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NASA NTRS2006

Layered Deposits of Arabia Terra and Meridiani Planum: Keys to the Habitability of Ancient Mars

Understanding the habitability of ancient Mars is a key goal in the exploration of that planet. Evidence for conditions favorable to early life must be sought in ancient sedimentary rocks, such as those of Arabia Terra and Meridiani Planum. Arabia Terra, the northernmost extension of the ancient highlands, is dominated by cratered plains and minor ridged units. These plains extend south into the adjacent Meridiani Planum. The Opportunity rover landed in northern Meridiani, close to the border with Arabia. High resolution MOC images reveal extensive layered sequences across much of the Arabia and Meridiani region. These layers have been interpreted as eroded remnants of sedimentary rock deposits (Edgett, 2005). The layered sequences are concentrated in the SW quadrant of Arabia and in northern Meridiani. Preliminary mapping by Edgett (2005) distinguished four large scale layered sequences in the Arabia and Meridiani region. These have dimensions of hundreds to more than 1,000 km. MOLA altimetry shows that each of the sequences can attain a thickness of 200 to 400 m, with a total thickness greater than 1 km. The sequences are generally flat lying, with regional slopes of a few degrees. Much finer layering is evident within a number of craters. The plains and ridged units of the Arabia and Meridiani region were originally mapped as Noachian based on crater statistics, particularly the number of large craters (Scott and Carr, 1978). The layered sequences in the current study postdate many, but not all, of these large craters. The layered sequences have partially or totally filled a number of craters with diameters ranging from 20 to over 50 km. The topmost layered sequence, as well as the lower two sequences, have intermediate thermal inertia, as derived from THEMIS, indicative of moderate induration. The TES spectra from the lower sequences include features indicative of basalt. Some areas of the topmost sequence, which includes the Opportunity landing site, have TES spectra dominated by hematite. Just below this topmost sequence lies a sequence with higher thermal inertia, indicative of more indurated or coarser grained material. The TES spectra of this sequence lack distinctive mineral features, and the rocks may be obscured by a thin coating of dust. The layers have been extensively eroded. The uppermost sequences are characterized by deeply scalloped boundaries. Filled craters have been partially exhumed. Finely layered deposits within craters have been strongly dissected. Landforms uniquely attributable to wind erosion are rare, but erosive styles and geomorphology characteristic of water and possibly ice are present. The layered sequences in Arabia Terra and Meridiani Planum likely reflect an epoch when the planet was much more habitable than it is today. Several areas in these layered sequences are under intensive study as candidate landing sites for the 2009 Mars Science Laboratory.

Allen, Carlton C.↗

NASA NTRSDate not supplied

HSRL-2 Observations of Aerosol Variability and Mixing During Boundary Layer Evolution in Houston

The NASA Langley airborne multi-wavelength High Spectral Resolution Lidar (HSRL-2) provides vertical distribution of aerosol optical properties as ?curtains? of aerosol extinction, backscatter and depolarization along the flight track, plus intensive properties that are used to infer aerosol type and external mixing of types. Deployed aboard the NASA Langley King Air on the DISCOVER-AQ field mission in Houston in September 2013, HSRL-2 flew a pattern that included 18 ground sites, repeated four times a day, coordinated with a suite of airborne in situ measurements. The horizontally and vertically resolved curtains of HSRL-2 measurements give an unparalleled view of the spatial and temporal variability of aerosol, which provide broad context for interpreting other measurements and models. In Houston, HSRL-2 generally observed significant variability with distinct layering: boundary layer, residual layer, and frequent upper layers of smoke transported from the Mississippi Valley. The period from Sep. 11-14 is notable for a large aerosol build-up and persistent layers in the free troposphere. We investigate the aerosol properties and evolution using the vertically resolved HSRL-2 measurements, typing and mixture analysis techniques, and boundary layer detection. Between morning and afternoon overpasses, as the boundary layer grows, many distinctions between the layers are lost as the aerosols become mixed. As the boundary layer collapses overnight, the aerosols are cut off and are observed in a distinct residual layer the following day. HSRL-2 measurements of the upper smoke layers suggest slightly different properties each day as new smoke enters the region, while the morning boundary layer indicates more similarity in local emissions day-to-day. HSRL-2 intensive variables (indicators of aerosol type) reflect complex yet predictable mixing. We will present the analysis of aerosol mixtures, and explore the WRF-Chem chemical transport model along the HSRL-2 flight path.

Sharon P Burton↗

DOE OSTI2026

First principles band structure of interacting phosphorus and boron/aluminum δ -doped layers in silicon

Silicon can be heavily doped with phosphorus in a single atomic layer (a δ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope silicon with acceptor-based δ layers using either boron or aluminum, making it feasible to create devices with interacting δ layers with opposite polarity. Using density functional theory, we calculate the electronic structure of a phosphorus-based δ layer interacting with a boron or aluminum δ layer, varying the distances between the δ layers. At separations 1 nm and smaller, the dopant potentials overlap and largely cancel each other out, leading to an electronic structure closely mimicking intrinsic silicon. At separations greater than 1 nm, the two δ layers behave independently of one another, with an equivalent electronic structure to a p–n diode with an intrinsic layer taking the place of the depletion region. One mechanism for charge transfer between δ layers at larger distances could be tunneling, where we see a tunneling probability exceeding what would be seen for a standard silicon 1.1 eV triangular barrier, indicating that the interaction between delta layers may enhance tunneling compared to a traditional junction.

delta layers↗

DOE OSTI2025

General trends of superconducting pairing and magnetic correlations in the Ruddlesden-Popper nickelate 𝑚-layered superconductors La 𝑚+1 ⁢Ni 𝑚 ⁢O 3⁢𝑚+1

Here, we report a comprehensive theoretical analysis of the Ruddlesden-Popper layered nickelates La 𝑚+1 ⁢Ni 𝑚 ⁢O 3⁢𝑚+1 (𝑚 = 1 to 6) under pressure. These materials have recently received significant attention due to the discovery of superconductivity in some nickelates under pressure. Our results suggest that, while these Ruddlesden-Popper layered nickelates display many similarities, they also show noticeable differences. One of the common features of La 𝑚+1 ⁢Ni 𝑚 ⁢O 3⁢𝑚+1 is that the electronic states near the Fermi level are mainly contributed by Ni 3⁢𝑑 orbitals, slightly hybridized with O 2⁢𝑝 orbitals. The Ni 𝑑 3⁢𝑧 2 −𝑟 2 orbitals display bonding-antibonding, or bonding-antibonding-nonbonding, characteristic splittings, depending on the even or odd number of stacking layers 𝑚. In addition, the ratio of the in-plane interorbital hopping between 𝑑 3⁢𝑧 2 −𝑟 2 and 𝑑 𝑥 2 −𝑦 2 orbitals and in-plane intraorbital hopping between 𝑑 𝑥 2 −𝑦 2 orbitals was found to be large in La 𝑚+1 ⁢Ni 𝑚 ⁢O 3⁢𝑚+1 (𝑚 = 1 to 6), and this ratio increases from 𝑚 = 1 to 𝑚 = 6, suggesting that the in-plane hybridization will increase as the layer number 𝑚 increases. In contrast to the dominant 𝑠 ± -wave state driven by spin fluctuations in the bilayer La 3 ⁢Ni 2⁢ O 7 and trilayer La 4 ⁢Ni 3 ⁢O 10 , two nearly degenerate 𝑑 𝑥 2 −𝑦 2 -wave and 𝑠 ± -wave leading states were obtained in the four-layer stacking La 5⁢ Ni 4 ⁢O 13 and five-layer stacking La 6 ⁢Ni 5 ⁢O 16 . The leading 𝑠 ± -wave state was recovered in the six-layer material La 7 ⁢Ni 6 ⁢O 19 with slightly higher calculated pairing strength 𝜆 than that of the 𝑑 𝑥 2 −𝑦 2 -wave state. All this evidence suggests that both 𝑠 ± -wave and 𝑑 𝑥 2 −𝑦 2 -wave channels are strongly competing in the high-order niceklates based on our random-phase approximation calculations. In general, at the level of the random-phase approximation treatment, the superconducting transition temperature 𝑇 𝑐 decreases in stoichiometric bulk systems from the bilayer La 3 ⁢Ni 2 ⁢O 7 to the six-layer La 7 ⁢Ni 6 ⁢O 19 , despite the 𝑚-dependent dominant pairing. Both in-plane and out-of-plane magnetic correlations are found to be quite complex. Within the in-plane direction, we obtained the peak of the magnetic susceptibility at 𝐪 = (0.6⁢𝜋, 0.6⁢𝜋) for La 5 ⁢Ni 4 ⁢O 13 (𝑚 = 4) and La 7 ⁢Ni 6 ⁢O 19 (𝑚 = 6) and at 𝐪 = (0.7⁢𝜋, 0.7⁢𝜋) for La 6⁢ Ni 5⁢ O 16 (𝑚 = 5). Along the out-of-plane direction, four layers are coupled as ↓−↑−↑−↓ in La 5 ⁢Ni 4⁢ O 13 , five layers are coupled as ↑−↑−↓−↑−↑ in La 6 ⁢Ni 5 ⁢O 16 , and six layers are coupled as ↑−↓−↓−↑−↑−↓ in La 7 ⁢Ni 6 ⁢O 19 .

Zhang, Yang [Univ. of Tennessee, Knoxville, TN (Un↗

DOE OSTI2024

Mechanisms and models of the turbulent boundary layers at transcritical conditions

Computational models for high-pressure transcritical turbulence in wall-modeled large-eddy simulation typically rely on wall-function models to overcome the need for resolving the boundary layer structures. However, the mechanisms and models of turbulent boundary layer at transcritical conditions remain poorly understood since the near-wall flow and heat transfer are significantly affected by the enhanced fluctuations and steep gradients in thermodynamic properties. Here, to address this issue, we study the mechanisms of transcritical turbulent boundary layers and wall-attached models at transcritical conditions. It is shown that the real-fluid variable-property effects are associated with the coupling between the near-wall cycle and the wall-normal coherent motions in the outer layer, resulting in the amplification of turbulent energy in the outer layer and noticeable energy transfer between the log-layer and the outer layer; hence, turbulence in the log-layer is modulated by the outer layer. Based on this underlying physical principle, we propose the characteristic velocity and length scales for the attached eddy at transcritical conditions, and extend the attached eddy model to transcritical turbulent boundary layers by introducing a mixed scaling that incorporates both inner and outer scalings. We show that the new characteristic scales and extended attached-eddy model perform well in characterizing the structures in transcritical turbulent boundary layers.

Li, Fangbo↗

DOE OSTI2023

Shifting Layer Heights for Closed-Loop Contours in Additive Manufacturing

Traditional slicing for 3D printing involves a planar cross-sectioning process to create layers. These layers are stacked one on top of the next representing a butt-joint, which is typically the weakest direction for loading a 3D printed part. Because the layers are printed sequentially, no material or reinforcement connects from one layer to the next. This clean layer line between layers is easy to break or separate. To fix this, the authors have implemented a new approach to shift the height of every other closed-loop contour toolpath such that a clean layer line no longer exists. This bead shifting approach involves moving every other contour by half a layer height, after the cross-sectioning step, so that a straight line cannot be drawn between layers. To maintain the original object geometry, a half height layer is printed for the first and last layer to create a flat top and bottom surface. This functionality has been implemented and tested as part of ORNL Slicer 2, an open-source toolpathing software package.

Roschli, Alex↗

DOE OSTI2023

Variations in boundary layer stability across Antarctica: a comparison between coastal and interior sites

The range of boundary layer stability profiles, from the surface to 500 m a.g.l. (above ground level), present in radiosonde observations from two continental-interior (South Pole Station and Dome Concordia Station) and three coastal (McMurdo Station, Georg von Neumayer Station III, and Syowa Station) Antarctic sites, is examined using the self-organizing maps (SOMs) neural network algorithm. A wide range of potential temperature profiles is revealed, from shallow boundary layers with strong near-surface stability to deeper boundary layers with weaker or near-neutral stability, as well as profiles with weaker near-surface stability and enhanced stability aloft, above the boundary layer. Boundary layer regimes were defined based on the range of profiles revealed by the SOM analysis; 20 boundary layer regimes were identified to account for differences in stability near the surface as well as above the boundary layer. Strong, very strong, or extremely strong stability, with vertical potential temperature gradients of 5 to in excess of 30 K per 100 m, occurred more than 80 % of the time at South Pole and Dome Concordia in the winter. Weaker stability was found in the winter at the coastal sites, with moderate and strong stability (vertical potential temperature gradients of 1.75 to 15 K per 100 m) occurring 70 % to 85 % of the time. Even in the summer, moderate and strong stability is found across all five sites, either immediately near the surface or aloft, just above the boundary layer. While the mean boundary layer height at the continental-interior sites was found to be approximately 50 m, the mean boundary layer height at the coastal sites was deeper, around 110 m. Further, a commonly described two-stability-regime system in the Arctic associated with clear or cloudy conditions was applied to the 20 boundary layer regimes identified in this study to understand if the two-regime behavior is also observed in the Antarctic. It was found that moderate and strong stability occur more often with clear- than cloudy-sky conditions, but weaker stability regimes occur almost equally for clear and cloudy conditions.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1981

Theoretical and lidar studies of the density response of the mesospheric sodium layer to gravity wave perturbations

The density response of atmospheric layers to gravity waves is developed in two forms, an exact solution and a perturbation series solution. The degree of nonlinearity in the layer density response is described by the series solution whereas the exact solution gives insight into the nature of the responses. Density perturbation in an atmospheric layer are shown to be substantially greater than the atmospheric density perturbation associated with the propagation of a gravity wave. Because of the density gradients present in atmospheric layers, interesting effects were observed such as a phase reversal in the linear layer response which occurs near the layer peak. Once the layer response is understood, the sodium layer can be used as a tracer of atmospheric wave motions. A two dimensional digital signal processing technique was developed. Both spatial and temporal filtering are utilized to enhance the resolution by decreasing shot noise by more han 10 dB. Many of the features associated with a layer density response to gravity waves were observed in high resolution density profiles of the mesospheric sodium layer. These include nonlinearities as well as the phase reversal in the linear layer response.

Shelton, J. D.↗

NASA NTRS1993

LIF measurements of scalar mixing in turbulent shear layers

The structure of shear layer flows at high Reynolds numbers remains a very interesting problem. Straight mixing layers have been studied and yielded information on the probability density function (pdf) of a passive scalar across the layer. Konrad and Koochesfahani & Dimotakis measured the pdf of the mixture fraction for mixing layers of moderate Reynolds numbers, each about 25,000 (Re based on velocity difference and visual thickness). Their measurements showed a 'non-marching' pdf (central hump which is invariant from edge to edge across the layer), a result which is linked to the visualizations of the spanwise Kelvin-Helmholtz (K-H) instability mode, which is the primary instability for plane shear layer flows. A secondary instability mode, the Taylor-Gortler (T-G) instability, which is associated with streamwise vortical structures, has also been observed in shear layers. Image reconstruction by Jimenez et al. and volume renderings by Karasso & Mungal at low Re numbers have demonstrated that the K-H and the T-G instability modes occur simultaneously in a non-mutually destructive way, evidence that supports the quasi two-dimensional aspect of these flows and the non-marching character of the pdf at low Reynolds numbers. At higher Re numbers though, the interaction of these two instability modes is still unclear and may affect the mixing process. In this study, we perform measurements of the concentration pdf of plane mixing layers for different operating conditions. At a speed ratio of r = U(sub 1)/U(sub 2) = 4:1, we examine three Reynolds number cases: Re = 14,000, Re = 31,000, and Re = 62,000. Some other Re number cases' results, not presented in detail, are invoked to explain the behavior of the pdf of the concentration field. A case of r = 2.6:1 at Re = 20,000 is also considered. The planar laser-induced fluorescence technique is used to yield quantitative measurements. The different Re are obtained by changing the velocity magnitudes of the two streams. The question of resolution of these measurements is addressed. In order to investigate the effects of the initial conditions on the development and the structure of the mixing layer, the boundary layer on the high-speed side of the splitter plate is tripped. The average concentration and the average mixed fluid concentration are also calculated to further understand the changes in the shear layer for the different cases examined.

Karasso, Paris S.↗

NASA NTRS1956

On the Contribution of Turbulent Boundary Layers to the Noise Inside a Fuselage

The following report deals in preliminary fashion with the transmission through a fuselage of random noise generated on the fuselage skin by a turbulent boundary layer. The concept of attenuation is abandoned and instead the problem is formulated as a sequence of two linear couplings: the turbulent boundary layer fluctuations excite the fuselage skin in lateral vibrations and the skin vibrations induce sound inside the fuselage. The techniques used are those required to determine the response of linear systems to random forcing functions of several variables. A certain degree of idealization has been resorted to. Thus the boundary layer is assumed locally homogeneous, the fuselage skin is assumed flat, unlined and free from axial loads and the 'cabin' air is bounded only by the vibrating plate so that only outgoing waves are considered. Some of the details of the statistical description have been simplified in order to reveal the basic features of the problem. The results, strictly applicable only to the limiting case of thin boundary layers, show that the sound pressure intensity is proportional to the square of the free stream density, the square of cabin air density and inversely proportional to the first power of the damping constant and to the second power of the plate density. The dependence on free stream velocity and boundary layer thickness cannot be given in general without a detailed knowledge of the characteristics of the pressure fluctuations in the boundary layer (in particular the frequency spectrum). For a flat spectrum the noise intensity depends on the fifth power of the velocity and the first power of the boundary layer thickness. This suggests that boundary layer removal is probably not an economical means for decreasing cabin noise. In general, the analysis presented here only reduces the determination of cabin noise intensity to the measurement of the effect of any one of our variables (free stream velocity, boundary layer thickness, plate thickness or the characteristic velocity of propagation in the plate). The plate generates noise by vibrating in resonance over a wide range of frequencies and increasing the damping constant is consequently an effective method of decreasing noise generation. One of the main features of the results is that the relevant quantities upon which noise intensity depends are non-dimensional numbers in which boundary layer and plate properties enter as ratios. This is taken as an indication that in testing models of structures for boundary layer noise it is not sufficient to duplicate in the model the structural characteristics of the fuselage. One must match properly the characteristics of the exicitng pressure fluctuations to that of the structure.

Corcos, G. M.↗

NASA NTRS1950

High-Subsonic Performance Characteristics and Boundary-Layer Investigations of a 12 10-Inch-Inlet-Diameter Conical Diffuser

Performance and boundary-layer data were taken in a 12 degree 10-inch inlet-diameter conical diffuser of 2:1 exit- to inlet-area ratio. These data were taken for two inlet-boundary-layer conditions. The first condition was that of a thinner inlet boundary later (boundary-layer displacement thickness, delta* approximately equal to 0.034) produced by an inlet section approximately 1 inlet diameter in length between the entrance bell and the diffuser. The second condition was a thicker inlet boundary layer (delta* approximately equal to 0.120) produced by an additional inlet section length of approximately 6 diameters. Longitudinal static-pressure distributions were measured fro wall static orifices. Transverse total- and static-pressure surveys were made at the inlet and exit stations. Boundary-layer velocity distributions were measured at seven stations between the inlet and exit. These data were obtained for a Reynolds number (based on inlet diameter) range of 1 x 10(exp 6) to 3.9 x 10(exp 6). The corresponding Mach number range was from M = 0.2 to choking. At the maximum-power-available condition supersonic flow was obtained as far as 4.5 inches downstream from the diffuser inlet with a maximum Mach number of M approximately equal to 1.5. The total-pressure loss through the diffuser in percentage of inlet dynamic pressure was approximately 2.5 percent for the thinner inlet boundary later and 5.5 percent for the thicker inlet boundary later over the lower subsonic range. These valued increased with increasing flow rate- the values for the thicker inlet boundary later more than those for the thinner inlet boundary layer. The diffuser effectiveness, expressed as the ratio of the actual static-pressure rise to the ideal static-pressure rise, was about 85 percent for the thinner inlet boundary layer and about 67 percent for the thicker inlet boundary later in the lower subsonic range. These values decrease with increasing flow rate. Separated flow was observed for both inlet-boundary-layer conditions in the region of adverse pressure gradient just downstream of the transition curvature from inlet section to diffuser. The flow for the thinner-inlet-boundary-layer condition did not fully re-establish itself along the diffuser walls. The thicker inlet-boundary-layer flow, while not completely re-establishing the normal flow pattern downstream of the separated region, did re-establish more successfully than the thinner inlet boundary layer.

Little, B. H., Jr.↗

NASA NTRS2007

Effect of an Opaque Reflecting Layer on the Thermal Behavior of a Thermal Barrier Coating

A parametric study using a two-flux approximation of the radiative transfer equation was performed to examine the effects of an opaque reflective layer on the thermal behavior of a typical semitransparent thermal barrier coating on an opaque substrate. Some ceramic materials are semitransparent in the wavelength ranges where thermal radiation is important. Even with an opaque layer on each side of the semitransparent thermal barrier coating, scattering and absorption can have an effect on the heat transfer. In this work, a thermal barrier coating that is semitransparent up to a wavelength of 5 micrometers is considered. Above 5 micrometers wavelength, the thermal barrier coating is opaque. The absorption and scattering coefficient of the thermal barrier was varied. The thermal behavior of the thermal barrier coating with an opaque reflective layer is compared to a thermal barrier coating without the reflective layer. For a thicker thermal barrier coating with lower convective loading, which would be typical of a combustor liner, a reflective layer can significantly decrease the temperature in the thermal barrier coating and substrate if the scattering is weak or moderate and for strong scattering if the absorption is large. The layer without the reflective coating can be about as effective as the layer with the reflective coating if the absorption is small and the scattering strong. For low absorption, some temperatures in the thermal barrier coating system can be slightly higher with the reflective layer. For a thin thermal barrier coating with high convective loading, which would be typical of a blade or vane that sees the hot sections of the combustor, the reflective layer is not as effective. The reflective layer reduces the surface temperature of the reflective layer for all conditions considered. For weak and moderate scattering, the temperature of the TBC-substrate interface is reduced but for strong scattering, the temperature of the substrate is increased slightly.

Spuckler, Charles M.↗

NASA NTRS2005

Multi-Layer Laminated Thin Films for Inflatable Structures

Special-purpose balloons and other inflatable structures would be constructed as flexible laminates of multiple thin polymeric films interspersed with layers of adhesive, according to a proposal. In the original intended application, the laminate would serve as the envelope of the Titan Aerobot a proposed robotic airship for exploring Titan (one of the moons of Saturn). Potential terrestrial applications for such flexible laminates could include blimps and sails. In the original application, the multi-layered laminate would contain six layers of 0.14-mil (0.0036-mm)-thick Mylar (or equivalent) polyethylene terephthalate film with a layer of adhesive between each layer of Mylar . The overall thickness and areal density of this laminate would be nearly the same as those of 1-mil (0.0254-mm)-thick monolayer polyethylene terephthalate sheet. However, the laminate would offer several advantages over the monolayer sheet, especially with respect to interrelated considerations of flexing properties, formation of pinholes, and difficulty or ease of handling, as discussed next. Most of the damage during flexing of the laminate would be localized in the outermost layers, where the radii of bending in a given bend would be the largest and, hence, the bending stress would be the greatest. The adverse effects of formation of pinholes would be nearly completely mitigated in the laminate because a pinhole in a given layer would not propagate to adjacent layers. Hence, the laminate would tend to remain effective as a barrier to retain gas. Similar arguments can be made regarding cracks: While a crack could form as a result of stress or a defect in the film material, a crack would not propagate into adjacent layers, and the adjacent layer(s) would even arrest propagation of the crack. In the case of the monolayer sheet, surface damage (scratches, dents, permanent folds, pinholes, and the like) caused by handling would constitute or give rise to defects that could propagate through the thickness as cracks or pinholes that would render the sheet less effective or ineffective as a barrier. In contrast, because damage incurred during handling of the laminate would ordinarily be limited to the outermost layers, the barrier properties of the laminate would be less likely to be adversely affected. Therefore, handling of the laminate would be easier because there would be less of a need to exercise care to ensure against surface damage.

Yavrouian, Andre↗

DOE OSTI2023

Multi-layered diamond-like carbon coating for electronic components

A multi-layer coating on an outer surface of a substrate includes a first layer applied directly to the outer surface of the substrate. The first layer includes diamond-like carbon (DLC) configured to mitigate metal whisker formation. A second layer is applied on a top surface of the first layer. The second layer is a conformal coating that includes a second material configured to bind to the top surface of the first layer and fill any microfractures that may form in the first layer. Optionally, a third layer is applied on a top surface of the second layer and includes DLC configured to protect the second layer from oxidation and degradation.

Selter, Thomas Matthew↗

DOE OSTI2023

Investigation of Electron Extraction and Protection Layers on Cu 2 O Photocathodes

Many semiconductor photoelectrodes used for solar fuel production require the addition of buffer and protection layers to enhance their solar-to-fuel conversion efficiency and long-term stability. For example, Cu 2 O, which is the most efficient oxide-based photocathode but suffers from photocorrosion, has been assembled with various buffer and protection layers to suppress photocorrosion and use more photoexcited electrons for useful reactions such as water reduction to H 2 . However, the abilities of various buffer and protection layers to extract electrons from Cu 2 O have never been directly evaluated. Instead, their abilities were estimated based on the photocurrent for water reduction after adding a hydrogen evolution catalyst on top of them. In these evaluations, as the photocurrent is affected not only by the buffer or protection layer but also by the catalyst, the ability of the buffer or protection layer to extract electrons from Cu 2 O could not be accurately determined or compared. Here, in this study, we demonstrate that 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPOL), whose reduction rate is faster than the photocorrosion rate of Cu 2 O, can be used as an effective electron scavenger to directly evaluate any change caused by a buffer or protection layer in electron-hole separation in Cu 2 O. In particular, we compared the performances of ZnO and TiO 2 layers on Cu 2 O for extracting electrons and suppressing photocorrosion. We also compared the performances of TiO 2 layers prepared by electrodeposition and atomic layer deposition (ALD) to show that the deposition method can make a striking impact on the performance of the same TiO 2 because it can affect the critical characteristics of the layer (e.g., defect levels, conductivity, interfacial atomic arrangements) that govern interfacial charge transfer in multilayer photoelectrodes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials

Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune the electron correlation. These platforms rely on exfoliating vdW materials down to a single vdW layer and a few vdW layers. We calculate the intrinsic layer-dependent surface and exfoliation energies of typical vdW materials such as graphite, h-BN, black P, MX 2 (M = Mo or W; X = S, Se, or Te), MX (M = Ga or In; X = S, Se, or Te), Bi 2 Te 3 , and MnBi 2 Te 4 using density functional theory. For exchange-correlation functionals with explicit vdW interaction, a single vdW layer always has the smallest surface energy, giving a surface energy reduction when compared to that of thicker vdW layers. Furthermore, the magnitude of this surface energy reduction quickly decreases with an increase in the number of atomic layers inside the single vdW layer for different vdW materials. Such atomic-layer dependence in surface energy reduction helps explain the different effectiveness of exfoliation for different vdW materials down to a single vdW layer.

Anode materials↗

DOE OSTI2024

Hydrogen Bonding Inside Anionic Polymeric Brush Layer: Machine Learning-Driven Exploration of the Relative Roles of the Polymer Steric Effect, Charging, and Type of Screening Counterions

This paper employs a combination of all-atom molecular dynamics (MD) simulations and unsupervised machine learning (ML) for studying the water-water hydrogen bonds (HBs) inside the anionic poly-acrylic acid (PAA) brushes modeled using all-atom MD simulations. PAA brush layer with different charge fraction (f), namely f=0, f=0.25, and f=1, is considered. Water-water interactions, both inside and outside the brush layer, are represented through distinct clusters of tupules of variables representing distances associated with the interacting water molecules. While clusters representing the HBs are present for water inside and outside the brushes, several clusters representing the long-range water-water interactions are missing for the water molecules inside the highly charged (f=1) PAA brushes. More importantly, inside highly charged brushes, the edge of the clusters representing the water-water HBs is progressively shortened, as compared to that in the bulk. Both these results stem from the presence of the PAA brushes imparting the steric effect and the charge effect, or the effect associated with enhanced interactions of water molecules with PE charges and counterions, thereby disrupting the water connectivity. This water-charged-species interaction also increases the water-water HB angle, i.e., makes the water-water HBs less stable inside the highly charged PAA brush layer. The narrowing of the clusters representing the HBs and the alteration of the angle characterizing the HBs confirm that the conditions defining the water-water HBs change inside the PAA brush layer as a function of the charges on the PAA brush layer. Furthermore, we show that the use of the generic definition of HBs, as compared to using our simulation-motivated modified definition of water-water HBs, overpredict the number of water-water HBs inside the PAA brush layer. Finally, we employ this all-atom-MD-ML framework to quantify the effect of other types of screening counterions (Li + , Ca 2+ , and Y 3+ ions) in determining the water-water interactions and water-water HB properties inside the PAA brush layer. Furthermore, the findings of the present study, confirming the weakening of water-water HBs inside the PAA brush layer, points to the possibility that the water molecules will be more available for hydrating the brush layer and counterions, thereby leading to a more pronounced wetting of the PAA brush layer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Automatic Boundary-Layer Adaptation of Structured Grids in VULCAN-CFD

In supersonic and hypersonic flow computations, well-resolved boundary layers are essential for accurate quantification of surface heating and transition prediction, particularly via linear stability analysis. Grid design for hypersonic flows with shocks, boundary-layer separation, and/or complex mean flow features incorporating spanwise/azimuthal inhomogeneities is a difficult issue. In comparison to a manual grid adaptation procedure, an autonomous grid adaptation technique offers significant improvements in computing time and solution quality. The VULCAN-CFD solver already includes a validated procedure for automatic adaption of structured grids to the bow shock. The present focus is on implementing an automatic boundary-layer adaptation capability in VULCAN-CFD that adapts structured, multiblock grids to both the bow shock and the boundary layer at the same time. The boundary-layer adaptation algorithm allows the user to specify the number of cells within the boundary layer, along with the input parameters used for detecting the edge of the boundary layer, namely, the variable used in the edge detection criterion,the edge detection method, the detection direction, and the relaxation factor used during the morphing of the grid. The algorithm automatically distributes grid points along the wall-normal direction to achieve a smooth variation in grid spacing from the edge of the boundary layer to a"junction" location within the outer part of the grid. Illustrative results are presented for three different high-speed configurations: the two-dimensional flow over a cylinder at Mach 17.6 and unit Reynolds number of Re=0.38x10^6 m^-1, the axisymmetric flow over a cone-cylinder-flare model at Mach 6.0 and Re = 10.5×10^6 m^-1, and the three-dimensional flow over a blunt, 7-degree half-angle cone at 5-degree angle of attack in a Mach 9.79 flow with Re = 17.1×10^6 m^-1. The automated boundary-layer adaptation is shown to provide an adequate grid topology that is aligned with the bow shock in the outer part of the grid and also resolves the viscous boundary-layer region close to the surface.

boundary layer transition↗