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At least 37 records · Page 2

Percolating Interfacial Layers Enhance Conductivity in Polymer–Composite Electrolytes

Here, this study investigates the impact of the ceramic particle size on the bulk and interfacial ion transport properties of composite polymer electrolytes. The ceramic particles used for this study are micrometer-sized commercial lithium lanthanum titanate (LLTO) powders and LLTO nanorods (NR) prepared in the laboratory. The polymer matrices are vinylene carbonate (VEC) based single-ion-conducting (SIC) and dual-ion-conducting (DIC) polymer electrolytes. Our results reveal that the addition of LLTO NR results in improved ion transport, while the addition of commercial LLTO is ineffective or even detrimental. We ascribe these results to the formation of an interfacial polymer layer around the LLTO particles with enhanced Li + mobility and estimate the thickness of the interfacial layer to be ∼5 nm. The high surface-to-volume ratio of the LLTO NR leads to the percolation of the interfacial region at a relatively low ceramic loading of 30 wt %. This study highlights the importance of achieving percolation of the interface region (as opposed to the particles themselves) within the composite electrolyte when the interfacial layer is the enhancement mechanism.

Ock, Ji-young↗

Impact of Hydration on Supported V 2 O 5 /TiO 2 Catalysts as Explored by Magnetic Resonance Spectroscopy

Supported vanadium oxide catalysts are important industrial materials for a wide array of chemical transformations. The condition of surface hydration is of particular interest as a reflection of the state of a freshly manufactured catalysts prior to its activation in catalytic reactors or under conditions of photocatalysis where surface vandia are exposed to moisture. Under such conditions, the surface vanadia species undergo structural changes as evidenced by 51 V MAS NMR in this study. For low surface vanadia densities on titania, a modest trend towards the formation of dimeric and oligomeric vanadia species was observed under hydrated conditions when compared to the corresponding dehydrated catalyst, which contains a large abundance of monomeric vanadia species. The incorporation of tungsten oxide to the V 2 O 5 /TiO 2 catalyst with low surface vanadia density, however, is found to better stabilize the surface vanadia species on the titania support upon hydration than its tungsta-free counterpart. This stabilization is not an intrinsic property of more extensively oligomerized surface vanadia species in the presence of tungsten oxide, evidenced by conditions of high concentrations of surface vanadia oligomers on titania that exhibit dramatic structural changes upon hydration. At high surface vanadia coverage under hydrated environments, the simultaneous observation of crystalline V 2 O 5 nanoparticles and a mobile phase of surface vanadia species is apparent, where vanadia species are dissolved in the thin hydration layer on the titania support. These new findings have broad implications on the behavior of other metal oxide species on high surface oxide supports under hydrated conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A radioisotope - enabled reactive transport model for deep vadose zone carbon

In mountainous regions, which constitute the principle source of recharge to major rivers and regional aquifers, infiltration occurs through fractured, partially saturated, weathered bedrock that acts as a boundary layer between saturated aquifers and surface soil. Commonly this deep vadose zone (DVZ) is many meters thick, and yet its role in regulating the generation, retention and mobility of reactive solutes, including nutrients, contaminants and weathering products, is largely unknown. In particular, many of the key reactions that drive the formation of the weathered DVZ and the quality of water moving through it are redox processes, regulated by the availability of organic carbon and oxygen below the soil layer. The role of the DVZ is thus also poorly constrained in the context of carbon stocks and mobility, particularly in lithologies that are naturally high in organic carbon, such as shales. The overarching hypothesis of this study is that upland regions developed in geologic settings with abundant petrogenic carbon store and actively cycle carbon in the weathered DVZ below the soil and above the water table at rates that are significant and currently unconstrained. In order to quantify this cycling, the current study combines novel instrumentation techniques allowing new direct sampling of DVZ systems with advanced numerical reactive transport simulations of carbon transport and transformation. Critically, these simulations will explicitly treat the three isotopes of carbon (the abundant 12C, the stable rare 13C and the radioactive 14C) in a unified framework, thus clearly parsing between the contributions of modern surface derived carbon and lithologic carbon sources in integrated measurements of fluid and gas phase fluxes. This novel model capability will be applied to test the role of DVZ carbon cycling as a regulator of water quality and geological weathering in two complementary field sites both located in organic carbon rich shale lithologies. The first is the Eel River Critical Zone Observatory (ERCZO) in Mendocino County, California, and the second is the Lawrence Berkeley National Laboratory Watershed Function Scientific Focus Area (SFA) in the East River watershed, near Crested Butte, Colorado. At the ERCZO, a novel vadose zone monitoring system has been installed in a 20 m thick, partially saturated, weathered shale hillslope, and preliminary data already indicate substantial CO2 flux generated many meters below the soil surface. At the SFA field site, an instrumented hillslope transect indicates a more complex multi-dimensional fluid and solute transport regime, which will serve as a key test of the calibrated models. Collectively, this project will advance understanding of the cycling of carbon belowground and in relation to transport pathways across the poorly constrained DVZ characteristic of primary water recharge areas. The key product of this work will be enhanced isotope simulation capabilities that are robust and publicly available for application across a broad diversity of systems.

58 GEOSCIENCES↗

Bankhead National Forest Fact Sheet

By the end of 2023, the Atmospheric Radiation Measurement (ARM) user facility plans to open a new atmospheric observatory in northwestern Alabama. For at least five years, the Bankhead National Forest (BNF) atmospheric observatory will collect data for researchers to learn more about aerosols, clouds, and land-atmosphere interactions in the Southeastern United States. In turn, their studies will lead to improvements in models of the Earth’s climate. A U.S. Department of Energy (DOE) workshop in August 2018 identified the Southeast as a priority region of interest for further study by ARM, a DOE Office of Science user facility that operates fixed-location and mobile observatories worldwide. The Southeast experiences high humidity, frequent convection, and high biogenic emissions. The land surface, boundary layer, vegetation, and aerosol properties across the region are markedly different from those seen at ARM’s long-term observatory in Oklahoma, allowing opportunities to explore new research questions.

54 ENVIRONMENTAL SCIENCES↗

Dynamic Surface Restructuring in Cu(Au) Alloys Driven by Oxygen-Mediated Au Mobility

Alloying plays a crucial role in tuning the surface properties of metals, but the atomic-level mechanisms by which alloying elements influence surface structure dynamics under reactive conditions remain elusive. Using Cu(Au) in oxidizing environments as a model system, we reveal a dynamic oxygen-induced transformation of the topmost atomic layer into a periodically hill-and-valley morphology with reversible switching between undulated and flattened surface states. These interconversions are driven by the retreat of surface Au to the subsurface during oxygen adsorption and its resegregation to the surface upon oxygen desorption. This cyclical mobility establishes a feedback loop, allowing the surface to dynamically reconfigure in response to changes in the oxygen pressure. The results offer a broadly applicable framework for understanding atomic-scale surface restructuring in alloy systems, where differences in the chemical reactivity of alloying elements drive dynamic redistribution between surface and subsurface regions. As a result, this dynamic coupling has practical implications for designing corrosion-resistant coatings and metastable nanostructures with tunable catalytic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Reconfiguring the band-edge states of photovoltaic perovskites by conjugated organic cations

The band edges of metal-halide perovskites with a general chemical structure of ABX 3 (A, usually a monovalent organic cation; B, a divalent cation; and X, a halide anion) are constructed mainly of the orbitals from B and X sites. Hence, the structural and compositional varieties of the inorganic B–X framework are primarily responsible for regulating their electronic properties, whereas A-site cations are thought to only help stabilize the lattice and not to directly contribute to near-edge states. We report a π-conjugation–induced extension of electronic states of A-site cations that affects perovskite frontier orbitals. The π-conjugated pyrene-containing A-site cations electronically contribute to the surface band edges and influence the carrier dynamics, with a properly tailored intercalation distance between layers of the inorganic framework. Lastly, the ethylammonium pyrene increased hole mobilities, improved power conversion efficiencies relative to that of a reference perovskite, and enhanced device stability.

36 MATERIALS SCIENCE↗

Atomistic Mechanisms of Stress-Dependent Molten Salt Corrosion in NiCr Alloys

Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile stress, while the role of compressive stress has received limited attention. Here, reactive molecular dynamics simulations are used to investigate the coupled effects of applied strain and corrosion in Ni 0.75 Cr 0.25 exposed to molten FLiNaK at 800 °C. A Σ5(210) grain boundary model is subjected to tensile (+4%) to compressive (−4%) uniaxial strains, and corrosion behavior is evaluated through fluorine adsorption, charge redistribution, and grain boundary evolution. Tensile strain accelerates intergranular corrosion susceptibility by reducing local atomic packing through elastic dilation and increasing excess free volume at the grain boundary, which enhances atomic mobility and salt infiltration. In contrast, compressive strain can suppress corrosion by promoting the formation of a ridge-like surface layer along the grain boundary, limiting salt access to the underlying alloy. These results provide atomistic insight into how stress states influence grain boundary corrosion in molten salts.

36 - MATERIALS SCIENCE↗

Modulation of recombination zone position for white perovskite/organic emitter hybrid light-emitting devices

We report metal halide perovskites present specific challenges as emitters in large area, surface emission lighting devices. Among these challenges is the vast difference in carrier mobilities between the perovskite and many organic buffer layers typically used in such device fabrication as transport and blocking layers. This can make it difficult to engineer recombination to achieve white emitting devices generally. However, in this work, we introduce unique modulation of excitonic confinement within the perovskite layer of the device stack to control overall placement of the recombination zone. This results in a white light emitter that is bright and highly tunable, providing a path to realize white perovskite related light-emitting devices.

42 ENGINEERING↗

Dynamics of Electric Polarization and Relaxation of Ions at Humid Calcite Surfaces

Mobile ions at mineral surfaces can respond to an applied electric field, adopting a new distribution that effectively represents polarization of the electrical double layer. When the field is released, the ions relax to their equilibrium distribution. In both cases, the dynamics are characteristic of the interface. However, current models of electrokinetic phenomena are not sufficiently robust to accurately predict collective ion dynamics at structurally and chemically specific mineral–water interfaces. Here, in this study, we use electrostatic force microscopy (EFM) to investigate the dynamics of ion relaxation at hydrated calcite (104) surfaces at controlled relative humidity (RH). Electrically biased probes are used to polarize the distributions of calcium and carbonate ions that are intrinsic to this interface across a range of RH values. Polarization kinetics are tracked by monitoring the tip–sample force gradient during charging, and EFM imaging is used to characterize the spatial relaxation dynamics after the applied field is released. Electrostatic finite element modeling of the sample/probe system across length-scales from nanometers to millimeters reproduces the observed stretched exponential charging response. Together, these results allow us to estimate the ion diffusivities at the interface across a wide range of RH values. These diffusivities increase by roughly 5 orders of magnitude as the RH is increased from 5 to 90%, highlighting the critical role of adsorbed water for surface ion solvation that enables ion mobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enabling Structure/Interface Regulation for High Performance Ni-Rich Cathodes

Here, further commercialization of Ni-rich layered cathodes is hindered by severe structure/interface degradation and kinetic hindrance that occur during electrochemical operation, which leads to safety risks and reduced range in electric vehicles (EVs). Herein, by selecting elements with different solubility properties, a multifunctional strategy that synchronously fabricates perovskite-type SrZrO 3 coating and Sr/Zr co-doping is employed to strengthen the structure/interface stability and the Li + transport mobility of LiNi 0.85 Co 0.10 Mn 0.05 O 2 (NCM). Perovskite-type SrZrO 3 protective layers formed on the particle surface can substantially mitigate the unexpected interfacial side reactions and surface phase transitions. In addition, a robust crystal framework is constructed by optimizing local O coordination through the introduction of strong Zr-O bonds. Notably, Li + diffusion kinetics is effectively improved due to expanded cell parameters and O-Li-O slab spacing with the incorporation of large-diameter Sr pillar ions, as revealed by X-ray diffraction. As a result, the Sr/Zr-modified NCM achieves a remarkable capacity retention of 99.4% after 200 cycles at 1 C, and a high rate capacity of 168.9 mAh g -1 at 10 C. This work opens new avenues to develop high-performance NCM cathodes with high energy and high power for EVs with long calendar life.

25 ENERGY STORAGE↗

Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback-Driven STEM

Controlled fabrication of nanopores in 2D materials offer the means to create robust membranes needed for ion transport and nanofiltration. Techniques for creating nanopores have relied upon either plasma etching or direct irradiation; however, aberration-corrected scanning transmission electron microscopy (STEM) offers the advantage of combining a sub-Å sized electron beam for atomic manipulation along with atomic resolution imaging. Here, for this work, a method for automated nanopore fabrication is utilized with real-time atomic visualization to enhance the mechanistic understanding of beam-induced transformations. Additionally, an electron beam simulation technique, Electron-Beam Simulator (E-BeamSim) is developed to observe the atomic movements and interactions resulting from electron beam irradiation. Using the MXene Ti 3 C 2 T x , the influence of temperature on nanopore fabrication is explored by tracking atomic transformations and find that at room temperature the electron beam irradiation induces random displacement and results in titanium pileups at the nanopore edge, which is confirmed by E-BeamSim. At elevated temperatures, after removal of the surface functional groups and with the increased mobility of atoms results in atomic transformations that lead to the selective removal of atoms layer by layer. This work can lead to the development of defect engineering techniques within functionalized MXene layers and other 2D materials.

36 MATERIALS SCIENCE↗

Electro-osmo-dialysis through nanoporous layers physically conjugated to micro-perforated ion-exchange membranes: Highly selective accumulation of trace coions

This study explores theoretically and numerically the phenomenon of counter-flow accumulation of trace coions during electro-osmo-dialysis through composite membranes containing nanoporous and perforated ion-exchange layers. The combination of charged nanopores and perforations allows electroosmosis, and ion concentration polarization appears near the ion-exchange layer. Accumulation of trace coions occurs because their advective and electromigration flow velocity components have opposite signs and are locally compensating in depletion regions where electric fields are high. This local compensation of flow components can give rise to high accumulation factors (>1000 in some cases) for trace coions at some distance from the interface between the nanoporous and ion-exchange layers. Moreover, the extent of this accumulation depends on the trace-coion diffusion coefficient. The resulting selectivity between different coions might serve as a basis for environmentally friendly separation of ionic species such as synthetic peptides or rare-earth elements. For example, a periodic process might include accumulation followed by species release into smaller volumes of solution. For both rare-earth ions and peptide-like species, the accumulation selectivity between ions with small differences in mobilities depends on system parameters such as nanoporous-layer thickness, distance between the perforations, and the zeta potential of the nanopore surface. Here, the use of optimal values of these membrane parameters may enable tuning of the electro-osmo-dialysis system for separation of specific ions. Modelling reveals that despite inhomogeneous patterns of fluid and ion flows close to the nanoporous/perforated ion-exchange interface, at relatively short distances from this interface (less than half the distance between the perforations) all the flows become practically one-dimensional (1D). Similarly, the concentration profiles of trace coions also become 1D. The flow one-dimensionality at short distances from the current-polarized interface enables a simple 1D approximation that is useful for an approximate analysis of trends in this multi-parameter system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhancement to the conductivity of surface transfer-doped (111) diamond through thermochemical surface etching

The use of a transition metal catalyzed thermochemical etching method for improving the carrier transport properties of the near-surface two-dimensional (2D) hole gas in surface transfer-doped hydrogen-terminated (111) diamond is demonstrated. Using Ni 0.8 Cr 0.2 films deposited and annealed to a temperature of 900 °C, with up to three etch cycles, preferential (111) surface etching produces large terraces exceeding 10 μm in size with a surface microroughness, σ 2 RMS λ, that is two orders of magnitude lower than for the pre-etched (111) surface. Magnetotransport measurements on hydrogen-terminated Hall bars engineered on the pre- and post-etched surfaces and rendered conductive by the adsorbed water layer formed on exposure to ambient conditions demonstrate that this etching causes an improvement in the hole mobility by an order of magnitude, resulting in a measured sheet resistivity of 1.04 kΩ/sq at a temperature of 4.2 K without gating.

42 ENGINEERING↗

Wildfire Produces Transient Minerals: Speciation, Reactivity, and Fate of Iron and Manganese in Surface Soils Post Wildfire

Wildfire leads to the deposition of an ash layer at the land surface. This material typically has alkaline properties, abundant pyrogenic carbon, and elevated metal concentrations compared to surface soils. Here, we compare ash and surface soils collected three weeks and two years after the Glass Fire (St. Helena, California, USA) to determine how wildfire affects the speciation and reactivity of iron (Fe) and manganese (Mn), two micronutrients that influence many soil processes. Synchrotron-based analyses revealed that wildfire generated stable Fe oxides like maghemite (γ-Fe 2 O 3 ) and hematite (α-Fe 2 O 3 ) that likely derived from surface soil or mineral dust rather than the vegetation, and Mn oxides such as hausmannite (Mn 3 O 4 ) and bixbyite (Mn 2 O 3 ) that derived primarily from aboveground biomass. However, these pyrogenic minerals were absent in soils collected two years after the fire. Their loss from the soil surface may result from a combination of erosion, translocation to deeper soil layers, and chemical weathering. The latter hypothesis is supported by the enhanced mobilization of Fe and Mn from ash upon the addition of pyoverdine, a model biogenic ligand. The increased mobility of micronutrients from fire-derived minerals in ash in response to microbial and root exudation may facilitate postfire soil and vegetation recovery.

bixbyite↗

Frequency-domain terahertz spectroscopy using long-carrier-lifetime photoconductive antennas

We present a telecommunication-compatible frequency-domain terahertz spectroscopy system realized by novel photoconductive antennas without using short-carrier-lifetime photoconductors. Built on a high-mobility InGaAs photoactive layer, these photoconductive antennas are designed with plasmonics-enhanced contact electrodes to achieve highly confined optical generation near the metal/semiconductor surface, which offers ultrafast photocarrier transport and, hence, efficient continuous-wave terahertz operation including both generation and detection. Consequently, using two plasmonic photoconductive antennas as a terahertz source and a terahertz detector, we successfully demonstrate frequency-domain spectroscopy with a dynamic range more than 95 dB and an operation bandwidth of 2.5 THz. Moreover, this novel approach to terahertz antenna design opens up a wide range of new possibilities for many different semiconductors and optical excitation wavelengths to be utilized, therefore bypassing short-carrier-lifetime photoconductors with limited availability.

36 MATERIALS SCIENCE↗

Measurement of electronic structure and surface reconstruction in the superionic Cu 2-x Te

Recently, layered copper chalcogenides Cu 2 X family (X=S, Se, Te) has attracted tremendous research interests due to their high thermoelectric performance, which is partly due to the superionic behavior of mobile Cu ions, making these compounds "phonon liquids."Here, we systematically investigate the electronic structure and its temperature evolution of the less studied single crystal Cu 2-x Te by the combination of angle resolved photoemission spectroscopy (ARPES) and scanning tunneling microscope/spectroscopy (STM/STS) experiments. While the band structure of the Cu 2-x Te shows agreement with the calculations, we clearly observe a 2×2 surface reconstruction from both our low temperature ARPES and STM/STS experiments which survives up to room temperature. Interestingly, our low temperature STM experiments further reveal multiple types of reconstruction patterns, which suggests the origin of the surface reconstruction being the distributed deficiency of liquidlike Cu ions. Our findings reveal the electronic structure and impurity level of Cu 2 Te, which provides knowledge about its thermoelectric properties from the electronic degree of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Turbulent Flux Measurements of the Near‐Surface and Residual‐Layer Small Particle Events

Abstract According to recent field studies, almost half of the New Particle Formation (NPF) events occur aloft, in a residual layer, near the top of the boundary layer. Therefore, measurements of the meteorological parameters, precursor gas concentrations, and aerosol loadings conducted at the ground level are often not representative of the conditions where the NPFs take place. This paper presents new measurements obtained during the Turbulent Flux Measurements of the Residual Layer Nucleation Particles, conducted at the Southern Great Plains research site. Vertical turbulent fluxes of 3–10 nm‐sized particles were measured using a sonic anemometer and two condensation particle counters with nominal cutoff diameters of 3 nm and 10 nm mounted at the top of the 10‐m telescoping tower. Aerosol number size distribution (5–300 nm) was determined through the ground‐based Scanning Mobility Particle Sizers. The size selected (15–50 nm) particle hygroscopicity was derived with the Humidified Tandem Differential Mobility Analyzer. The ground level observations were supplemented by vertically‐resolved measurements of horizontal and vertical wind speeds and aerosol backscatter. The data analysis suggests that (a) turbulent flux measurements of 3–10 nm particles can distinguish between near‐surface and residual‐layer small particle events; (b) sub‐50 nm particles had a hygroscopicity value of 0.2, suggesting that organic compounds dominate atmospheric nanoparticle chemical composition at the site; and (c) current methodologies are inadequate for estimating the dry deposition velocity of sub‐10 nm particles because it is not feasible to measure particle concentration very near the surface, in the diffusion sublayer.

54 ENVIRONMENTAL SCIENCES↗

Three and Two Phase Rotating Field Inductive Couplers for Wireless Power Transfer with One Phase per Layer Windings

Multiphase inductive wireless charging coils have been proposed recently to improve coupler surface power density, reduce component stress and size, and provide near-constant power delivery to charge mobile electric systems. Several aspects for the fundamental characterization of multiphase coils are explored up to six phases including approximate mutual inductance with size and turn variation, induced voltage, and output power estimation. The relative component stress and size of passive components for resonant operation are compared between the multiphase variants. A combination of an experimentally validated 3D electromagnetic finite element analysis (FEA) and power electronic co-simulations are used to validate the estimated quantities approximated with a mixture of analytical equations and an artificial neural network model for mutual inductance. A novel three-phase transmitter, two-phase receiver coil pair is also proposed for electric vehicle charging to reduce the number of connections and compensation complexity on the vehicle-side with improved power output compared to a two-phase configuration.

Lewis, Donovin D. [University of Kentucky]↗