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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Unusual Behavior of the Coercive Field in a (CoFeB){sub x}(LiNbO{sub y}){sub 100 –x} Nanocomposite with a High Content of Magnetic Ions in an Insulating Matrix

The temperature behavior of the coercive field H{sub c}(T) and the magnetic anisotropy in (CoFeB){sub x}(LiNbO{sub y}){sub 100 –x} nanocomposite films with a ferromagnetic alloy content x = 33–48 at % near the metal–insulator transition (x{sub c} ≈ 42 at %) have been studied by the magnetometry and ferromagnetic resonance methods. The films were ensembles of CoFe granules with lateral sizes of 2–4 nm, which are highly elongated (up to 10–15 nm) in the nanocomposite growth direction and embedded in a LiNbO{sub y} matrix with a high content of magnetic Fe{sup 2+} and Co{sup 2+} ions (up to 3 × 10{sup 22} cm{sup –3}). A nonmonotonic behavior of H{sub c}(T), viz., a sharp minimum at a temperature T{sub F} ≈ 50 K close to the blocking temperature (T{sub b}{sup ∗} ≈ 70 K) of the granule magnetic moment, has been detected in samples with x < 42 at %. The effective field of the perpendicular growth anisotropy (0.4–0.8 kOe) turns out to be an order of magnitude lower than the field of the granule shape anisotropy (about 7 kOe) and increases with x. The revealed peculiarities are explained by the fact that, apart from the ferromagnetic intergranular exchange interaction in an infinite cluster, the surface anisotropy effects involving magnetic ions in a thin layer adjacent to the cluster and responsible for the surface interaction fluctuations play a big role in the investigated percolation nanocomposites, enhancing the nanocomposite demagnetization at T ≈ T{sub F} ~ T{sub b}{sup ∗}.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Passive Oxide Film Growth Observed On the Atomic Scale

Despite of the ubiquitous presence of passivation on most metal surfaces, the microscopic-level picture of how surface passivation occurs has been hitherto unclear. Using the canonical example of the surface passivation of aluminum, here we employ in situ atomistic transmission electron microscopy observations and computational modeling to disentangle entangled microscopic processes and identify the atomic processes leading to the surface passivation. Based on atomic-scale observations of the layer-by-layer expansion of the metal lattice and its subsequent transformation into the amorphous oxide, it is shown that the surface passivation occurs via a two-stage oxidation process, in which the first stage is dominated by intralayer atomic shuffling whereas the second stage is governed by interlayer atomic disordering upon the progressive oxygen uptake. The first stage can be bypassed by increasing surface defects to promote the interlayer atomic migration that results in direct amorphization of multiple atomic layers of the metal lattice. The identified two-stage reaction mechanism and the effect of surface defects in promoting interlayer atomic shuffling can find broader applicability in utilizing surface defects to tune the mass transport and passivation kinetics, as well as the composition, structure and transport properties of the passivation films.

25 ENERGY STORAGE↗
DOE OSTI2017

Effect of nanoscale flows on the surface structure of nanoporous catalysts

Here, the surface structure and composition of a multi-component catalyst are critical factors in determining its catalytic performance. The surface composition can depend on the local pressure of the reacting species, leading to the possibility that the flow through a nanoporous catalyst can affect its structure and reactivity. Here, we explore this possibility for oxidation reactions on nanoporous gold, an AgAu bimetallic catalyst. We use microscopy and digital reconstruction to obtain the morphology of a two-dimensional slice of a nanoporous gold sample. Using lattice Boltzmann fluid dynamics simulations along with thermodynamic models based on first-principles total-energy calculations, we show that some sections of this sample have low local O 2 partial pressures when exposed to reaction conditions, which leads to a pure Au surface in these regions, instead of the active bimetallic AgAu phase. We also explore the effect of temperature on the surface structure and find that moderate temperatures (≈300–450 K) should result in the highest intrinsic catalytic performance, in apparent agreement with experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Incorporating Microtopography in a Land Surface Model and Quantifying the Effect on the Carbon Cycle

Abstract Northern peatlands are a terrestrial carbon store, with an annual sink of 0.1 Pg C yr −1 and a total storage estimate of 547 Pg C. Northern peatlands are also major contributors of atmospheric methane. Most land surface models do not accurately represent peatland carbon emissions, partly because they do not represent the hydrologic cycle and/or microtopography adequately. Interactions between water table depth and microtopography in peatlands influence decomposition and modulate CO 2 and CH 4 fluxes. A modified version of the land surface component of the Energy Exascale Earth System Model, was recently created to represent the microtopography and hydrology of a raised dome bog in northern Minnesota, USA. In this study, three microtopographic parameters are analyzed in the modified version: hummock height, hummock‐hollow spacing, and percent hollow. Terrestrial laser scanning observations are used to set uncertainty bounds for these parameters. Our model experiment results suggest that carbon‐related quantities of interest (QOI) were typically the most sensitive to hummock height, and those QOI (especially net ecosystem exchange, NEE) were sensitive to interactions between parameters. Furthermore, NEE was most relatively influenced by microtopographic parameters in the model, varying by 35%. We found that increasing hummock height resulted in more C being stored in plant tissue and less in soil organic matter. This coincided with decreases in Sphagnum and increases in Picea and shrub net primary production. These results suggest that future studies may consider extending prognostic capabilities of carbon cycling by incorporating hummock hollow microtopography into earth system models.

58 GEOSCIENCES↗
DOE OSTI2020

Azobenzene-based sinusoidal surface topography drives focal adhesion confinement and guides collective migration of epithelial cells

Surface topography is a key parameter in regulating the morphology and behavior of single cells. At multicellular level, coordinated cell displacements drive many biological events such as embryonic morphogenesis. However, the effect of surface topography on collective migration of epithelium has not been studied in detail. Mastering the connection between surface features and collective cellular behaviour is highly important for novel approaches in tissue engineering and repair. Herein, we used photopatterned microtopographies on azobenzene-containing materials and showed that smooth topographical cues with proper period and orientation can efficiently orchestrate cell alignment in growing epithelium. Furthermore, the experimental system allowed us to investigate how the orientation of the topographical features can alter the speed of wound closure in vitro. Our findings indicate that the extracellular microenvironment topography coordinates their focal adhesion distribution and alignment. These topographic cues are able to guide the collective migration of multicellular systems, even when cell–cell junctions are disrupted.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Effect of Particle Size and Specific Surface Area on the Determination of the Density of Nanocrystalline Silver Sulfide Ag{sub 2}S Powders

The effect of the particle size and specific surface area of silver sulfide powders on their density measured by the helium pycnometry method has been studied. Powders with different average particle sizes have been synthesized by hydrochemical deposition. The particle size of the silver sulfide powders has been determined by the Brunauer–Emmett–Teller method according to molecular nitrogen adsorption isotherms and, in the case of fine powders, by X-ray diffraction analysis according to diffraction reflection broadening. It has been shown that the density of the fine powders measured by helium pycnometry is underestimated compared with the true density, owing to the adsorption of helium by the highly developed surface of these powders.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Calculation of the lattice thermal conductivity in granular crystals

This paper provides a general model for the lattice thermal conductivity in granular crystals. The key development presented in this model is that the contribution of surface phonons to the thermal conductivity and the interplay between phonon anharmonic scattering and phonon scattering by boundaries are considered explicitly. Exact Boltzmann equation including spatial dependence of phonon distribution function is solved to yield expressions for the rates at which phonons scatter by the grain boundaries in the presence of intrinsic phonon scattering mechanisms. The intrinsic phonon scattering rates are calculated from Fermi's golden rule, and the vibration parameters of the model are derived as functions of temperature and crystallographic directions by using a lattice dynamics approach. The accuracy of the model is demonstrated with reference to experimental measurements regarding the effects of surface orientation and isotope composition on the thermal conductivity in single crystals, and the effect of grains size and shape on the thermal conductivity tensor in granular crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effective field theories for superconducting systems with multiple Fermi surfaces

In this work we investigate the description of superconducting systems with multiple Fermi surfaces. For the case of one Fermi surface we re-obtain the result that the superconductor is more precisely described as a topological state of matter. Studying the case of more than one Fermi surface, we obtain the effective theory describing a time reversal symmetric topological superconductor. These results are obtained by employing a general procedure to construct effective low energy actions describing states of electromagnetic systems interacting with charges and defects. The procedure consists in taking into account the proliferation or dilution of these charges and defects and its consequences for the low energy description of the electromagnetic response of the system. We find that the main ingredient entering the low energy characterization of the system with more than one Fermi surface is a non-conservation of the canonical supercurrent triggered by particular vortex configurations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The role of defects and solid/liquid interfacial interactions on controlling anisotropic growth of novel two-dimensional materials

Atomic-scale understanding about how interfacial properties are modified in the presence of defects and how they are correlated to the properties of nucleation and growth is critical for controlled materials growth on solid/liquid interfaces. The goal of this proposal is to establish preliminary data on the critical role of surface defects and chemical compositions of solvent on the structure, dynamics, reactivity, and free energetics at graphene/ionic liquid (IL) interfaces and their impact on two-dimensional (2D) growth of transition metal oxides on the surface. This study aims to develop generalized physical/chemical principles for directional growth at solid/liquid interfaces to achieve atomic-level control of two-dimensional materials synthesis. The proposed study of the effects of surface defects on the interfacial structure and reactivity will improve our understanding of the critical roles of heterogeneity, disorder, and solvents on 2D materials synthesis and lead to better control of directional growth of materials at solid/liquid interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2

With their high capacity, light-metal hydrides like MgH2 remain under scrutiny as reversible H-storage materials, especially to develop control of H-desorption properties by decreasing size (ball-milling) and/or adding catalysts. By employing density functional theory and simulated annealing, we study initial H2 desorption from semi-infinite stepped rutile (110) surface and Mg31H62 nanoclusters, with(out) transition-metal catalyst dopants (Ti or Fe). While Mg31H62 structures are disordered (amorphous), the semi-infinite surfaces and nanoclusters have similar single, double, and triple H-to-metal bond configurations that yield similar H-desorption energies. Hence, there is no size effect on desorption energetics with reduction in sample size, but dopants do reduce the H-desorption energy. All desorption energies are endothermic, in contrast to a recent report.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Enhancement-mode operation of multilayer MoS{sub 2} transistors with a fluoropolymer gate dielectric layer

Enhancement-mode multilayer molybdenum disulfide (MoS{sub 2}) field-effect transistors (FETs), which are an immensely important component toward low-power electronics based on a two-dimensional layered semiconductor, are demonstrated using the fluoropolymer CYTOP as a gate dielectric. The fabricated devices exhibit threshold voltage (V{sub TH}) of ∼5.7 V with field-effect mobility (μ{sub FE}) of up to 82.3 cm{sup 2}/V s, and the characteristics are compared with the depletion-mode characteristics of MoS{sub 2} FETs with the cross-linked Poly(4-vinylphenol) gate dielectric (V{sub TH} ∼ −7.8 V). UV photoelectron spectroscopy analysis indicates that increased surface potential due to the surface dipole effect of the fluorine group influences the positive V{sub TH} shift.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Strongly enhanced Raman scattering of graphene by a single gold nanorod

Individual gold nanorods (AuNRs) and monolayer graphene hybrid system is investigated experimentally. Surface enhanced Raman scattering (SERS) signal of the graphene is observed due to a single AuNR with enhancement factor up to ∼1000-fold. The SERS intensity is strongly polarization dependent and the enhancement effect varies with the detuning between the excitation laser and the AuNR resonance. The SERS effect is highest when the resonant wavelength of the AuNRs matches well with the excitation light. By correlating the scattering and photoluminescence, it is demonstrated that the conventional background in SERS ascribes to the photon emission of metallic nanostructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Mechanistic aspects of plasma-enhanced catalytic methane decomposition by time-resolved operando diffuse reflectance infrared Fourier transform spectroscopy

To study mechanistic aspects of plasma-enhanced catalysis, methane is decomposed by a supported Ni catalyst assisted by an Ar/O 2 atmospheric pressure plasma jet (APPJ). Here, the time-resolved surface response of the Ni catalyst is investigated by operando diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) using various experimental settings. Catalyst temperatures of room temperature (RT) and 500 °C and nozzle-catalyst surface distances of 3, 5 and 8 mm were examined, and the amount of O 2 of the Ar/O 2 gas mixture flowing through the APPJ was either 0 or 0.5%. A synergistic effect of surface bonded C-O was observed during the exposure of the Ni catalyst to the APPJ for low oxygen operating conditions (pure Ar jet). Surface bonded C-O formed only when there was plasma present and the C-O signal was enhanced for higher catalyst temperature. When the supported Ni catalyst was subjected to the plasma-generated particle fluxes using highly oxidizing conditions, the presence of surface bonded C-O was suppressed. The plasma-catalytic CO and CO 2 production in the gas phase measured downstream mirrored the surface behavior of C-O bonds when the plasma source operating condition was changed from a low oxygen portion to a high oxygen portion at high catalyst temperature (500 °C). CH n (n =1, 2, ) species on the catalyst surface were also studied by DRIFTS, and CHn destruction was found to correlate with C-O formation. In particular, the time-resolved CH n response showed a possible conversion process of CH n to C-O when the Ni catalyst was exposed to the plasma source. This finding may indicate a plasma-mediated regeneration of the catalyst by plasma-catalyst surface interactions.

42 ENGINEERING↗
DOE OSTI2018

Monitoring Surface Phenomena Created by an Underground Chemical Explosion Using Fully Polarimetric VideoSAR

Sandia National Laboratories flew its Facility for Advanced RF and Algorithm Development X-Band (9.6-GHz center frequency), fully polarimetric synthetic aperture radar (PolSAR) in VideoSAR mode to collect complex-valued SAR imagery before, during, and after the sixth Source Physics Experiment's (SPE-6) underground explosion. The VideoSAR products generated from the data sets include "movies'' of single- and quad-polarization coherence maps, magnitude imagery, and polarimetric decompositions. Residual defocus, due to platform motion during data acquisition, was corrected with a digital elevation model-based autofocus algorithm. We generated and exploited the VideoSAR image products to characterize the surface movement effects caused by the underground explosion. Unlike seismic sensors, which measure local area seismic waves using sparse spacing and subterranean positioning, these VideoSAR products captured high-spatial resolution, 2-D, time-varying surface movement. The results from the fifth SPE (SPE-5) used single-polarimetric VideoSAR data. In this paper, we present single-polarimetric and fully polarimetric VideoSAR results while monitoring the SPE-6 underground chemical explosion. We show that fully polarimetric VideoSAR imaging provides a unique, coherent, time-varying measure of the surface expression of the SPE-6 underground chemical explosion. As a result, we include new surface characterization results from the measured PolSAR SPE-6 data via H/A/α polarimetric decomposition.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Carrier accumulation near electrodes in ferroelectric films due to polarization boundary conditions

We study the effect of surface polarization on the distribution of free carriers in a wide bandgap semiconductor ferroelectric (FE) film using a thermodynamic approach. We show that free carriers, namely, holes and electrons from ionizable impurities or atomic vacancies can accumulate near the film-electrode interface, if FE polarization profile has a very steep change near the surface that is specified by the extrapolation length. Such an outcome is just the opposite of what happens in a Schottky junction in a partially or fully depleted film. This is also an entirely different effect than what has been often studied in similar structures, where the work function and screening length of the electrode metal determines the electronic character of the interface. Even for low-to-moderate densities of ionizable defects with states within the bandgap close to the band edges, high densities of carriers can localize close to the electrodes in a single domain state FE film when above a critical thickness. For very low densities of such ionizable defects, short extrapolation lengths cause electrical domain formation with minimal carrier accumulation because of the already weak depolarizing fields. This is also true for films below a critical thickness with low-to-moderate densities of ionizable impurities, i.e., electrical domains get stabilized regardless of defect density. The implications of our findings for polarization controlled Schottky to Ohmic-like transition of an interface and experimental results are discussed. It is also found that interfaces of an n-type FE heterostructure can behave like a p-type depending on the barrier heights and impurity density. We conclude that, for low-to-moderate ionizable impurity densities, it is the rate of change of polarization at the interface with position rather than solely its presence that leads to carrier accumulation and that both interfaces can become Ohmic-like with opposite signs of carriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Effect of Solvents on Lignin–Surface Interactions via Molecular Dynamics Simulations

Lignin, an essential building block of lignocellulosic biomass, is a potential abundant source of aromatic monomers for the polymer and chemical industry. Reductive catalytic fractionation (RCF) is one promising process that can produce high yields of phenolic monomers and oligomers from lignin under different catalytic conditions. An important choice in optimizing RCF is the selection of solvent; however, detailed insights into solvent effects on lignin behaviors and interactions remain limited. Here, in this work, we perform all-atom molecular dynamics simulations to study the solvation of lignin, solvent-mediated conformational changes, and the interaction of solvated lignin oligomers with model surfaces. We focus on the behavior of an oligomeric lignin model compound in methanol, ethanol, a binary mixture of ethanol and water, and water at both the RCF reaction temperature (473 K) and room temperature. Analysis of structural features of lignin suggests that these three organic solvent systems favorably solvate lignin, resulting in a more extended conformation suitable for catalytic conversion to valuable chemicals. We further introduce model palladium (Pd) and carbon (C) surfaces to understand how solvent choice impacts adsorption onto a representative catalytic surface and support, and to quantify the competition among the reactant and solvent molecules for the surface. Unbiased simulations suggest strong adsorption of lignin on both Pd and C surfaces at 473 K, with notable solvent-mediated differences in adsorption energies. Additionally, our findings indicate that lignin adsorption is promoted by the entropy change resulting from the displacement of solvent molecules from the surface. This study provides a molecular perspective of adsorption of lignin onto varying surfaces, which is a step towards understanding and optimizing the catalytic conversion of lignin into valuable chemicals.

adsorption↗
DOE OSTI2018

Coupling between radiative flux divergence and turbulence near the surface

Near‐surface turbulent flux and radiation divergence field observations are analysed over a grass‐covered surface located at the Wageningen observatory, the Netherlands. Net radiative flux divergence appears to be a large component of the energy budget near the surface, accounting for a cooling rate of several tens of degrees per day. Long‐wave radiation divergence dominates this radiation divergence flux. We show here that long‐wave flux divergence near the surface is strongly coupled to sensible heat flux, except in high relative humidity (>90%) and foggy conditions. The net long‐wave radiative flux divergence exhibits a sharp gradient within the first 20 m above the surface. This flux divergence is itself strongly coupled to sensible heat flux through adjustments in surface‐layer profiles. Nonetheless, no systematic effect of radiation is witnessed on the turbulent temperature spectrum so that the main effect of near‐surface radiation is on the mean heat budget. As typical flux‐gradient relationships are derived based on observations taken in the near‐surface boundary‐layer region where sharp long‐wave divergence is present, we suspect that those relationships implicitly represent some of the long‐wave divergence term. A modification of Monin–Obukhov Similarity Theory to include the effect of radiative divergence is proposed and discussed. This calls for independent measurements of turbulent fluxes and radiative flux divergence near the surface to re‐derive turbulent flux‐gradient relationships independently of radiative effects.

Gentine, Pierre↗
DOE OSTI2021

Bioinspired nonwetting surfaces for corrosion inhibition over a range of temperature and corrosivity

Applications of superhydrophobic (SHS) and lubricant infused surfaces (LIS) involve exposure to corrosive environments from the acidic to the basic, at a range of temperatures, that are not fully characterized. Here, we present for the first time a multifactorial study of the effects of surface fabrication method, surface modification, surface functionalization time, temperature and pH of the immersion medium on the corrosion performance of nonwetting copper surfaces. Bioinspired SHS and LIS fabricated using facile methods of etching and electrodeposition are systematically assessed using potentiodynamic polarization measurements for their corrosion resistance in saline solution (pH ≈7) over a temperature range 23–85°C. SHS and LIS are shown to exhibit diminished corrosion rate, by up to two orders of magnitude, compared to bare copper surface. An Arrhenius model is developed for the first time, describing the temperature- dependent corrosion rate of SHS and LIS. Electrochemical impedance spectroscopy is used to show that corrosion resistance of LIS is larger by three orders of magnitude in extremely acidic (pH = 1) and by an order magnitude in extremely alkaline (pH = 14) media compared to bare copper surface. Etched LIS are generally more resistant to corrosion compared to SHS at all temperatures with excellent microstructural durability.

42 ENGINEERING↗