SEARCH · Engineering Papers

Results for “surface mechanics”

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.

SourceResearch connectionFrom yearThrough year

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

At least 415 records · Page 23

All sources NASA NTRS DOE OSTI

NASA NTRS2016

Comparison of Quantum Mechanical and Empirical Potential Energy Surfaces and Computed Rate Coefficients for N2 Dissociation

Comparisons are made between potential energy surfaces (PES) for N2 + N and N2 + N2 collisions and between rate coefficients for N2 dissociation that were computed using the quasiclassical trajectory method (QCT) on these PESs. For N2 + N we compare the Laganas empirical LEPS surface with one from NASA Ames Research Center based on ab initio quantum chemistry calculations. For N2 + N2 we compare two ab initio PESs (from NASA Ames and from the University of Minnesota). These use different methods for computing the ground state electronic energy for N4, but give similar results. Thermal N2 dissociation rate coefficients, for the 10,000K-30,000K temperature range, have been computed using each PES and the results are in excellent agreement. Quasi-stationary state (QSS) rate coefficients using both PESs have been computed at these temperatures using the Direct Molecular Simulation of Schwartentruber and coworkers. The QSS rate coefficients are up to a factor of 5 lower than the thermal ones and the thermal and QSS values bracket the results of shock-tube experiments. We conclude that the combination of ab initio quantum chemistry PESs and QCT calculations provides an attractive approach for the determination of accurate high-temperature rate coefficients for use in aerothermodynamics modeling.

quasiclassical trajectory method↗

NASA NTRSDate not supplied

Computational Approaches for Li-O2 Battery Design

Threshold energy densities for general aviation electric aircraft are 400 Wh/kg with more ambitious air vehicles having significantly higher requirements. Li-O2 batteries, with the highest theoretical capacity, are one of the few “beyond Li-ion” chemistries that might satisfy the extraordinary specific capacity as well as specific power requirements of electric aircraft. However, side reactions at interfaces, in particular at the cathode, over the charge-discharge cycles result in very short cycle-life and dramatic reduction of capacity. Addressing these issues, in addition to others, are crucial for realizing practical, high performance Li-O2 batteries. In this talk, we discuss atomistic computational work to understand and mitigate some of the issues, including those at interfaces, that affect the Li-O2 electrochemistry. To start, we discuss the deposition mechanisms, both surface and solution based, of Li2O2 and their dependence on external potential. Next, we explore molten salt electrolytes as a stable alternative to organic electrolytes and approaches taken to develop new practical molten salt eutectic mixtures. Finally, we address the issue of reactive carbon-cathodes and possible cathode-candidates that were identified throughput high-throughput computations.

Li-Air battery↗

NASA NTRSDate not supplied

Material Response Modeling of Ablative Thermal Protection Systems using PATO

Developing thermal protection systems (TPS) for future space vehicles involves an extensive design and test cycle. A key component of the cycle is determining margins for a safe design that rely on confidence in the performance of the TPS. Predicting the complicated multiphysics phenomena that occur during atmospheric entry requires high-fidelity modeling tools. To this end, the Porous-material Analysis Toolbox based on OpenFOAM (PATO) has been developed. PATO is an open-source software for computing material response of reactive porous materials submitted to high-temperature environments. Recent applications of PATO include computation of the full heatshield 3D material response from the Mars Science Laboratory atmospheric entry and ablation during arc jet testing. Current efforts are underway to loosely couple PATO with other discipline specialized codes including hypersonic computational fluid dynamics (CFD) to assess the effects of pyrolysis-gas blowing into the boundary layer and computational solid mechanics to address modeling of mechanical erosion. Surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation are also being added.

Thermal Protection Systems↗

NASA NTRSDate not supplied

Material Response Modeling of Ablative Thermal Protection Systems using PATO

Thermal Protection Systems↗

NASA NTRSDate not supplied

Active Region Simulation with EBTEL

Active regions (ARs) are areas in the sun’s upper atmosphere that are bright in the extreme ultraviolet (EUV) and X-ray spectrum. Coronal loops are one key feature of an AR. They can be described as arcs of plasma resulting from loop-shaped magnetic fields on the sun. The average temperature of these loops is over one million kelvin, which is significantly hotter than the sun’s surface. The mechanism for the heat transfer of these high temperatures remains unknown and is referred to as the coronal heating problem. One leading hypothesis regarding this mystery is that small, impulsive heating events called nanoflares are a major contributor. Here, we explore the contribution of nanoflares in the heating of AR plasma. We utilize the Enthalpy-Based Thermal Evolution of Loops (EBTEL) program to simulate NOAA 12846, as observed on July 25, 2021. We then use that simulation to analyze how the frequency of nanoflare heating events affects the EUV and X-ray observations in existing instruments, including SDO’s AIA and Hinode’s XRT. We also predict how this AR would appear in recently developed X-ray instruments, such as NASA’s MaGIXS.

Active region↗

DOE OSTI2020

Nanostructure Accelerators: Novel concept and path to its realization

TeV/m acceleration gradients using crystals as originally envisioned by R. Hofstadter, an early pioneer of HEP, have remained unrealizable. Fundamental obstacles that have hampered efforts on particle acceleration using bulk-crystals arise from collisional energy loss and emittance degradation in addition to severe beam disruption despite the favorable effect of particle channeling along interatomic planes in bulk. We aspire for the union of nanoscience with accelerator science to not only overcome these problems using nanostructured tubes to avoid direct impact of the beam on bulk ion-lattice but also to utilize the highly tunable characteristics of nanomaterials. We pioneer a novel surface wave mechanism in nanostructured materials with a strong electrostatic component which not only attains tens of TeV/m gradients but also has focusing fields. Under our initiative, the proof-of-principle demonstration of tens of TeV/m gradients and beam nanomodulation is underway. Realizable nanostructure accelerators naturally promise new horizons in HEP as well as in a wide range of areas of research that utilize beams of high-energy particles or photons.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Surface facet dependence of competing alloying mechanisms

Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly well established that the local atomic structure of an alloy can have a profound influence on its chemical reactivity. While these effects can be difficult to probe in nanoparticle catalysts, model studies using well defined single crystal surfaces alloyed with dopants enable these structure–function correlations to be drawn. The first step in this approach involves understanding the alloying mechanism and the type of ensembles formed. In this study, we examined the atomic structure of RhCu single-atom alloys formed on Cu(111), Cu(100), and Cu(110) surfaces. Our results show a striking difference between Rh atoms alloying in Cu(111) vs the more open Cu(100) and Cu(110) surface facets. Unlike Cu(111) on which Rh atoms preferentially place-exchange with Cu atoms in the local regions above step edges leaving the majority of the Cu surface free of Rh, highly dispersed, homogeneous alloys are formed on the Cu(100) and (110) surfaces. These dramatically different alloying mechanisms are understood by quantifying the energetic barriers for atomic hopping, exchange, swapping, and vacancy filling events for Rh atoms on different Cu surfaces through theoretical calculations. Density functional theory results indicate that the observed differences in the alloying mechanism can be attributed to a faster hopping rate, relatively high atomic exchange barriers, and stronger binding of Rh atoms in the vicinity of step edges on Cu(111) compared to Cu(110) and Cu(100). Furthermore, these model systems will serve as useful platforms for examining structure sensitive chemistry on single-atom alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Atomic Layer Deposition of Pt on the Surface Deactivated by Fluorocarbon Implantation: Investigation of the Growth Mechanism

Selective atomic layer deposition (ALD) using surface-controlled reactivity is attracting a great deal of attention as a simple bottom-up patterning process that can provide both continued dimensional scaling and accurate pattern placement for next-generation nanoelectronics. Previously, we reported topographically selective deposition through Pt ALD using a MeCpPtMe 3 precursor and an O 2 counter reactant on fluorocarbon (CF x )-modified surfaces; however, gradual loss of selectivity in the CF x -modified regions was observed during the Pt ALD process. This work develops a fundamental understanding of the microscopic growth mechanisms of Pt ALD on the CF x -modified surface using a combination of experimental analyses and theoretical methods. The Pt growth characteristics on the CF x surface are investigated within a temperature window from 225 to 350 °C, and the results show a sharp sensitivity to growth temperature, with significant Pt growth occurring at temperatures above 300 °C. Through density functional theory (DFT) calculations, the reaction energies for adsorption of oxygen and the MeCpPtMe 3 precursor as well as formation of reaction products of CF x degradation are determined. Based on experimental results in conjunction with the DFT calculations, we show that while lower temperature Pt ALD (<300 °C) on CF x -modified surfaces can be significantly retarded because of a lack of MeCpPtMe 3 chemisorption, the surface reaction pathways for Pt ALD on CF x -modified surfaces at temperatures above 300 °C can proceed through oxygen adsorption and CF 4 desorption followed by Pt nucleation in CF x -degraded regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

High pressure mechanical seal

A relatively impervious mechanical seal is formed between the outer surface of a tube and the inside surface of a mechanical fitting of a high pressure fluid or hydraulic system by applying a very thin soft metal layer onto the outer surface of the hard metal tube and/or inner surface of the hard metal fitting, prior to swaging the fitting onto the tube. The thickness of such thin metal layer is independent of the size of the tube and/or fittings. Many metals and alloys of those metals exhibit the requisite softness, including silver, gold, nickel, tin, platinum, indium, rhodium and cadmium. Suitably, the coating is about 0.0025 millimeters (0.10 mils) in thickness. After swaging, the tube and fitting combination exhibits very low leak rates on the order or 10.sup.-8 cubic centimeters per second or less as meaured using the Helium leak test.

Babel, Henry W.↗

NASA NTRS1996

High pressure mechanical seal

A relatively impervious mechanical seal is formed between the outer surface of a tube and the inside surface of a mechanical fitting of a high pressure fluid or hydraulic system by applying a very thin soft metal layer onto the outer surface of the hard metal tube and/or inner surface of the hard metal fitting. The thickness of such thin metal layer is independent of the size of the tube and/or fittings. Many metals and alloys of those metals exhibit the requisite softness, including silver, gold, tin, platinum, indium, rhodium and cadmium. Suitably, the coating is about 0.0025 millimeters (0.10 mils) in thickness. After compression, the tube and fitting combination exhibits very low leak rates on the order or 10.sup.-8 cubic centimeters per second or less as measured using the Helium leak test.

Babel, Henry W.↗

NASA NTRS1983

Mechanisms for SAR imaging of ocean surface phenomena: Theory and experiment

Understanding the SAR response to surface wave is a central issue in the analysis of SAR ocean images. The imaging mechanism for gravity waves and the practical question of just which characteristics of the ocean wave field can be measured remotely using SAR were examined. Assessments of wave imaging theory are based primarily on comparisons of the directional wave height variance spectrum psi (K) measured by in situ buoys with estimates from SAR images. Other criteria are also recommended, e.g., the effects of focus adjustments. It is assumed that fluctuations in SAR image intensity are proportional to fluctuations in ocean surface height. If this were true, the Fourier power spectrum of a SAR image and corresponding surface measurements of psi would coincide. Differences between SAR estimates based on this hypothesis and buoy measurements of psi are then used to begin the assessment of rival wave imaging theories.

Vesecky, J. F.↗

DOE OSTI2026

Spontaneous crack healing in calcite reveals the influence of dynamic strain evolution and surface chemistry

The mechanics of fracture healing in calcite remain poorly constrained yet are fundamental to managing fluid transport in geothermal reservoirs and hydrocarbon systems. Here, we apply microfocused synchrotron Laue X-ray diffraction and infrared spectroscopy to investigate subcritical crack healing in a 1 mm-thick calcite crystal subjected to controlled loading in a double-torsion device. Over a 44-hour period following load removal, we map the evolution of residual strain fields surrounding the crack tip and observe a progressive increase in compressive strain perpendicular to the crack plane accompanied by infrared spectroscopic signatures that reveal enhanced accumulation of water at the healed interface. The correlation between strain evolution and surface chemistry suggests that spontaneous crack healing in calcite is driven by dynamic anelastic relaxation coupled with irreversible fluid-mineral interactions. These findings offer insight into time-dependent crack closure processes in carbonates and highlight the role of chemically-mediated plasticity in subsurface fracture evolution.

materials science↗

NASA NTRS1980

Effect of Substrate Surface Finish on the Lubrication and Failure Mechanisms of Molybdenum Disulfide Films

An optical microscope was used to study the lubrication and failure mechanisms of rubbed (burnished) MoS2 films applied to three substrate surface finishes - polished, sanded, and sandblasted - as a function of sliding distance. The lubrication mechanism was the plastic flow of thin films of MoS2 between flat plateaus on the rider and on the metallic substrate. If the substrates were rough, flat plateaus were created during 'run in' and the MoS2 flowed across them. Wear life was extended by increasing surface roughness since valleys in the roughened substrate served as reservoirs for MoS2 and a deposit site for wear debris. In moist air, the failure mechanism was the transformation of metallic colored MoS2 films to a black, powdery material that was found by X ray diffraction to consist primarily of alpha iron and MoO3 powders. In dry argon, the failure mechanism was the gradual depletion of the MoS2 film from the contact region by transverse flow. Analysis of the wear debris on the wear track at failure showed it consisted mainly of alpha iron and some residual MoS2. No molybdenum oxides were found.

Fusaro, R. L.↗

NASA NTRS1981

Effect of substrate surface finish on the lubrication and failure mechanisms of molybdenum disulfide films

An optical microscope was used to study the lubrication and failure mechanisms of rubbed (burnished) MoS2 films applied to three substrate surface finishes - polished, sanded, and sandblasted - as a function of sliding distance. The lubrication mechanism was the plastic flow of thin films of MoS2 between flat plateaus on the rider and on the metallic substrate. If the substrate was rough, flat plateaus were created during 'run-in' and the MoS2 flowed across them. Wear life was extended by increasing surface roughness since valleys in the roughened substrate served as reservoirs for MoS2 and a deposit site for wear debris. In moist air, the failure mechanism was the transformation of metallic-colored MoS2 films to a black, powdery material that was found by X-ray diffraction to consist primarily of alpha-iron and MoO3 powders. In dry argon, the failure mechanism was the gradual depletion of the MoS2 film from the contact region by transverse flow. Analysis of the wear debris on the wear track at failure showed it consisted mainly of alpha-iron and some residual MoS2. No molybdenum oxides were found.

Fusaro, R. L.↗

NASA NTRS1968

The surface pressure of Venus

Mechanical and microwave model atmospheres to obtain Venus surface pressure and temperature distribution

Gray, L. D.↗

NASA NTRS1988

Ejection of sodium from sodium sulfide by the sputtering of the surface of Io

The mechanism by which Na is removed from the surface of Io prior to its injection into the plasma torus is investigated experimentally. Na2S films of thickness 3-8 microns were produced by spray coating an Ni substrate in a dry N2 atmosphere and subjected to sputtering by 34-keV Ar(+), Ne(+), Kr(+), or Xe(+) ions up to total doses of about 5 x 10 to the 18th ions/sq cm. The sputtering yields and mass spectra are found to be consistent with ejection of only small amounts of atomic Na and somewhat larger amounts of Na-containing molecules. It is concluded that the amount of Na ejected by magnetospheric-ion sputtering of Na2S would be insufficient to account for the amounts observed in the Io neutral cloud. A scenario involving sputtering of larger polysulfide molecules is considered.

Chrisey, D. B.↗

DOE OSTI2025

Bridging the Gap in Carbon Free Iron Making: How Hydrogen Affects the Reduction of Iron Ore between 900 and 1590 °C

Hydrogen-based reduction of iron ore for iron and steel production has emerged as a promising alternative to coal and natural gas. Unlike other hydrogen-based iron ore reduction studies, this research focuses on a wide temperature range across 900–1590 °C, encompassing reduction in solid, mixed, and liquid (slag) phases. For a 20 min exposure to hydrogen, the reduction degree increased monotonically from ∼35% at 900 °C to >90% at 1550 °C, except between 1100 °C and 1400 °C, where it stagnated ∼60%. This experimental work challenges the widely accepted notion that higher temperatures enhance the reduction process. Instead, it reveals an overlooked kinetic bottleneck, suggesting complex thermodynamic and mass transfer limitations influenced by phase transformations, diffusion barriers, and microstructural changes. Density functional theory-based molecular dynamics simulations indicate that oxygen diffusivity in BCC iron is 3.88 × 10 –5 cm 2 /s which is ∼5–10 times higher than that in FCC iron. This study reports that this stagnant reduction degree in the mixed solid–liquid phase is due to competition of multiple mechanisms, such as surface- and bulk-diffusion, pore collapse mechanisms, and crystallographic transitions.

08 HYDROGEN↗

DOE OSTI2020

Plutonium Dedicated Surface Probe Microscopy Capability

An atomic force microscope (AFM) equipped with gas dosing capabilities and a scanning tunneling microscope (STM) housed within a vacuum chamber with Pu sputtering capabilities and the potential for rapid heating via electron bombardment have been devised for investigations of Pu surface aging (such as oxidation, corrosion, and self-irradiation damage), reactivity, and rapid heating. These instruments are capable of probing Pu surface areas ranging from a fractions of nm2 (STM) to hundreds of μm2 (AFM) to obtain three dimensional imaging of surface microstructure and morphology, as well as mapping of the local electronic structure (i.e., the occupied and unoccupied electronic states), surface chemical, and mechanical properties. A detailed description of our surface probe microscopy (SPM) capability, specifically designed for handling of Pu coupons is given in the references. In FY20, four tasks have been undertaken: Resumed maintenance of Pu AFM and modification of STM capabilities including calibration, annual measurement of Pu surface, and implementation of additional instrumentation for rapid heating effort; Analyzed AFM FY19 gas dosing experiment data of 7 at% gallium-stabilized δ-phase Pu (δ-Pu) coupon; Determined the direction of future gas dosing experiments to investigate reversibility of surface features; and, Published a paper titled "Effects of ion sputtering on plutonium surfaces" in the Journal of Nuclear Materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗