Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “oxygen diffusion”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ab Initio Insights to Metal Passivation: Diffusion and Defect Formation in Amorphous Zirconia and Alumina

Metal passivation refers to the formation of protective oxide films on metals, which shield them from further corrosion and oxidation, playing a crucial role in maintaining their stability. The mesoscopic Point Defect Model has successfully predicted passivity as a steady state process where oxide growth from oxygen vacancies at the metal/film interface competes with oxide dissolution at the film/environment interface. In this work, informed by the Point Defect Model parameters, we use first-principles calculations to calculate defect formation and atomic diffusion in amorphous materials and correlate these descriptors with the behavior and growth of the oxide film. Focusing on amorphous zirconia and alumina, we demonstrate that defect formation energies exhibit significant variability in amorphous systems. In alumina, vacancies dominate, with cation and anion vacancies occurring at comparable concentrations. Diffusion calculations for stoichiometric amorphous alumina and zirconia, as well as oxygen-deficient zirconia, reveal faster diffusion in the oxygen-deficient case, highlighting the impact of defects on transport. Comparison of calculated self-diffusion coefficients for the dominant defect species with experimentally measured oxide thicknesses shows a clear correlation, suggesting that first-principles-derived diffusivity information can serve as a key descriptor for surface passivation film growth.

Farnell, Mackinzie S. [University of California, B↗
NASA NTRS2017

Effect of Ram and Zenith Exposure on the Optical Properties of Polymers in Space

The temperature of spacecraft is influenced by the solar absorptance and thermal emittance of the external spacecraft materials. Optical and thermal properties can degrade over time in the harsh low Earth orbital (LEO) space environment where spacecraft external materials are exposed to various forms of radiation, thermal cycling, and atomic oxygen. Therefore, it is important to test the durability of spacecraft materials in the space environment. One objective of the Polymers and Zenith Polymers Experiments was to determine the effect of LEO space exposure on the optical properties of various spacecraft polymers. These experiments were flown as part of the Materials International Space Station Experiment 7 (MISSE 7) mission on the exterior of the International Space Station (ISS) for 1.5 years. Samples were flown in ram, wake or zenith directions, receiving varying amounts of atomic oxygen and solar radiation exposure. Total and diffuse reflectance and transmittance of flight and corresponding control samples were obtained post-flight using a Cary 5000 UV-Vis-NIR Spectrophotometer. Integrated air mass zero solar absorptance (s) of the flight and control samples were computed from the total transmittance and reflectance, and compared. The optical data are compared with similar polymers exposed to space for four years as part of MISSE 2, and with atomic oxygen erosion data, to help understand the degradation of these polymers in the space environment. Results show that prolonged space exposure increases the solar absorptance of some materials. Knowing which polymers remain stable will benefit future spacecraft design.

Yuanchun Li↗
NASA NTRS1993

The photophysics of monomeric bacteriochlorophylls c and d and their derivatives: properties of the triplet state and singlet oxygen photogeneration and quenching

Measurements of pigment triplet-triplet absorption, pigment phosphorescence and photosensitized singlet oxygen luminescence were carried out on solutions containing monomeric bacteriochlorophylls (Bchl) c and d, isolated from green photosynthetic bacteria, and their magnesium-free and farnesyl-free analogs. The energies of the pigment triplet states fell in the range 1.29-1.34 eV. The triplet lifetimes in aerobic solutions were 200-250 ns; they increased to 280 +/- 70 microseconds after nitrogen purging in liquid solutions and to 0.7-2.1 ms in a solid matrix at ambient or liquid nitrogen temperatures. Rate constants for quenching of the pigment triplet state by oxygen were (2.0-2.5) x 10(9) M-1 s-1, which is close to 1/9 of the rate constant for diffusion-controlled reactions. This quenching was accompanied by singlet oxygen formation. The quantum yields for the triplet state formation and singlet oxygen production were 55-75% in air-saturated solutions. Singlet oxygen quenching by ground-state pigment molecules was observed. Quenching was the most efficient for magnesium-containing pigments, kq = (0.31-1.2) x 10(9) M-1 s-1. It is caused mainly by a physical process of singlet oxygen (1O2) deactivation. Thus, Bchl c and d and their derivatives, as well as chlorophyll and Bchl a, combine a high efficiency of singlet oxygen production with the ability to protect photochemical and photobiological systems against damage by singlet oxygen.

NASA Discipline Number 52-30↗
NASA NTRS1985

Charge state distributions of oxygen and carbon in the energy range 1 to 300 keV/e observed with AMPTE/CCE in the magnetosphere

Observations of charge state distributions of oxygen and carbon are presented that were obtained with the charge-energy-mass spectrometer onboard the AMPTE/CCE spacecraft. Data were selected for two different local time sectors (apogee at 1300 LT and 0300 LT, respectively), three L-ranges (4-6, 6-8, and greater than 8), and quiet to moderately disturbed days (Kp less than or equal to 4). The charge state distributions reveal the existence of all charge states of oxygen and carbon in the magnetosphere. The relative importance of the different charge states strongly depends on L and much less on local time. The observations confirm that the solar wind and the ionosphere contribute to the oxygen population, whereas carbon only originates from the solar wind. The L-dependence of the charge state distributions can be interpreted in terms of these different ion sources and of charge exchange and diffusion processes that largely influence the distribution of oxygen and carbon in the magnetosphere.

Kremser, G.↗
NASA NTRS1993

Why does preferential diffusion strongly affect premixed turbulent combustion?

Combustion of premixed reactants in a turbulent flow is a classical but unresolved problem. The key problem is to explain the following data: the maximal turbulent and laminar burning velocities u(sub t) and u(sub L) occur at different equivalence ratios Phi. It is known that the equivalence ratio varies along a curved flame if molecular diffusivity D(sub fuel) does not equal D(sub oxygen). However, the mean flame radius of curvature is much larger than the laminar flame thickness delta-L. Therefore, significant influence of preferential diffusion should occur only if the flame propagation speed varies with flame curvature. This conclusion agrees with Zel'dovich's long-standing idea about the important role of leading points of a flame. The main objective of this paper is to prove Zel'dovich's hypothesis. An equation for the mean flame surface area density (MFSAD) is employed for this purpose. The second objective of this paper is to suggest a different approach to the derivation of the equation for MFSAD. It is based on the pdf equation for the reaction progress variable C and the relation between the pdf and MFSAD. This treatment suggests an entirely different closure assumption.

Kuznetsov, Vadim R.↗
NASA NTRS1997

High Temperature Degradation Mechanisms in Polymer Matrix Composites

Polymer matrix composites are increasingly used in demanding structural applications in which they may be exposed to harsh environments. The durability of such materials is a major concern, potentially limiting both the integrity of the structures and their useful lifetimes. The goal of the current investigation is to develop a mechanism-based model of the chemical degradation which occurs, such that given the external chemical environment and temperatures throughout the laminate, laminate geometry, and ply and/or constituent material properties, we can calculate the concentration of diffusing substances and extent of chemical degradation as functions of time and position throughout the laminate. This objective is met through the development and use of analytical models, coupled to an analysis-driven experimental program which offers both quantitative and qualitative information on the degradation mechanism. Preliminary analyses using coupled diffusion/reaction model are used to gain insight into the physics of the degradation mechanisms and to identify crucial material parameters. An experimental program is defined based on the results of the preliminary analysis which allows the determination of the necessary material coefficients. Thermogravimetric analyses are carried out in nitrogen, air, and oxygen to provide quantitative information on thermal and oxidative reactions. Powdered samples are used to eliminate diffusion effects. Tests in both inert and oxidative environments allow the separation of thermal and oxidative contributions to specimen mass loss. The concentration dependency of the oxidative reactions is determined from the tests in pure oxygen. Short term isothermal tests at different temperatures are carried out on neat resin and unidirectional macroscopic specimens to identify diffusion effects. Mass loss, specimen shrinkage, the formation of degraded surface layers and surface cracking are recorded as functions of exposure time. Geometry effects in the neat resin, and anisotropic diffusion effects in the composites, are identified through the use of specimens with different aspect ratios. The data is used with the model to determine reaction coefficients and effective diffusion coefficients. The empirical and analytical correlations confirm the preliminary model results which suggest that mass loss at lower temperatures is dominated by oxidative reactions and that these reaction are limited by diffusion of oxygen from the surface. The mechanism-based model is able to successfully capture the basic physics of the degradation phenomena under a wide range of test conditions. The analysis-based test design is successful in separating out oxidative, thermal, and diffusion effects to allow the determination of material coefficients. This success confirms the basic picture of the process; however, a more complete understanding of some aspects of the physics are required before truly predictive capability can be achieved.

Cunningham, Ronan A.↗
NASA NTRS1996

High Temperature Degradation Mechanisms in Polymer Matrix Composites

Polymer matrix composites are increasingly used in demanding structural applications in which they may be exposed to harsh environments. The durability of such materials is a major concern, potentially limiting both the integrity of the structures and their useful lifetimes. The goal of the current investigation is to develop a mechanism-based model of the chemical degradation which occurs, such that given the external chemical environment and temperatures throughout the laminate, laminate geometry, and ply and/or constituent material properties, we can calculate the concentration of diffusing substances and extent of chemical degradation as functions of time and position throughout the laminate. This objective is met through the development and use of analytical models, coupled to an analysis-driven experimental program which offers both quantitative and qualitative information on the degradation mechanism. Preliminary analyses using a coupled diffusion/reaction model are used to gain insight into the physics of the degradation mechanisms and to identify crucial material parameters. An experimental program is defined based on the results of the preliminary analysis which allows the determination of the necessary material coefficients. Thermogravimetric analyses are carried out in nitrogen, air, and oxygen to provide quantitative information on thermal and oxidative reactions. Powdered samples are used to eliminate diffusion effects. Tests in both inert and oxidative environments allow the separation of thermal and oxidative contributions to specimen mass loss. The concentration dependency of the oxidative reactions is determined from the tests in pure oxygen. Short term isothermal tests at different temperatures are carried out on neat resin and unidirectional macroscopic specimens to identify diffusion effects. Mass loss, specimen shrinkage, the formation of degraded surface layers and surface cracking are recorded as functions of exposure time. Geometry effects in the neat resin, and anisotropic diffusion effects in the composites, are identified through the use of specimens with different aspect ratios. The data is used with the model to determine reaction coefficients and effective diffusion coefficients. The empirical and analytical correlations confirm the preliminary model results which suggest that mass loss at lower temperatures is dominated by oxidative reactions and that these reaction are limited by diffusion of oxygen from the surface. The mechanism-based model is able to successfully capture the basic physics of the degradation phenomena under a wide range of test conditions. The analysis-based test design is successful in separating out oxidative, thermal, and diffusion effects to allow the determination of material coefficients. This success confirms the basic picture of the process; however, a more complete understanding of some aspects of the physics are required before truly predictive capability can be achieved.

Cunningham, Ronan A.↗
DOE OSTI2020

Universal Approach to Fabricating Graphene-Supported Single-Atom Catalysts from Doped ZnO Solid Solutions

Single-atom catalysts (SACs) have attracted widespread interest for many catalytic applications because of their distinguishing properties. However, general and scalable synthesis of efficient SACs remains significantly challenging, which limits their applications. Here we report an efficient and universal approach to fabricating a series of high-content metal atoms anchored into hollow nitrogen-doped graphene frameworks (M-N-Grs; M represents Fe, Co, Ni, Cu, etc.) at gram-scale. The highly compatible doped ZnO templates, acting as the dispersants of targeted metal heteroatoms, can react with the incoming gaseous organic ligands to form doped metal-organic framework thin shells, whose composition determines the heteroatom species and contents in M-N-Grs. We achieved over 1.2 atom % (5.85 wt %) metal loading content, superior oxygen reduction activity over commercial Pt/C catalyst, and a very high diffusion-limiting current (6.82 mA cm -2 ). Both experimental analyses and theoretical calculations reveal the oxygen reduction activity sequence of M-N-Grs. Additionally, the superior performance in Fe-N-Gr is mainly attributed to its unique electron structure, rich exposed active sites, and robust hollow framework: This synthesis strategy will stimulate the rapid development of SACs for diverse energy-related fields.

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

Adsorption, charge transfer and a coverage-driven transition of alkali metals on rutile TiO 2 (110)

The interaction of alkali metals with metal oxide surfaces is central to tuning surface reactivity in heterogeneous catalysis and photocatalysis. Here we present a comprehensive DFT+U study of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on the (110) surface of rutile TiO 2 . At low coverage (θ = 1/8), all alkali metals bind preferentially to bridging oxygen sites with adsorption energies in the range −4.06 to −3.33 eV, transferring nearly one full electron (0.92–0.99 |e|) to the substrate and inducing Ti 4+ → Ti 3+ reduction. The excess charge localizes preferentially at subsurface Ti sites in the form of small polarons. Diffusion barriers indicate facile motion along bridging-oxygen rows, whereas inter-row hopping is strongly hindered. Coverage effects were examined systematically for potassium: adsorption energy and charge transfer per K atom decrease monotonically with increasing θ. Strikingly, a sharp energy discontinuity occurs between θ = 4/8 and θ = 5/8 (ΔE ≈ 1 eV per atom), which we identify as a coverage-driven structural transition arising from steric packing constraints and enhanced K–K electrostatic repulsion once every (1×1) surface cell is occupied. This structural transition perfectly correlates with a dramatic drop in the work function down to an ultra-low minimum of 0.84 eV at θ=5/8, followed by a metallization- driven recovery at higher coverages. Ab initio molecular dynamics simulations confirm zigzag K arrangements at moderate coverage (θ = 1/3), while at high coverage (θ = 2/3) short-range K–K correlations emerge without long-range order. These results provide atomistic insight into the structure–activity relationships underlying alkali promotion effects on oxide-supported catalysts.

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

Computation Of Facilitated Transport of O2 In Hemoglobin

Report describes computations of unsteady facilitated transport of oxygen through liquid membrane of hemoglobin. Used here, "facilitated transport" means diffusion of permeant through membrane in which that diffusion enhanced by reversible chemical reaction between permeant and membrane. In this case, reversible reactions between hemoglobin and oxygen.

Davis, Sanford↗
DOE OSTI2025

Fast lithium ion diffusion in brownmillerite Li x Sr 2 Co 2 O 5

Transition metal oxides not only exhibits novel magnetic properties but also provides outstanding ionic transports. Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high hopping attempt frequency are the keys to achieve fast ion diffusion in solids. Taking advantage of the oxygen-vacancy channel in Li x Sr 2 Co 2 O 5 , we show that migration barriers of lithium ion are as small as 0.28–0.17 eV depending on the lithium concentration rates. Our first-principles calculation also investigated hopping attempt frequency and concluded the room temperature ionic diffusivity and ion conductivity are high as 10 −7 –10 −6 cm 2 s −1 and 10 −3 –10 −2 Scm −1 , respectively, which outperform most of perovskite-type, garnet-type, and sulfide Li-ion solid-state electrolytes. This work proves Li x Sr 2 Co 2 O 5 as a promising super-ionic conductor.

Crystallographic defects↗
NASA NTRS1993

A model of concurrent flow flame spread over a thin solid fuel

A numerical model is developed to examine laminar flame spread and extinction over a thin solid fuel in lowspeed concurrent flows. The model provides a more precise fluid-mechanical description of the flame by incorporating an elliptic treatment of the upstream flame stabilization zone near the fuel burnout point. Parabolic equations are used to treat the downstream flame, which has a higher flow Reynolds number. The parabolic and elliptic regions are coupled smoothly by an appropriate matching of boundary conditions. The solid phase consists of an energy equation with surface radiative loss and a surface pyrolysis relation. Steady spread with constant flame and pyrolysis lengths is found possible for thin fuels and this facilitates the adoption of a moving coordinate system attached to the flame with the flame spread rate being an eigen value. Calculations are performed in purely forced flow in a range of velocities which are lower than those induced in a normal gravity buoyant environment. Both quenching and blowoff extinction are observed. The results show that as flow velocity or oxygen percentage is reduced, the flame spread rate, the pyrolysis length, and the flame length all decrease, as expected. The flame standoff distance from the solid and the reaction zone thickness, however, first increase with decreasing flow velocity, but eventually decrease very near the quenching extinction limit. The short, diffuse flames observed at low flow velocities and oxygen levels are consistent with available experimental data. The maximum flame temperature decreases slowly at first as flow velocity is reduced, then falls more steeply close to the quenching extinction limit. Low velocity quenching occurs as a result of heat loss. At low velocities, surface radiative loss becomes a significant fraction of the total combustion heat release. In addition, the shorter flame length causes an increase in the fraction of conduction downstream compared to conduction to the fuel. These heat losses lead to lower flame temperatures, and ultimately, extinction. This extinction mechanism differs from that of blowoff, where the flame is unable to be stabilized due to the high flow velocity.

Ferkul, Paul V.↗
NASA NTRS1986

Radial diffusion and ion partitioning in the Io torus

A model is presented for radial diffusion and charge state partitioning of sulfur and oxygen ions in the Io torus, including effects of electron impact and charge exchange. When applied to Voyager 1 radial profiles of total ion flux tube content, the model shows that the ion residence time in the torus, tau(D), as defined in spectroscopic studies of ion partitioning, is related to the radial diffusion coefficient, D(LL), at L = 7 by tau(D) approximately 8/D(LL)(7). This result appears to bring spectroscopic estimates of the ion residence time (tau/D/ greater than about 60 to 100 days) into reasonable agreement with estimates of D(LL) from magnetospheric diffusion studies, D(LL) equals approximately 10 to the -6th/s.

Cheng, A. F.↗
NASA NTRS1994

Self-organized Spiral and Circular Waves in Premixed Gas Flames

A diffusive-thermal high Lewis number (Le) gas-phase oscillator has been observed in premixed flames using a lean mixture of butane and oxygen diluted with helium (Le approx. 3.0). This reactive-diffusive system exhibits both propagating radial pulsations and rotating spiral waves perhaps,analogous to those observed in other excitable media such as the Belousov-Zhabotinsky reaction.

Pealman, Howard G.↗
DOE OSTI2026

Point defects and impurities in fluorite PuO 2

The native surface oxide of plutonium plays a critical role in ensuring the stability and safe storage of the underlying metal; consequently, understanding the role of defects and impurities in determining the properties of the oxide layer is critical. Here, in this study, we use hybrid density-functional theory calculations to evaluate the electronic structure and defect chemistry of PuO 2 , the most stable of the native oxide phases, including both native and extrinsic defects. We find that oxygen vacancies (𝑉 O ) form readily in PuO 2 , as do polarons. Electron polarons (𝜂 − ) are the lowest-energy acceptor species in PuO 2 , while the charge compensating donor species will shift from 𝑉 O under O-poor conditions to hole polarons (𝜂 + ) under O-rich conditions. Nitrogen and fluorine can substitute readily for oxygen atoms under O-poor conditions, while fluorine can also incorporate in an interstitial configuration (F$^−_i$) under more O-rich conditions. Carbon and chlorine incorporation in PuO 2 will be very limited. We also evaluate the kinetic barriers for oxygen-related defects, which we find to diffuse readily when present. Our results provide valuable insights into the critical role and variable chemistry of point defects and impurities in PuO 2 , which in turn have important implications for the safe storage of the underlying metal layer. In short, exposure of freshly prepared plutonium to reactive nitrogen- and fluorine-containing contaminants should be avoided, while carbon- or chlorine-containing contaminants are less likely to incorporate readily into the oxide.

Materials science↗
NASA NTRS1976

Molecular oxygen measurements at 200 km from AE-D near winter solstice, 1975

Utilizing the fly-through mode, the open source neutral mass spectrometer on Atmosphere Explorer-D (AE-D) has measured O2 densities, as well as N2 densities and in situ neutral temperatures, at midmorning during winter solstice over the latitude range 90 degrees S to 90 degrees N. The expected seasonal variation in N2 was found at 200 km together with a more complex behavior in molecular oxygen than might be expected from a diffusive equilibrium model with constant lower boundary values. Under geomagnetically quiet conditions the equatorial 200 km value of O2 was about 1.7 x 10 to the 8th/cu cm. A local maximum in the 200 km O2 densities was found near 70 degrees N, where an average quiet time value was 2.5 x 10 to the 8th/cu cm, implying a 120 km density of 8.3 x 10 to the 10th/cu cm. The in situ temperature measurements confirm the presence of higher temperatures near 70 degrees N latitude, even during geomagnetically quiet conditions.

Kayser, D. C.↗