides a strategy for developing new biomaterials by engineering activators on the nanoparticle surfaces for potential pH-sensitive imaging and imaging-guided therapy using high-energy radiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

In-Space Propulsion Engine Architecture Based on Sublimation of Planetary Resources: From Exploration Robots to NED Mitigation

Volatile solids occur naturally on most planetary bodies including the Moon, Mars, asteroids and comets. Examples of recent discoveries include water ice, frozen carbon dioxide and hydrocarbons. The ability to utilize readily available resources for in-space propulsion and for powering surface systems during a planetary mission will help minimize the overall cost and extend the op.erational life of a mission. The utilization of volatile solids to achieve these goals is attractive for its simplicity. We have investigated the potential of subliming in situ volatiles and silicate minerals to power propulsion engines for a wide range of in-space applications where environmental conditions are favorable. This paper addresses the' practicality of using planetary solid volatiles as a power source for propulsion and surface systems by presenting results of modeling involving thermodynamic and physical mechanics calculations, and laboratory testing to measure the thrust obtained from ,a volatile solid engine (VSE). Applications of a VSE for planetary exploration are discussed as a means for propulsion and for mechanical actuators and surface mobility platforms.

Sibille, Laurent↗
NASA NTRS2018

Europa Clipper Preliminary Design Review Propellant Slosh Analysis

Propellant slosh was analyzed for both the oxidizer and the fuel for the Europa Clipper propulsion system. Slosh was examined for various fill fractions for cases where acceleration was on the order of magnitude of 10(exp -2) m/sq. s using the computational fluid dynamics software package STAR-CCM+ and at various fill fractions for cases where acceleration was on the order of magnitude of 10(exp -5) m/sq. s using Surface Evolver. Equivalent mechanical model parameters were derived from the CFD data using MATLAB for both the higher and the lower acceleration slosh cases. These parameters were plotted and can be used to interpolate mechanical model parameters at fill fractions not analyzed by CFD or Surface Evolver.

CFD↗
NASA NTRS1989

Structural materials for space applications

The long-term performance of structural materials in the space environment is a key research activity within NASA. The primary concerns for materials in low Earth orbit (LEO) are atomic oxygen erosion and space debris impact. Atomic oxygen studies have included both laboratory exposures in atomic oxygen facilities and flight exposures using the Shuttle. Characterization of atomic oxygen interaction with materials has included surface recession rates, residual mechanical properties, optical property measurements, and surface analyses to establish chemical changes. The Long Duration Exposure Facility (LDEF) is scheduled to be retrieved in 1989 and is expected to provide a wealth of data on atomic oxygen erosion in space. Hypervelocity impact studies have been conducted to establish damage mechanisms and changes in mechanical properties. Samples from LDEF will be analyzed to determine the severity of space debris impact on coatings, films, and composites. Spacecraft placed in geosynchronous Earth orbit (GEO) will be subjected to high doses of ionizing radiation which for long term exposures will exceed the damage threshold of many polymeric materials. Radiation interaction with polymers can result in chain scission and/or cross-linking. The formation of low molecular weight products in the epoxy plasticize the matrix at elevated temperatures and embrittle the matrix at low temperatures. This affects both the matrix-dominated mechanical properties and the dimensional stability of the composite. Embrittlement of the matrix at low temperatures results in enhanced matrix microcracking during thermal cycling. Matrix microcracking changes the coefficient of thermal expansion (CTE) of composite laminates and produces permanent length changes. Residual stress calculations were performed to estimate the conditions necessary for microcrack development in unirradiated and irradiated composites. The effects of UV and electron exposure on the optical properties of transparent polymer films were also examined to establish the optimum chemical structure for good radiation resistance. Thoughts on approaches to establishing accelerated testing procedures are discussed.

Tenney, Darrel R.↗
DOE OSTI2025

Correlating Nb-SRF Surface Processing with Evolution of Surface Electronic States

The few nanometers of the surface exposed to RF field plays a major role in defining the RF performance of superconducting cavities. Over the past two decades, several pioneering surface treatment and processing methods have emerged, enabling remarkable improvements in cavity performance by simultaneously achieving high Q with increasing Eacc. These processing methods include: thermal treatment under ultra-high vacuum (UHV) conditions across lo¬¬¬¬¬¬¬w-, mid-, and high-temperature ranges and high temperature treatments under controlled N2 atmosphere. These processes also produce distinct surface oxide configurations with different valence states, thicknesses, and uniformity, as well as different oxygen concentration profiles in bulk Nb. In this work, we are trying to understand how do surface-processing methods and the resulting oxide/oxygen profiles affect the electronic structure of surface and the mechanism of superconductivity? With the help of Fermilab’s in-house X-ray photoemission facility and, in collaboration with the synchrotron-based angle-resolved photoemission (ARPES) facility at Argonne National Laboratory, we are investigating how the valence band structure and density of states (DoS) near the Fermi level modify with different surface treatments. Our observations show that different surface-processing methods lead to distinct evolutions of the valence-band states near the Fermi level during the superconducting transition. This behavior suggests variations in Nb-O orbital hybridizations and points towards the possibility of different underlying mechanisms of superconductivity governed by the surface chemistry and oxide configuration. We also correlate these distinct superconducting mechanisms with RF cavity performance, specifically focusing on measured surface resistance, the nature of the Q-slope, and quench fields observed in SRF measurements. These results will enable us to identify the potential limiting factors and relevant controllable parameters that can be further optimized to improve the performance of SRF cavities.

Tripathi, Malvika [Fermilab]↗
DOE OSTI2021

Computational Investigation of the Role of Active Site Heterogeneity for aSupported Organovanadium(III) Hydrogenation Catalyst

A crucial consideration for supported heterogeneous catalysts is the nonuniformity of the active sites, particularly for supported organometallic catalysts. Standard spectroscopic techniques, such as X-ray absorption spectroscopy, reflect the nature of the most populated sites, which are often intrinsically structurally distinct from the most active catalytic sites. Additionally, with computational models, often, only a few representative structures are used to depict catalytic active sites on a surface, even though there are numerous observable factors of surface heterogeneity that contribute to the kinetically favorable active species. A previously reported study on the mechanism of a surface organovanadium-(III) catalyst [(SiO 2 )V III (Mes)(THF)] for styrene hydrogenation yielded two possible mechanisms: heterolytic cleavage and redox cycling. These two mechanistic scenarios are challenging to differentiate experimentally since the kinetic readouts of the catalyst are identical. To showcase the importance of modeling surface heterogeneity and its effect on catalytic activity, density functional theory (DFT) computational models of a series of potential active sites of [(SiO 2 )V III (Mes)(THF)] for the reaction pathways are applied in combination with kinetic Monte Carlo (kMC) simulations. Computed results were then compared to the previously reported experimental kinetic study: (1) DFT free-energy reaction pathways indicated the likely active site and pathway for styrene hydrogenation, a heterolytic cleavage pathway requiring a bare tripodal vanadium site. (2) From the kMC simulations, a mixture of different bond lengths from the support oxygen to the metal center was required to qualitatively describe the experimentally observed kinetic aspects of a supported organovanadium(III) catalyst for olefin hydrogenation. This work underscores the importance of modeling surface heterogeneity in computational catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Cooperative mechanisms behind nanoscale smoothing on metal surfaces: From adatom diffusion to step nucleation

Many technologies require stable or metastable surface morphology. Here, in this paper we study the factors that control the metastability of a common feature of rough surfaces: “hillocks.” We use low energy electron microscopy to follow the evolution of the individual atomic steps in hillocks on Pd(111). We show that the uppermost island in the stack often adopts a static, metastable configuration. Modeling this result shows that the degree of the metastability depends on the configuration of steps dozens of atomic layers lower. Our model allows us to link surface metastability to the atomic processes of surface evolution.

Fernandes Cauduro, Andre Luis↗
NASA NTRS1975

A surface-wave investigation of the rupture mechanism of the Gobi-Altai (4 December 1957) earthquake

Long period records of multiple Love waves from the 1957 earthquake in Mongolia at Pasadena are analyzed and compared to synthetic seismograms, generated by the method of Kanamori. A fit in the time domain shows that the records are not consistent with the previous solution, achieved through a frequency domain analysis of directivity. The solution asks for a shorter rupture of 270 km at a velocity of 3.5 km/s. The focal parameters are constrained by updating all the reported first motion and are found to be: Strike = 103 deg, Dip = 53 deg, Slip = 32 deg. A seismic moment of 1.8 10 to the 28th power dynes-cm is obtained. These figures are also consistent with a time domain analysis of Love waves at Palisades and Strasbourg, and of Rayleigh waves at Pasadena, with a directivity study of Love waves at Pasadena, and with static deformation and isoseismal data. A discussion is given of the relation between moment, magnitude and rupture area, and a comparison is made with other events in the same region: It is concluded that this earthquake does not exhibit an intra-plate behavior, but rather compares better with inter-plate events, such as the great Assam earthquake.

Okal, E. A.↗