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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Computational Study of Oxidative Etch Pitting in FiberForm and the Effect on Its Material Properties

Erosion of carbon due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface, and have much higher reactivity compared to average non-defective sites. Thus, these active sites are first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective and increase their reactivity, thus leading to the localized carbon removal around these “active” sites. In this manner, these highly reactive defective sites serve as nucleation sites for the formation and growth of etch pits with potentially detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, a commonly used base material within many thermal protection system materials (TPS). The microstructure of virgin FiberForm obtained directly from X-ray microtomography experiments is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported within the Porous Microstructure Analysis (PuMA) software and various material properties such as elasticity, thermal conductivity, and permeability are computed. The variation of these properties as a result of the complex evolution of the surface topology due to etch pit formation is studied and analyzed. Furthermore, the effect of pitting is compared to the case of shrinking fibers, which has been the standard for modelling ablation of carbon structures; and significant differences are observed. Thus, such a physically realistic modeling of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to etch pit growth. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

Carbon Ablators↗
NASA NTRSDate not supplied

Computational Study of Oxidative Etch Pitting in FiberForm and the Effect on Its Material Properties

Erosion of carbon due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface, and have much higher reactivity compared to average non-defective sites. Thus, these active sites are first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective and increase their reactivity, thus leading to the localized carbon removal around these “active” sites. In this manner, these highly reactive defective sites serve as nucleation sites for the formation and growth of etch pits with potentially detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, a commonly used base material within many thermal protection system materials (TPS). The microstructure of virgin FiberForm obtained directly from X-ray microtomography experiments is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported within the Porous Microstructure Analysis (PuMA) software and various material properties such as elasticity, thermal conductivity, and permeability are computed. The variation of these properties as a result of the complex evolution of the surface topology due to etch pit formation is studied and analyzed. Furthermore, the effect of pitting is compared to the case of shrinking fibers, which has been the standard for modelling ablation of carbon structures; and significant differences are observed. Thus, such a physically realistic modeling of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to etch pit growth. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

Carbon Ablators↗
DOE OSTI2017

Modeling radionuclide migration from underground nuclear explosions

The travel time of radionuclide gases to the ground surface in fracture rock depends on many complex factors. Numerical simulators are the most complete repositories of knowledge of the complex processes governing radionuclide gas migration to the ground surface allowing us to verify conceptualizations of physical processes against observations and forecast radionuclide gas travel times to the ground surface and isotopic ratios

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Surface Preparation Techniques for Adhesive Bonding of Aluminum and Copper

Adhesive bonding is a commonly used technique to join different parts or structures. The bonding is attributed surface adhesion. Adhesion is defined by the ASTM as “the state in which two surfaces are held together by interfacial forces which consist of valence force or interlocking action or both.” Both of these are highly dependent on the surface conditions, which makes the surface preparation very critical to the performance of adhesive bonding. Obtaining a strong adhesive bond requires various considerations. Wegman and Levi describe several key steps of adhesive bonding that are summarized here: receiving materials, knowledge of the fabrication process for the parts, mating the parts to be bonded, and surface preparation. Among all these steps, surface preparation is usually the most critical, complex, and frequently neglected step in the bonding sequence. Surface preparation can remove the intermediate surface, paint, rust or oxide layer. Different materials including adherents, adhesives, and chemicals require different surface preparation techniques but in general, the surface preparation needs to consider the cleanliness, roughness, and functionality of the surface. Adhesive bonding techniques specific to Aluminum and Copper are highlighted.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Titan's Surface from Cassini RADAR SAR and High Resolution Radiometry Data of the First Five Flybys

The first five Titan flybys with Cassini's Synthetic Aperture RADAR (SAR) and radiometer are examined with emphasis on the calibration and interpretation of the high-resolution radiometry data acquired during the SAR mode (SAR-radiometry). Maps of the 2-cm wavelength brightness temperature are obtained coincident with the SAR swath imaging, with spatial resolution approaching 6 km. A preliminary calibration shows that brightness temperature in these maps varies from 64 to 89 K. Surface features and physical properties derived from the SAR-radiometry maps and SAR imaging are strongly correlated; in general, we find that surface features with high radar reflectivity are associated with radiometrically cold regions, while surface features with low radar reflectivity correlate with radiometrically warm regions. We examined scatterplots of the normalized radar cross-section sigma(exp o) versus brightness temperature, finding differing signatures that characterize various terrains and surface features. Implications for the physical and compositional properties of these features are discussed. The results indicate that volume scattering is important in many areas of Titan's surface, particularly Xanadu, while other areas exhibit complex brightness temperature variations consistent with variable slopes or surface material and compositional properties.

Titan↗
DOE OSTI2017

Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning

A newly-developed detailed mechanism of soot oxidation was tested against experimental observations. The computations were performed at an atomistic level and with a detailed consideration of soot particle surface sites. Several additional reactions were investigated theoretically and one of them, oxidation of embedded five-member rings by O atoms, was included in the model. Here, the primary focus of the study was on the high-temperature shock-tube experiments of Roth et al. (1991). The reaction model was able to reproduce the experimental results, but required coupling to particle nanostructure: partial oxidation of PAH molecules and the decrease in PAH initial sizes along the oxidation path. The principle reaction mechanism was identified to be the formation of oxyradicals, their decomposition, formation of hard-to-oxidize embedded five-member rings, and oxidation of the latter predominantly by O atoms. The analysis identified O as the most effective oxidizer of the embedded five-member rings, which thus controls the rate of the overall oxidation. The model thus predicts fast oxidation during a brief initial period followed by a slow-oxidation one. The model of partial oxidation of an aromatic molecule and switching to the next intact molecule suggests pore formation and subsequent inner particle burning. We also investigated the ability of the present model to reproduce recent measurements of soot oxidation rates performed by Camacho et al. (2015) at about 1000 K. The initial reaction model failed to predict these results, and no adjustment could reconcile the differences. The only way to bring the model to experimental values was by assuming a catalytic decomposition of water on the reactor wall supplying additional radicals, H and OH, to the reacting gas mixture. Additional chemistry, oxidation through complex formation at neighboring surface sites, was required to fully reproduce the experimental observations. These additional reactions were found to play no role in the high-temperature simulations, nor were they sufficient to reproduce the low-temperature experiment on their own, without the assumed catalytic decomposition of water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

Jaffe, R. L.↗
DOE OSTI2018

Mechanism of Benzene Tribopolymerization on the RuO 2 (110) Surface

A tribopolymer formed on the contacts of microelectromechanical and nanoelectromechanical system (MEMS-NEMS) devices is a major concern hampering their practical use in information technology. Conductive metal oxides, such asRuO 2 and RuO 3 , have been regarded as promising candidate materials for MEMS-NEMS contacts due to their conductivity, hardness, and relatively chemically inert surfaces. However, recent experimental works demonstrate that trace amounts of a polymer could still form on RuO 2 surfaces. We demonstrate the mechanism of this class of unexpected tribopolymer formation by conducting density-functional-theory-based computational compression experiments with benzene as the contamination gas. First, mechanical force during compression changes the benzene molecules from slightly physisorbed to strongly chemisorbed. Further compression causes deformation and chemical linkage of the benzene molecules. Finally, the two contacts detach, with one having a complex organic molecule attached and the other a more reactive surface. The complex organic molecule, which has an oxabicyclic segment, can be viewed as the rudiment of a tribopolymer, and the more reactive surface can trigger the next adsorption-reaction-tribopolymer formation cycle. Based on these results, we also predict tribopolymer formation rates by using transition-state theory and the second-order rate law. We promote a deeper understanding of tribopolymer formation (especially on metal oxides) and provide strategies for suppressing tribopolymerization.

36 MATERIALS SCIENCE↗
DOE OSTI2014

First-principles binary diffusion coefficients for H, H 2 and four normal alkanes + N 2

Collision integrals related to binary (dilute gas) diffusion are calculated classically for six species colliding with N 2 . The most detailed calculations make no assumptions regarding the complexity of the potential energy surface, and the resulting classical collision integrals are in excellent agreement with previous semiclassical results for H + N 2 and H 2 + N 2 and with recent experimental results for C n H 2n+2 + N 2 , n = 2–4. The detailed classical results are used to test the accuracy of three simplifying assumptions typically made when calculating collision integrals: (1) approximating the intermolecular potential as isotropic, (2) neglecting the internal structure of the colliders (i.e., neglecting inelasticity), and (3) employing unphysical R –12 repulsive interactions. The effect of anisotropy is found to be negligible for H + N 2 and H 2 + N 2 (in agreement with previous quantum mechanical and semiclassical results for systems involving atomic and diatomic species) but is more significant for larger species at low temperatures. For example, the neglect of anisotropy decreases the diffusion coefficient for butane + N 2 by 15% at 300 K. The neglect of inelasticity, in contrast, introduces only very small errors. Approximating the repulsive wall as an unphysical R –12 interaction is a significant source of error at all temperatures for the weakly interacting systems H + N 2 and H 2 + N 2 , with errors as large as 40%. For the normal alkanes in N 2 , which feature stronger interactions, the 12/6 Lennard–Jones approximation is found to be accurate, particularly at temperatures above –700 K where it predicts the full-dimensional result to within 5% (although with somewhat different temperature dependence). Overall, the typical practical approach of assuming isotropic 12/6 Lennard–Jones interactions is confirmed to be suitable for combustion applications except for weakly interacting systems, such as H + N 2 . For these systems, anisotropy and inelasticity can safely be neglected but a more detailed description of the repulsive wall is required for quantitative predictions. Moreover, a straightforward approach for calculating effective isotropic potentials with realistic repulsive walls is described. An analytic expression for the calculated diffusion coefficient for H + N 2 is presented and is estimated to have a 2-sigma error bar of only 0.7%.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Surface transport processes in charged porous media

Surface transport processes are important in chemistry, colloidal sciences, engineering, biology, and geophysics. Natural or externally produced charges on surfaces create electrical double layers (EDLs) at the solid-liquid interface. The existence of the EDLs produces several complex processes including bulk and surface transport of ions. In this work, a model is presented to simulate bulk and transport processes in homogeneous porous media comprising big pores. It is based on a theory for capacitive charging by ideally polarizable porous electrodes without Faradaic reactions or specific adsorption of ions. A volume averaging technique is used to derive the averaged transport equations in the limit of thin electrical double layers. Description of the EDL between the electrolyte solution and the charged wall is accomplished using the Gouy-Chapman-Stern (GCS) model. The surface transport terms enter into the average equations due to the use of boundary conditions for diffuse interfaces. Two extra surface transports terms appear in the closed average equations. One is a surface diffusion term equivalent to the transport process in non-charged porous media. The second surface transport term is a migration term unique to charged porous media. The effective bulk and transport parameters for isotropic porous media are calculated solving the corresponding closure problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Comparison of Continuous-Wave CO2 Lidar Calibration by use of Earth-Surface Targets in Laboratory and Airborne Measurements

Backscatter of several Earth surfaces was characterized in the laboratory as a function of incidence angle with a focused continuous-wave 9.1 micro meter CO2 Doppler lidar for use as possible calibration targets. Some targets showed negligible angular dependence, while others showed a slight increase with decreasing angle. The Earth-surface signal measured over the complex Californian terrain during a 1995 NASA airborne mission compared well with laboratory data. Distributions of the Earth's surface signal shows that the lidar efficiency can be estimated with a fair degree of accuracy, preferably with uniform Earth-surface targets during flight for airborne or space-based lidar.

Jarzembski, Maurice A.↗
NASA NTRS2021

Supraglacial River Forcing of Subglacial Water Storage and Diurnal Ice Sheet Motion

Surface melting impacts ice sheet sliding by supplying water to the bed, but subglacial processes driving ice accelerations are complex. We examine linkages between surface runoff, transient subglacial water storage, and short-term ice motion from 168 consecutive hourly measurements of meltwater discharge (moulin input) and GPS-derived ice surface motion for Rio Behar, a ∼60 sq. km moulin-terminating supraglacial river catchment on the southwest Greenland Ice Sheet. Short-term accelerations in ice speed correlate strongly with lag-corrected measures of supraglacial river discharge (r = 0.9, τ = 0.7, p < 0.01). Though our 7 days record cannot address seasonal-scale forcing, diurnal ice accelerations align with normalized differenced supraglacial and proglacial discharge, a proxy for subglacial storage change, better than GPS-derived ice surface uplift. These observations counter theoretical steady state basal sliding laws and suggest that moulin and proglacially induced fluctuations in subglacial water storage, rather than absolute subglacial water storage, drive short-term ice accelerations.

Glacial↗
DOE OSTI2022

Reaction processes at step edges on S-decorated Cu(111) and Ag(111) surfaces: MD analysis utilizing machine learning derived potentials

We report a variety of complexation, reconstruction, and sulfide formation processes can occur at step edges on the {111} surfaces of coinage metals (M) in the presence of adsorbed S under ultra-high vacuum conditions. Given the cooperative many-atom nature of these reaction processes, Molecular Dynamics (MD) simulation of the associated dynamics is instructive. However, only quite restricted Density Functional Theory (DFT)-level ab initio MD is viable. Thus, for M = Ag and Cu, we instead utilize the DeePMD framework to develop machine-learning derived potentials, retaining near-DFT accuracy for the M–S systems, which should have broad applicability. These potentials are validated by comparison with DFT predictions for various key quantities related to the energetics of S on M(111) surfaces. The potentials are then utilized to perform extensive MD simulations elucidating the above diverse restructuring and reaction processes at step edges. Key observations from MD simulations include the formation of small metal–sulfur complexes, especially MS 2 ; development of a local reconstruction at A-steps featuring an S-decorated {100} motif; and 3D sulfide formation. Additional analysis yields further information on the kinetics for metal–sulfur complex formation, where these complexes can strongly enhance surface mass transport, and on the propensity for sulfide formation.

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

A coupled equilibrium boundary layer model with stable water isotopes and its application to local water recycling

The contribution of evapotranspiration (ET) to regional precipitation, known as “local water recycling”, is a key process in the water cycle that can affect water management. However, the amount of planetary boundary layer (PBL) moisture that arises from ET is highly uncertain due to complex atmosphere and land surface conditions. In this study, an idealized two-layer equilibrium boundary layer model was coupled with a stable water isotope module including HDO and H 2 18 O to constrain PBL growing season water transport processes. The model was validated using turbulent heat fluxes and isotope ratios of water vapor (δ m ) and precipitation (δ P ) measured at a cropland site and a nearby tall tower in the Upper Midwest, United States. The results show that the PBL equilibrium features of δ m and δ P are well-constrained by thermal and moisture equilibrium in the PBL. For this study region, the summer values of rain evaporation fraction (f) and local water recycling ratio (LRR) are estimated to be 0.09 and 0.29 ± 0.12, respectively. The summer LRR values for the years 2006–2010 were 0.35, 0.36, 0.17, 0.29, and 0.29, respectively. The small value of LRR in 2008 corresponded to a drought condition with the lowest precipitation and second lowest ET among the five years. The summer magnitude of the amount effect is –2.8‰ (mm day –1 ) –1 and –0.8‰ (mm day –1 ) –1 for HDO and H 2 18 O, respectively. The local water recycling is identified as a significant factor influencing the continental isotope effect. Cropland has likely changed the regional LRR by –7.6 to 19.5% under different pre-agriculture land use scenarios. In conclusion, the feedback processes revealed here indicate that local water recycling is expected to be weakened under drought conditions, but it will be enhanced if irrigation is applied more intensely with more frequent drought events as the climate continues to warm.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

SHOU4 Proteins Regulate Trafficking of Cellulose Synthase Complexes to the Plasma Membrane

Cell walls play critical roles in plants, regulating tissue mechanics, defining the extent and orientation of cell expansion, and providing a physical barrier against pathogen attack. Cellulose microfibrils, which are synthesized by plasma membrane-localized cellulose synthase (CESA) complexes, are the primary load-bearing elements of plant cell walls. Cell walls are dynamic structures that are regulated in part by cell wall integrity (CWI)-monitoring systems that feed back to modulate wall properties and the synthesis of new wall components. Several receptor-like kinases have been implicated as sensors of CWI, including the FEI1/FEI2 receptor-like kinases. Here, we characterize two genes encoding novel plant-specific plasma membrane proteins (SHOU4 and SHOU4L) that were identified in a suppressor screen of the cellulose-deficient fei1 fei2 mutant. shou4 shou4l double mutants display phenotypes consistent with elevated levels of cellulose, and elevated levels of non-crystalline cellulose are present in this mutant. Disruption of SHOU4 and SHOU4L increases the abundance of CESA proteins at the plasma membrane as a result of enhanced exocytosis. In conclusion, the SHOU4/4L N-terminal cytosolic domains directly interact with CESAs. Our results suggest that the SHOU4 proteins regulate cellulose synthesis in plants by influencing the trafficking of CESA complexes to the cell surface.

09 BIOMASS FUELS↗
DOE OSTI2016

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model

In multiscale modeling of heterogeneous catalytic processes, one crucial point is the solution of a Markovian master equation describing the stochastic reaction kinetics. Usually, this is too high-dimensional to be solved with standard numerical techniques and one has to rely on sampling approaches based on the kinetic Monte Carlo method. In this study we break the curse of dimensionality for the direct solution of the Markovian master equation by exploiting the Tensor Train Format for this purpose. The performance of the approach is demonstrated on a first principles based, reduced model for the CO oxidation on the RuO{sub 2}(110) surface. We investigate the complexity for increasing system size and for various reaction conditions. The advantage over the stochastic simulation approach is illustrated by a problem with increased stiffness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Covalent heterogenization of discrete bis(8-quinolinolato)dioxomolybdenum(VI) and dioxotungsten(VI) complexes by a metal-template/metal-exchange method: Cyclooctene epoxidation catalysts with enhanced performances

A metal-template/metal-exchange method was used to imprint covalently attached bis(8- quinolinolato)dioxomolybdenum(VI) and dioxotungsten(VI) complexes onto large surface-area, mesoporous SBA-15 silica to obtain discrete MoO2 VIT and WO2 VIT catalysts bearing different metal loadings, respectively. Homogeneous counterparts, MoO2 VIN and WO2 VIN, as well as randomly ligandgrafted heterogeneous analogues, MoO2 VIG and WO2 VIG, were also prepared for comparison. X-ray absorption fine structure (XAFS), pair distribution function (PDF) and UV–vis data demonstrate that MoO2 VIT and WO2 VIT adopt a more solution-like bis(8-quinolinol) coordination environment than MoO2 VIG and WO2 VIG, respectively. Correspondingly, the templated MoVI and WVI catalysts show superior performances to their randomly grafted counterparts and neat analogues in the epoxidation of cyclooctene. It is found that the representative MoO2 VIT-10% catalyst can be recycled up to five times without significant loss of reactivity, and heterogeneity test confirms the high stability of MoO2 VIT-10% catalyst against leaching of active species into solution. The homogeneity of the discrete bis(8-quinolinol) metal spheres templated on SBA-15 should be responsible for the superior performances.

8-Quinolinol↗