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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Be Surface Structures on W(110) and W(211): A DFT Study

Beryllium and Tungsten are promising candidates for use as plasma facing materials (PFMs) in upcoming fusion reactors. Many complex and competing phenomena however complicate the understanding and development of materials that operate in the harsh conditions of the reactor. In particular, redeposition of Be onto the W divertor must be considered due to the expected erosion of the Be first wall under exposure to the plasma. It is known that a build up of Be on W allows for the formation of BeW alloys which can harm the longevity and performance of the fusion divertor. In an effort to understand the interaction of Be with W surfaces, a study of Be structures on W(110) and W(211) as a function of Be coverage has been carried out using Density Functional Theory. We have found that both W surfaces develop monolayers of Be characterized by a densely packed hexagonal structure. Below this monolayer coverage, Be structures are found to have two motifs of coverage, a densely packed hexagonal pattern punctuated by areas of low-density coverage. The structures found here produce work function values and trends in good agreement with experimental measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electronic structure, surface doping, and optical response in epitaxial WSe 2 thin films

High quality WSe 2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy. The combination of angle-resolved photoemission, scanning tunneling microscopy/spectroscopy, and optical absorption measurements reveal the atomic and electronic structures evolution and optical response of WSe 2 /BLG. We observe that a bilayer of WSe 2 is a direct bandgap semiconductor, when integrated in a BLG-based heterostructure, thus shifting the direct–indirect band gap crossover to trilayer WSe 2 . In the monolayer limit, WSe 2 shows a spin-splitting of 475 meV in the valence band at the K point, the largest value observed among all the MX 2 (M = Mo, W; X = S, Se) materials. The exciton binding energy of monolayer-WSe 2 /BLG is found to be 0.21 eV, a value that is orders of magnitude larger than that of conventional three-dimensional semiconductors, yet small as compared to other two-dimensional transition metal dichalcogennides (TMDCs) semiconductors. Lastly, our finding regarding the overall modification of the electronic structure by an alkali metal surface electron doping opens a route to further control the electronic properties of TMDCs.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Myco-Architecture off Planet: Growing Surface Structures at Destination

Our work focused on filling major select key technical knowledge gaps, and technical aspects to be addressed in a Phase II proposal were identified such as the secretion of glues or plastics by the fungi or bacteria to form biocomposites. Specifically, we raised the technical TRL by assessing the growth of in-house mycelial-producing strains on potential food substrates and analyzed the advantages and disadvantages to their use off planet. Growth of the mycelia on sawdust and powdered nutrients including dried, powdered algae, was used as a baseline. We measured growth as a function of temperature, tested the relevant material properties of the mycelia products produced, and measured the mass of input and output volume for production per volume of material. Mycotecture was produced in a bag simulating the proposed mission implementation. Post-production such as heat treatment (as is done with terrestrial mycotecture)was assessed.The material properties of the dried, frozen and baked mycelial outputs included density, strength,thermal insulation and flame retardation. Tensile/compression testing on biocomposite material specimens was performed to obtain three-dimensional elastic constants, as well as to examine deformation and fracture behavior. These mechanical tests were performed on both dormant and activated samples to understand the evolution of the structural material. In addition, experimental data obtained from the mechanical testing was used to build a failure prediction model that accounts for material anisotropy. This aided in future structural design through a quantitative understanding of the mechanical limits of the material. To examine the texture, defects, fracture surfaces of the material, high-resolution microstructural imaging was utilized before and after the mechanical tests. This microstructural analysis informed us about the macro-structural behavior and influenced structural design. Thermal decomposition analysis was also performed tounderstand the thermal limits.

Biocomposites↗
DOE OSTI2021

Peeling back the layers: Investigating the effects of polyelectrolyte layering on surface structure and stability of oil-in-water nanoemulsions

Layer-by-layer deposition of polyelectrolytes is a useful technique for modifying surface functionalities. For drug delivery systems, alternating layers of biopolymers coat nanoemulsions, which house and protect the cargo until the time and destination of delivery. In this report we investigate molecular factors contributing to the stability and interfacial properties of nanoemulsions prepared by a co-adsorption of polymers poly(styrene sulfonate) and polyethylenimine (PEI), and surfactant dodecyltrimethylammonium bromide. We hypothesize the interplay between electrosteric and hydrophobic effects upon multi-polymer co-adsorption contributes to both macroscopic and molecular-level interfacial properties of nanoemulsions. To probe interfacial layering properties, we use vibrational sum frequency scattering spectroscopy with ζ -potential measurements to determine the adsorptive behavior and molecular conformational arrangement of the polymer layers. Complementing these interfacial studies are dynamic light scattering experiments measuring the nanoemulsion size distribution and polydispersity index over a 30-day period. Our light scattering, ζ -potential, and spectroscopic results of the nanoemulsion surface show that the duration of droplet stability and the degree of molecular orientation of adsorbed polymers can be tuned by surfactant concentration, PEI concentration, and pH. These results illustrate how molecular surface properties of multi-polymer coated nanoemulsions contribute to synergistic effects and droplet stability, enabling advancements in applications surrounding biopharmaceuticals, cosmetics, and food sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Lunar near-surface structure

Seismic refraction data obtained at the Apollo 14, 16, and 17 landing sites permit a compressional wave velocity profile of the lunar near surface to be derived. Beneath the regolith at the Apollo 14 Fra Mauro site and the Apollo 16 Descartes site is material with a seismic velocity of about 300 m/sec, believed to be brecciated material or impact-derived debris. Considerable detail is known about the velocity structure at the Apollo 17 Taurus-Littrow site. Seismic velocities of 100, 327, 495, 960, and 4700 m/sec are observed. The depth to the top of the 4700-m/sec material is 1385 m, compatible with gravity estimates for the thickness of mare basaltic flows, which fill the Taurus-Littrow valley. The observed magnitude of the velocity change with depth and the implied steep velocity-depth gradient of more than 2 km/sec/km are much larger than have been observed on compaction experiments on granular materials and preclude simple cold compaction of a fine-grained rock powder to thicknesses of the order of kilometers.

Cooper, M. R.↗
DOE OSTI2019

Ti‐Gradient Doping to Stabilize Layered Surface Structure for High Performance High‐Ni Oxide Cathode of Li‐Ion Battery

Abstract High‐Ni layered oxide cathodes are considered to be one of the most promising cathodes for high‐energy‐density lithium‐ion batteries due to their high capacity and low cost. However, surfice residues, such as NiO‐type rock‐salt phase and Li 2 CO 3 , are often formed at the particle surface due to the high reactivity of Ni 3+ , and inevitably result in an inferior electrochemical performance, hindering the practical application. Herein, unprecedentedly clean surfaces without any surfice residues are obtained in a representative LiNi 0.8 Co 0.2 O 2 cathode by Ti‐gradient doping. High‐resolution transmission electron microscopy (TEM) reveals that the particle surface is composed of a disordered layered phase (≈6 nm in thickness) with the same rhombohedra structure as its interior. The formation of this disordered layered phase at the particle surface is electrochemically favored. It leads to the highest rate capacity ever reported and a superior cycling stability. First‐principles calculations further confirm that the excellent electrochemical performance has roots in the excellent chemical/structural stability of such a disordered layered structure, mainly arising from the improved robustness of the oxygen framework by Ti doping. This strategy of constructing the disordered layered phase at the particle surface could be extended to other high‐Ni layered transition metal oxides, which will contribute to the enhancement of their electrochemical performance.

Kong, Defei↗
DOE OSTI2025

Interface, bulk and surface structure of heteroepitaxial altermagnetic α-MnTe films grown on GaAs(111)

Epitaxial MnTe films have recently seen a surge in research into their altermagnetic semiconducting properties. However, those properties may be extremely sensitive to structural and chemical modifications. We report a detailed investigation of the synthesis of the altermagnet α-MnTe on GaAs(111), which reveals the bulk defect structure of this material, the mechanism by which it releases strain from the underlying substrate, and the impact of oxidation on its surface. X-ray diffraction measurements show that α-MnTe layers with thicknesses spanning 45 to 640 nm acquire lattice parameters different from bulk, mostly due to thermal strain caused by the substrate rather than strain from the lattice mismatch. Through high-resolution transmission electron microscopy (TEM) measurement, we then unveil a misfit dislocation array at the interface, revealing the mechanism by which lattice strain is relaxed. TEM also reveals a stacking fault in the bulk, occurring along a glide plane parallel to the interface. The combination of TEM with polarized neutron reflectometry measurements finally reveals the impact of oxidation on the chemistry of the surface of uncapped MnTe. Furthermore, or findings highlight the subtle role of epitaxy in altering the structure of α-MnTe, providing potential opportunities to tune the altermagnetic properties of this material.

Altermagnets↗
NASA NTRS1981

Scanner for measuring fine sea-surface structures

An optical scanner using the principle of light reflection has been designed for determining directional slope distributions of the wind-disturbed water surface. The instrument has been tested successfully in the laboratory and could be used in the field. Some sample results along with procedures for data analysis are also presented.

Wu, J.↗
DOE OSTI2016

Study of the correlation properties of the surface structure of nc-Si/a-Si:H films with different fractions of the crystalline phase

The correlation properties of the structure of nc-Si/a-Si:H films with different volume fractions of the crystalline phase are studied using 2D detrended fluctuation analysis. Study of the surface relief of experimental samples showed that with increasing in volume fraction of the crystalline phase in the nc-Si/a-Si:H films, the size and number of nanoclusters on their surface grow. The size of Si nanocrystals in the a-Si:H matrix (6–8 nm) indicates the formation of coarse nanoclusters due to the self-organization of Si nanocrystals in groups under laser radiation. According to 2D detrended fluctuation analysis data, the number of correlation vectors (harmonic components) in the nc-Si/a-Si:H film structure increased with an increase in the nanocrystal fraction in the films.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Directed surfaces structures and interfaces for enhanced electrocatalyst activity, selectivity, and stability for energy conversion reactions

In this project, we have employed a systematic approach to develop active, selective, and stable catalyst materials for important electrochemical reactions involving energy conversion. In particular, we have focused our attention on developing active catalyst materials for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). HER: We have synthesized and investigated several highly active and acid stable non-precious metal HER catalysts, including: [Mo 3 S 13 ] 2- nanoclusters (Nature Chemistry, 2014) and molybdenum phosphosulfide (MoP|S) (Angewandte Chemie, 2014). We have also aimed to engineer these catalyst formulations in a membrane electrode assembly (MEA) for fundamental studies of water electrolysis at high current densities, approximately 1 A/cm 2 (ChemSusChem, 2015). We furthermore investigated transition metal phosphide (TMP) catalysts for HER by a combined experimental–theoretical approach (Energy & Environmental Science, 2015). By synthesizing different TMPs and comparing experimentally determined HER activities with the hydrogen adsorption free energies, ΔG H , calculated by density functional theory, we showed that the TMPs follow a volcano relationship for the HER. Using our combined experimental–theoretical model, we predicted that the mixed metal TMP, Fe 0.5 Co 0.5 P, should have a near-optimal ΔG H . We synthesized several mixtures of Co and Fe phosphides alloys and confirmed that Fe 0.5 Co 0.5 P exhibits the highest HER activity of the investigated TMPs (Energy & Environmental Science, 2015). The understanding gained as to how to improve catalytic activity for the HER, particularly for non-precious metal materials, is important to DOE targets for sustainable H 2 production. OER: We have developed a SrIrO 3 /IrO x catalyst for acidic conditions (submitted, 2016). The SrIrO 3 /IrO x catalyst significantly outperforms rutile IrO 2 and RuO 2 , the only other OER catalysts to have reasonable stability and activity in acidic electrolyte, and in fact demonstrates the best activity for any known OER catalyst measured in either acidic or in alkaline electrolyte. For alkaline conditions we have demonstrated that the combined effect of cerium as a dopant and gold as a metal support, significantly enhances the OER activity of electrodeposited NiO x films. This NiCeO x -Au catalyst delivers high OER activity in alkaline media, and is among the most active OER electrocatalysts reported to date (Nature Energy, accepted 2016). These studies of new catalysts for the OER, both in acid and in base, are fundamental to enabling new technologies of interest for the DOE, including the production of sustainable fuels and chemicals. ORR: One method to significantly reduce the Pt loading in fuel cell devices is to increase the ORR activity of Pt based systems. To this end we have synthesized a high surface area supported meso-structured Pt x Ni alloy thin film with a double gyroid morphology that both exhibits high activity and stability for the ORR (submitted, 2016). We have furthermore developed a Ru-core, Pt-shell system that improves the per Pt site activity by more than a factor of 2 (ChemElectroChem, 2014). Further refinement, optimizing Pt-shell thickness and reducing particle sintering during processing, enabled us to obtain a mass activity that is 2 times higher than commercial Pt/C from TKK. These are important contributions to the DOE goal of reducing Pt loading since an improved understanding of how to increase mass activity and stability helps enable low Pt content fuel cells.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Composite Structured Surfaces for Durable Dropwise Condensation

Condensation heat transfer is a vital process for a plethora of industrial application. Dropwise condensation of steam on hydrophobic polymers, typified by the formation of discrete water droplets which shed and clear the surface for re-nucleation, has a 10X higher heat transfer coefficient when compared to filmwise condensation on bare metallic surfaces. However, 8 decades of research have conclusively demonstrated a lack of durability of the hydrophobic coatings during dropwise condensation to quantify industrial implementation. They key bottleneck is the coating conundrum, which states that thick hydrophobic coatings (> 10 µm) are required for higher durability, while thin hydrophobic coatings (< 1 µm) are required for low parasitic thermal resistance due to the low intrinsic thermal conductivity of polymeric materials (k ~ 0.1 W/m·K). Here, we attempt to solve the conundrum by developing rationally-designed metal-polymer composite coatings to increase the effective thermal conductivity of the hydrophobic coating, thereby enabling thicker coatings for higher durability. We study nanowire, inverse opal, and sintered sphere metallic structures infilled with hydrophobic polymers. To quantify the heat transfer performance, we analyze the vapor-to-coolant and vapor-to-surface heat transfer coefficients of composite coated flat surfaces having varying wire/sphere diameters (D = 100 nm, 1 μm, 10 μm) and coating thickness (10 nm < t < 100 μm) using three-dimensional (3D), steady state, Comsol simulations. We show that analytical models such as Maxwell or effective medium theory fail to predict the composite thermal conductivity. By conducting simulation with two independent sets of boundary conditions; isothermal surfaces and convection, as well as by varying the interfacial metal fractions, we demonstrate the importance of 3D heat spreading near the coating-vapor and coating-substrate interface. To predict the wetting characteristics to ensure stable dropwise condensation, we coupled our 3D heat transfer simulations to a unified model for contact angle hysteresis on heterogeneous surfaces. Our wetting predictions identify the key tradeoff between low spreading resistance (high k, filmwise condensation) and low contact angle hysteresis (low k, dropwise condensation) on high and low surface metal fractions, respectively, and identify the optimum metallic structure, volume fraction, interfacial solid fraction, and thickness for enhanced durability. Our work provides a novel approach to utilize rational metallic nanostructuring to create composite hydrophobic coatings which promise enhanced durability.

Chang, Ho Chan↗
DOE OSTI2015

2D Surface Structures in Small Zeolite MFI Crystals

Utilization of new hierarchical zeolites comprised of small crystallites (<50 nm) provides enhanced processing rates in separation and catalytic applications. Yet, molecular permeation through surface pores in small zeolite crystals has been shown to control the overall rate, resulting in apparent site-to-site intracrystalline kinetics that vary by as much as three orders of magnitude. Here, the external surface of small zeolite MFI crystals was characterized by combining experimental kinetics and molecular simulation to evaluate the hypothesis of a two-dimensional distribution of surface pores that are either open or closed (i.e., fraction, popen). The movement of benzene through the MFI lattice and surface was evaluated with a discrete space kinetic Monte Carlo algorithm with varying particle sizes (1.0 nm ≤ R ≤ 640 nm) and fraction of surface pore openings (10 –4 < p open < 10 0 ). Introduction of randomly distributed surface pore blockages was shown to increase the molecular path length for adsorbates exiting the particle while maintaining a constant apparent activation energy, consistent with additional molecular motion near the internal surface. Comparison of the dimensionless surface barrier (λ = τ Surface /τ Bulk ) obtained by simulation to experimental measurements (zero length chromatography) for silicalite-1 particles (62 nm to 3 μm, 50–110 °C) reveals that the vast majority (>99.9%) of surface pores must be blocked (p open < 10 –3 ) to justify the observed surface permeation rate of hydrocarbon adsorbates.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fusion surface structure, function, and dynamics of gamete fusogen HAP2

HAP2 is a class II gamete fusogen in many eukaryotic kingdoms. A crystal structure of Chlamydomonas HAP2 shows a trimeric fusion state. Domains D1, D2.1 and D2.2 line the 3-fold axis; D3 and a stem pack against the outer surface. Surprisingly, hydrogen-deuterium exchange shows that surfaces of D1, D2.2 and D3 closest to the 3-fold axis are more dynamic than exposed surfaces. Three fusion helices in the fusion loops of each monomer expose hydrophobic residues at the trimer apex that are splayed from the 3-fold axis, leaving a solvent-filled cavity between the fusion loops in each monomer. At the base of the two fusion loops, Arg185 docks in a carbonyl cage. Comparisons to other structures, dynamics, and the greater effect on Chlamydomonas gamete fusion of mutation of axis-proximal than axis-distal fusion helices suggest that the apical portion of each monomer could tilt toward the 3-fold axis with merger of the fusion helices into a common fusion surface.

Feng, Juan↗
DOE OSTI2016

Direct water decomposition on transition metal surfaces: Structural dependence and catalytic screening

Density functional theory calculations are used to investigate thermal water decomposition over the close-packed (111), stepped (211), and open (100) facets of transition metal surfaces. A descriptor-based approach is used to determine that the (211) facet leads to the highest possible rates. As a result, a range of 96 binary alloys were screened for their potential activity and a rate control analysis was performed to assess how the overall rate could be improved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Modeling Surface Structure Derived from Laser Altimeter Return Waveforms Using High-Resolution Elevation Data

The upcoming generation of operational spaceborne laser altimeters (i.e VCL and GLAS) record the interaction of emitted laser radiation with terrestrial surfaces in the form of a digitized waveform. We show that we can accurately model return laser altimeter waveforms as the sum of the reflections from individual surfaces within laser footprints. In one case, we predict return waveforms using high resolution elevation data generated by a small-footprint laser altimeter in a dense tropical forest. We compare over 3000 modeled and recorded waveform pairs using the Pearson correlation. The modeled and recorded waveforms are highly correlated, with a mean correlation of 0.90 and a median of 0.95. The mean correlation is highly dependent on the relative positions of the data sets. By shifting the relative locations of the two compared data sets, we infer that the data are colocated to within 0.4$\sim$m horizontally and 0.12$\sim$m vertically. The high degree of correlation shows that we can reliably synthesize the vertical structure information measured by medium-large footprint laser altimeters for complex, dense vegetation.

Blair, J. Bryan↗
DOE OSTI2023

Influence of Pore Surface Structure and Contents on Shock-Induced Collapse and Energy Localization

The majority of computational efforts in the shockwave driven collapse of porosity focus on idealized pore geometries and structures. These give significant insight into the physical mechanisms in play, but omit some potentially important effects of real energetic materials. Here, to address this, we simulate pore collapse in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) for four types of pore surfaces and fillings: an idealized cylindrical pore, a pore surface coated with polymer, a melted/amorphous pore surface, and a pore filled with gas molecules. We find that these perturbations to the pore structure result in only minor changes to the highly complex collapse mechanisms. However, significant differences in hotspot temperature are observed, with peak temperatures ranging over several hundred Kelvin. The polymer-coated system has the most effect, lowering the hotspot temperature by 300 K, and also limiting the manifestation of intramolecular strain energy that is known to induce mechanochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗