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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.

Kanhaiya, Krishan (ORCID:0000000236222655)↗
DOE OSTI2024

Surface thermodynamics of yttrium titanate pyrochlore nanomaterials

Critical particle size can be determined with known surface energy. The surface enthalpy of yttrium titanate pyrochlores was determined to be 4.07 ± 0.32 J m −2 by calorimetry, and the lower limit of critical particle size for this is around 5.0 nm.

Reece, Margaret E.↗
NASA NTRS1978

Definition and effect of chemical properties of surfaces in friction, wear, and lubrication

Chemical properties relative to their role in adhesion, friction, wear and lubrication discussed in this paper will include: (1) adsorption, both physical and chemical; (2) orientation of the solid as well as the lubricant; (3) surface energy; (4) surface segregation; (5) surface versus bulk metallurgical effects; (6) electronic nature of the surface; and (7) bonding mechanisms.

Buckley, D. H.↗
NASA NTRS1978

Definition and effect of chemical properties of surfaces in friction, wear, and lubrication

Much of the data relative to the properties of surfaces that have been used in the past in analyzing, interpreting and predicting adhesion, friction and wear behavior for solid surfaces is now suspect. With the advent of analytical surface tools, careful and complete characterization of surfaces indicate that very frequently the outermost layers of solid surfaces are markedly different in chemistry than had been previously thought. These layers, as will be shown, are extremely important in adhesion, friction and wear behavior. Some of the properties to be discussed in the paper relative to their role in adhesion, friction, wear and lubrication will include: (1) adsorption, both physical and chemical; (2) orientation of the solid as well as the lubricant; (3) surface energy; (4) surface segregation; (5) surface versus bulk metallurgical effects; (6) electronic nature of the surface; and (7) bonding mechanisms.

Buckley, D. H.↗
NASA NTRS1984

The influence of gravitational body force in meteoritic chondrule and lunar glass formation

The effects of gravitational body force must be considered in the formation of extraterrestrial materials such as meteoritic chondrules and lunar glasses. Solidification experiments conducted in microgravity as well as g values greater than Earth's gravitational force have demonstrated that gravitational force can have profound and sometimes unexpected effects upon the way materials solidify and, therefore, upon their physical and mechanical properties. Solutal, thermal and sedimentation effects differ from those experienced on Earth. Because buoyancy forces are reduced, materials of different densities may remain in close proximity. The spherical morphology of chondrules and many lunar glasses may reflect the tendency for free floating liquids to form spherical droplets in a microgravity environment, a form which minimizes surface energy. Under these conditions, surface energy forces dominate gravity forces. The formation of two common chondrule textures, barred and radiating chondrules, can be explained using observations from glass science.

Budka, P. Z.↗
NASA NTRS1994

Modelling of Surfaces. Part 2: Metallic Alloy Surfaces Using the BFS Method

Using BFS, a new semiempirical method for alloys, we study the surface structure of fcc ordered binary alloys. We concentrate on the calculation of surface energies and surface relaxations for the L1(sub 0) and L1(sub 2) ordered structures. Different terminations of the low-index faces are studied. Also, we present results for the interlayer relaxations for planes close to the surface, revealing different relaxations for atoms of different species producing a rippled surface layer.

Bozzolo, Guillermo↗
NASA NTRS2006

Stability of Atmospheric-Pressure Plasma Induced Changes on Polycarbonate Surfaces

Polycarbonate films are subjected to plasma treatment in a number of applications such as improving adhesion between polycarbonate and silicon alloy in protective and optical coatings. The changes in surface chemistry due to plasma treatment have tendency to revert back. Thus stability of the plasma induced changes on polymer surfaces over desired time period is very important. The objective of this study was to examine the effect of ageing on atmospheric pressure helium-plasma treated polycarbonate (PC) sample as a function of treatment time. The ageing effects were studied over a period of 10 days. The samples were plasma treated for 0.5, 2, 5 and 10 minutes. Contact angle measurements were made to study surface energy changes. Modification of surface chemical structure was examined using, X-ray Photoelectron Spectroscopy (XPS). Contact angle measurements on untreated and plasma treated surfaces were made immediately, 24, 48, 72 and 96 hrs after treatment. Contact angle decreased from 93 deg for untreated sample to 30 deg for sample plasma treated for 10 minutes. After 10 days the contact angles for the 10 minute plasma treated sample increased to 67 deg, but it never reverted back to that of untreated surface. Similarly the O/C ratio increased from 0.136 for untreated sample to 0.321 for 10 minute plasma treated sample indication increase in surface energy.

Sharma, Rajesh↗
NASA NTRS1987

Dynamics of atom-surface interactions

Scattering techniques currently being used to examine the dynamics and energetics of gas-surface energy exchange processes and gas-surface reaction mechanisms are reviewed. In particular, recent inelastic scattering measurements are highlighted which are revealing the microscopic basis for collision-induced gas-surface energy exchange, e.g., which surface vibrational modes actively participate in translational energy accommodation. Reactive scattering and laser desorptive experiments which examine energy disposal in volatile products are also discussed. Finally, an efficient atomic oxygen beam source is described which is suitable for terrestrial studies of gas-surface interactions.

Sibener, Steven J.↗
DOE OSTI2022

Ab-Initio Investigation of Finite Size Effects in Rutile Titania Nanoparticles with Semilocal and Nonlocal Density Functionals

In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and electronic gap of rutile titania nanoparticles with particle size. The surface energies and electronic gaps are calculated for cuboidal particles with minimum dimension ranging from 3.7 Angstrom (24 atoms) to 10.3 Angstrom (384 atoms) using a highly-parallel real-space DFT code to enable hybrid level DFT calculations of larger nanoparticles than are typically practical. We deconvolute the geometric and electronic finite size effects in surface energy, and evaluate the influence of defects on electronic gap and density of states (DOS). The electronic finite size effects in surface energy vanish when the minimum length scale of the nanoparticles becomes greater than 10 Angstrom. We show that this length scale is consistent with a computationally efficient numerical analysis of the characteristic length scale of electronic interactions. The surface energy of nanoparticles having minimum dimension beyond this characteristic length can be approximated using slab calculations that account for the geometric defects. In contrast, the finite size effects on the electronic gap and DOS is highly dependent on the shape and size of these particles. Furthermore, the DOS for cuboidal particles and more realistic particles constructed using the Wulff algorithm reveal that defect states within the electronic gap play a key role in determining the eigen value distribution of nanoparticles and the electronic gap does not converge to the bulk limit for the particle sizes investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Spatial Downscaling of GOES-R Land Surface Temperature over Urban Regions: A Case Study for New York City

The surface urban heat island (SUHI) effect is among the major environmental issues encountered in urban regions. To better predict the dynamics of the SUHI and its impacts on extreme heat events, an accurate characterization of the surface energy balance in urban regions is needed. However, the ability to improve understanding of the surface energy balance is limited by the heterogeneity of surfaces in urban areas. This study aims to enhance the understanding of the urban surface energy budget through an innovation in the use of land surface temperature (LST) observations from remote sensing satellites. A LST database with 5–min temporal and 30–m spatial resolution is developed by spatial downscaling of the Geostationary Operational Environmental Satellites—R (GOES–R) series LST product over New York City (NYC). The new downscaling method, known as the Spatial Downscaling Method (SDM), benefits from the fine spatial resolution of Landsat–8 and high temporal resolution of GOES–R, and considers the temporal variation in LST for each land cover type separately. Preliminary results show that the SDM can reproduce the temporal and spatial variability of LST over NYC reasonably well and the downscaled LST has a spatial root mean square error (RMSE) of the order of 2 K as compared to the independent Landsat–8 observations. The SDM shows smaller RMSE of 1.93 K over the tree canopy land cover, whereas RMSE is 2.19 K for built–up areas. The overall results indicate that the SDM has potential to estimate LST at finer spatial and temporal scales over urban regions.

land surface temperature↗
DOE OSTI2021

Enhanced van der Waals epitaxy of germanium by out-of-plane dipole moment induced from transferred graphene on TiN/AlN multilayers

We report recent advances in 3D/2D heterostructures have opened up tremendous opportunities in building highly flexible and durable optoelectronic devices. However, the inherit lack of interfacial bonding and low surface energy of van der Waals surfaces limit the nucleation and growth of 3D materials. Enhancing wettability by providing a porous buffer is effective in growing compound semiconductors on graphene while van der Waals epitaxy of Ge remains challenging. Here, the nucleation of Ge has been significantly improved from an islanded mode to granular modes by using a TiN/AlN multilayered buffer prior to Ge/graphene integration. Highly textured Ge growth with dominating (111), (220), and (311) peaks are identified by x-ray diffraction. The microstructure of the buffer TiN/AlN demonstrates a polycrystalline quality with clean interfaces between each interlayer and the substrate. Kelvin probe force microscopy measurements along the lateral TiN/AlN interface identify a potential drop corresponding to the AlN phase. This contact potential difference between TiN and AlN is the key in generating the out-of-plane dipole moment that modifies the surface energy of the monolayer graphene, resulting in enhanced wettability of the Ge adatoms nucleated on top. Surface dipole induced nucleation of 3D semiconductor thin films on 2D materials via the proper design of buffer layer is fundamentally important to enhance the 3D/2D growth toward flexible optoelectronic applications.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Serrating Nozzle Surfaces for Complete Transfer of Droplets

A method of ensuring the complete transfer of liquid droplets from nozzles in microfluidic devices to nearby surfaces involves relatively simple geometric modification of the nozzle surfaces. The method is especially applicable to nozzles in print heads and similar devices required to dispense liquid droplets having precise volumes. Examples of such devices include heads for soft printing of ink on paper and heads for depositing droplets of deoxyribonucleic acid (DNA) or protein solutions on glass plates to form microarrays of spots for analysis. The main purpose served by the present method is to ensure that droplets transferred from a nozzle have consistent volume, as needed to ensure accuracy in microarray analysis or consistent appearance of printed text and images. In soft printing, droplets having consistent volume are generated inside a print head, but in the absence of the present method, the consistency is lost in printing because after each printing action (in which a drop is ejected from a nozzle), a small residual volume of liquid remains attached to the nozzle. By providing for complete transfer of droplets (and thus eliminating residual liquid attached to the nozzle) the method ensures consistency of volume of transferred droplets. An additional benefit of elimination of residue is prevention of cross-contamination among different liquids printed through the same nozzle a major consideration in DNA microarray analysis. The method also accelerates the printing process by minimizing the need to clean a printing head to prevent cross-contamination. Soft printing involves a hydrophobic nozzle surface and a hydrophilic print surface. When the two surfaces are brought into proximity such that a droplet in the nozzle makes contact with the print surface, a substantial portion of the droplet becomes transferred to the print surface. Then as the nozzle and the print surface are pulled apart, the droplet is pulled apart and most of the droplet remains on the print surface. The basic principle of the present method is to reduce the liquid-solid surface energy of the nozzle to a level sufficiently below the intrinsic solid-liquid surface energy of the nozzle material so that the droplet is not pulled apart and, instead, the entire droplet volume becomes transferred to the print surface. In this method, the liquid-solid surface energy is reduced by introducing artificial surface roughness in the form of micromachined serrations on the inner nozzle surface (see figure). The method was tested in experiments on soft printing of DNA solutions and of deionized water through 0.5-mm-diameter nozzles, of which some were not serrated, some were partially serrated, and some were fully serrated. In the nozzles without serrations, transfer was incomplete; that is, residual liquids remained in the nozzles after printing. However, in every nozzle in which at least half the inner surface was serrated, complete transfer of droplets to the print surface was achieved.

Kim, Chang-Jin "CJ"↗
NASA NTRS1998

Molecular Processes in Comets

The research focused on molecular hydrogen and its response to ultraviolet radiation, photoelectron impact excitation and X-ray radiation and on the interpretation of the ultraviolet spectra of the Jupiter dayglow and auroras. A systematic effort was made to obtain reliable rate coefficients for rovibrational energy transfer of H2, particularly in collisions with hydrogen atoms. We carried out elaborate quantum-mechanical calculations of the scattering of H and H2 on what had been characterized as a reliable potential energy surface of the H3 molecular system. These calculations took into account reactive channels and rate coefficients for ortho-para transitions were obtained. Quantal calculations are too complex to be applied to all the possible rovibrational transitions and we turned to a semi-classical method. With it we calculated rate coefficients for transitions, reactive and non-reactive, for all the rovibrational levels. We carried out the calculations for three of the available H3 potential energy surfaces. We discovered an unexpected sensitivity of the rate coefficients for the non-reactive channels to the potential energy surface. This discovery stimulated more thorough investigations of the potential energy surface elsewhere and to the construction of a new surface. We have used it in further semi-classical calculations in work that will shortly be 2 completed and which, together with new quantum-mechanical calculations should comprise a set of reliable rate coefficients that can be used in discussions of H2 on the Jovian planets. We carried out a detailed study of the Jovian ultraviolet dayglow. There has been a long-running argument about the dayglow on Jupiter. There are two sources of excitation: fluorescence and photoelectron impact excitation. It had been argued that a third source "the electron glow" was needed to bring theory and observation into agreement. We believe we have shown conclusively that the third source is unnecessary. We have achieved a close quantitative agreement between the predicted spectrum arising from fluorescence and photoelectrons and the measured spectrum. We also demonstrated a method by which the presence of HD could be established observationary. Similar calculations were carried out of the ultraviolet spectra of the Jovian auroras. We again found close agreement. Indeed, the agreement was so detailed we were able to derive the temperature of the atmosphere. We found, contrary to the standard model of the time, a high temperature between 400 K and 600 K and established the presence of a significant temperature gradient. A large temperature gradient was indeed found by direct sampling with the Jupiter probe.

Dalgarno, A.↗
DOE OSTI2020

Elucidation of Bottom-up Growth of CaCO3 Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO3)n Nanoclusters

Low-energy minima structures for (CaCO3)n, n = 28, are predicted using bottom-up genetic algorithms in conjunction with density functional theory electronic structure calculations, in comparison with the frozen and relaxed top-down clusters generated by cuts from the calcite, vaterite, and aragonite crystal structures. Similarities in structural motifs for the bottom-up and relaxed top-down are revealed using a fragment recognition technique. Fragment energy decomposition analysis shows that the bottom-up and relaxed top-down clusters belong to two classes of amorphous clusters with distinct intracluster energy distributions, despite their structural similarity. The bottom-up clusters with >20 formula units are surface stabilized with negative surface energy densities. In contrast, the top-down clusters are interior stabilized with positive surface energy densities. We prove that the sign of the surface energy density determines whether the nucleation reaction energy as a function of nuclear size has a maximum or a minimum. The surface-stabilized bottom-up clusters are proposed to be a type of prenucleation cluster at the minimum of the nucleation reaction energy. A mechanism for mineralization of CaCO3 involving prenucleation clusters and nonclassical growth pathway is proposed on the basis of our theoretical findings, which is consistent with previous titration experiments.

calcium carbonate, prenucleation cluster, biominer↗
DOE OSTI2022

Surface temperatures reveal the patterns of vegetation water stress and their environmental drivers across the tropical Americas

Vegetation is a key component in the global carbon cycle as it stores ~450 GtC as biomass, and removes about a third of anthropogenic CO2 emissions. However, in some regions, the rate of plant carbon uptake is beginning to slow, largely because of water stress. Here, we develop a new observation-based methodology to diagnose vegetation water stress and link it to environmental drivers. We used the ratio of remotely sensed land surface to near surface atmospheric temperatures (LST/Tair) to represent vegetation water stress, and built regression tree models (random forests) to assess the relationship between LST/Tair and the main environmental drivers of surface energy fluxes in the tropical Americas. We further determined ecosystem traits associated with water stress and surface energy partitioning, pinpointed critical thresholds for water stress, and quantified changes in ecosystem carbon uptake associated with crossing these critical thresholds. Additionally, we found that the top drivers of LST/Tair, explaining over a quarter of its local variability in the study region, are (1) radiation, in 58% of the study region; (2) water supply from precipitation, in 30% of the study region; and (3) atmospheric water demand from vapor pressure deficits (VPD), in 22% of the study region. Regions in which LST/Tair variation is driven by radiation are located in regions of high aboveground biomass or at high elevations, while regions in which LST/Tair is driven by water supply from precipitation or atmospheric demand tend to have low species richness. Carbon uptake by photosynthesis can be reduced by up to 80% in water-limited regions when critical thresholds for precipitation and air dryness are exceeded simultaneously, that is, as compound events. Our results demonstrate that vegetation structure and diversity can be important for regulating surface energy and carbon fluxes over tropical regions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

The effects of preconditioning on the summer sea ice thickness evolution during MOSAiC

The central role of sea ice within the Arctic climate system is clear, as is the importance of sea ice properties in the Arctic Ocean’s evolution and response to climate change. Less clear is how the history of the sea ice floe (in winter and spring) precondition the summer thickness evolution. Accurate accounting for the collective influences of processes that affect the summer sea ice thickness evolution is necessary for determining sea ice survivability and the rate of future sea ice loss. In this study, we use a satellite-derived sea ice parcel database co-located with the MOSAiC floe to explore the factors that precondition the summer sea ice thickness evolution. First. we compare the >500 collocated satellite-tracked sea ice parcels that intersected the MOSAiC drift track with observations to evaluate the satellite-derived surface energy budget and surface properties, finding agreement with correlations >0.9. Approximately 60% of the satellite tracked parcels survived the summer melt season. Secondly, we explore the spread in sea ice thickness and survivability across the satellite-tracked parcels, finding contributions from spring/summer surface albedo evolution, surface temperature, clouds, and parcel sea ice concentration. The satellite tracked sea ice parcel analysis provides insights into the spatial coherence of the factors that influence sea ice thickness evolution.

Arctic↗
NASA NTRS1976

Interactions of satellite-speed helium atoms with satellite surfaces. 2: Energy distributions of reflected helium atoms

Energy transfer in collisions of satellite-speed (7,000 m/sec) helium atoms with a cleaned 6061-T6 satellite-type aluminum surface was investigated using the molecular-beam technique. The amount of energy transferred was determined from the measured energy of the molecular-beam and the measured spatial and energy distributions of the reflected atoms. Spatial distributions of helium atoms scattered from a 6061-T6 aluminum surface were measured. The scattering pattern exhibits a prominent backscattering, probably due to the gross surface roughness and/or the relative lattice softness of the aluminum surface. Energy distributions of reflected helium atoms from the same surface were measured for six different incidence angles. For each incidence angle, distributions were measured at approximately sixty scattering positions. At a given scattering position, the energy spectra of the reflected helium atoms and the background gas were obtained using the retarding-field energy analyzer.

Liu, S. M.↗
NASA NTRS2012

Adhesion in a Vacuum Environment and its Implications for Dust Mitigation Techniques on Airless Bodies

During the Apollo missions, the adhesion of dust to critical spacecraft systems was a greater problem than anticipated and resulted in functional degradation of thermal control surfaces, spacesuit seals, and other spacecraft components. Notably, Earth-based simulation efforts did not predict the magnitude and effects of dust adhesion in the lunar environment. Forty years later, we understand that the ultrahigh vacuum (UHV) environment, coupled with micrometeorite impacts and constant ion and photon bombardment from the sun result in atomically clean and high surface energy dust particles and spacecraft surfaces. However, both the dominant mechanism of adhesion in airless environments and the conditions for high fidelity simulation tests have still to be determined. The experiments presented in here aim to aid in the development of dust mitigation techniques for airless bodies (e.g., lunar surface, asteroids, moons of outer planets). The approach taken consists of (a) quantifying the adhesion between common polymer and metallic spacecraft materials and a synthetic noritic volcanic glass, as a function of surface cleanliness and of triboelectric charge transfer in a UHV environment, and (b) determining parameters for high fidelity tests through investigation of adhesion dependence on vacuum environment and sample treatment. Adhesion force has been measured between pins of spacecraft materials and a plate of synthetic volcanic glass by determining the pull-off force with a torsion balance. Although no significant adhesion is generally observed directly as a result of high surface energies, the adhesion due to induced electrostatic charge is observed to increase with spacecraft material cleanliness, in some cases by over a factor of 10. Furthermore, electrostatically-induced adhesion is found to decrease rapidly above pressures of 10-6 torr. It is concluded that high-fidelity tests should be conducted in high to ultrahigh vacuum and include an ionized surface cleaning process.

Berkebile, Stephen↗