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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Theory of Cation Solvation in the Helmholtz Layer of Li-Ion Battery Electrolytes

The solvation environments of Li + in conventional nonaqueous battery electrolytes, such as LiPF 6 in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize transport properties and solid electrolyte interphase (SEI) formation. Solvation environments in the compact electrical double layer (EDL) next to the electrode, also known as the Helmholtz layer, determine (partially) what species can react to form the SEI, with bulk solvation environments often being used as a proxy. Here, we develop and test a theory of cation solvation in the Helmholtz layer of nonaqueous Li-ion battery electrolytes. First, we validate the theory against bulk and diffuse EDL atomistic molecular dynamics (MD) simulations of LiPF 6 EC/EMC mixtures as a function of surface charge, where we find the theory can qualitatively capture the solvation environments. Next, we turn to the Helmholtz layer, where we find the main effect of the solvation structures next to the electrode is an apparent reduction in the number of binding sites between Li + and the solvents, again where we find reasonable agreement with our developed theory. Finally, by solving a simplified version of the theory, we find that the probability of Li + binding to each solvent remains equal to the bulk probability, suggesting that the bulk solvation environments are a reasonable place to start when understanding battery electrolytes. Our developed formalism can be parametrized from bulk MD simulations and used to predict the solvation environments in the Helmholtz layer through reducing the number of available coordination sites, which can be used to determine what could react and form the SEI.

Helmholtz↗
DOE OSTI2020

Combining Sub-nanometer Adhesion and Capping Layers for Thermally Stable Nanometer-Thick Au Films

Improving the thermal stability of Au thin films is critical if thermo-plasmonic applications such as heat-assisted magnetic recording are to become commercially viable. In this work, Al capping layers are deposited on M/Au films, where adhesion metal M = Ti or Ta, and are investigated for their utility in stabilizing Au thin films against dewetting. Therefore, contrary to previous investigations, it was found that thinner capping layers (0.5 nm) result in a greater stability than that conferred by thicker (1-5 nm) layers. Deposition of 0.5 nm of Al, which subsequently oxidizes when exposed to air, resulted in up to 10x stability enhancement. Similarly, capping with 0.5 nm Al resulted in less damping of the plasmonic response than with thicker capping layers. Finally, based on this work and previous work on metallic adhesion layers, optimally stable systems for thermo-plasmonic applications are proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Defects in Layered van der Waals Heterostructures: Implications for Thermoelectrics

Layered van der Waals heterostructures provide extraordinary opportunities for applications such as thermoelectrics and allow for tunability of optical and electronic properties. The performance of devices made from these heterostructures will depend on their properties, which are sensitive to the nanoarchitecture (constituent layer thicknesses, layer sequence, etc.). However, performance will also be impacted by defects, which will vary in concentration and identity with the nanoarchitecture and preparation conditions. Here, we identify several types of defects and propose mechanisms for their formation, focusing on compounds in the ([SnSe] 1+δ ) m (TiSe 2 ) n system prepared using the modulated elemental reactants method. The defects were observed by atomic resolution high-angle annular dark-field scanning transmission electron microscopy and can be broadly categorized into those that form domain boundaries as a result of rotational disorder from the self-assembly process and those that are layer-thickness-related and result from local or global deviations in the amount of material deposited. Furthermore, defect type and density were found to depend on the nanoarchitecture of the heterostructure. Categorizing the defects provides insights into defect formation in these van der Waals layered heterostructures and suggests strategies for controlling their concentrations. Strategies for controlling defect type and concentration are proposed, which would have implications for transport properties for applications in thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Synthesis of Mo 4 VAlC 4 MAX Phase and Two-Dimensional Mo 4 VC 4 MXene with Five Atomic Layers of Transition Metals

MXenes are a family of two-dimensional (2D) transition metal carbides, nitrides, and carbonitrides with a general formula of M n+1 X n T x , in which two, three, or four atomic layers of a transition metal (M: Ti, Nb, V, Cr, Mo, Ta, etc.) are interleaved with layers of C and/or N (shown as X), and T x represents surface termination groups such as –OH, =O, and –F. Here, we report the scalable synthesis and characterization of a MXene with five atomic layers of transition metals (Mo 4 VC 4 T x ), by synthesizing its Mo 4 VAlC 4 MAX phase precursor that contains no other MAX phase impurities. These phases display twinning at their central M layers which is not present in any other known MAX phases or MXenes. Transmission electron microscopy and X-ray diffraction were used to examine the structure of both phases. Energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, Raman spectroscopy, and high-resolution scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy were used to study the composition of these materials. Density functional theory calculations indicate that other five transition metal-layer MAX phases (M' 4 M"AlC 4 ) may be possible, where M' and M" are two different transition metals. The predicted existence of additional Al-containing MAX phases suggests that more M 5 C 4 T x MXenes can be synthesized. Additionally, we characterized the optical, electronic, and thermal properties of Mo 4 VC 4 T x . Here, this study demonstrates the existence of an additional subfamily of M 5 X 4 T x MXenes as well as a twinned structure, allowing for a wider range of 2D structures and compositions for more control over properties, which could lead to many different applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Aitken Mode Aerosols Buffer Decoupled Mid‐Latitude Boundary Layer Clouds Against Precipitation Depletion

Aerosol-cloud-precipitation interactions are a leading source of uncertainty in estimating climate sensitivity. Remote marine boundary layers where accumulation mode (~100–400 nm diameter) aerosol concentrations are relatively low are very susceptible to aerosol changes. These regions also experience heightened Aitken mode aerosol (~10–100 nm) concentrations associated with ocean biology. Aitken aerosols may significantly influence cloud properties and evolution by replenishing cloud condensation nuclei and droplet number lost through precipitation (i.e., Aitken buffering). We use a large-eddy simulation with an Aitken-mode enabled microphysics scheme to examine the role of Aitken buffering in a mid-latitude decoupled boundary layer cloud regime observed on 15 July 2017 during the Aerosol and Cloud Experiments in the Eastern North Atlantic flight campaign: cumulus rising into stratocumulus under elevated Aitken concentrations (~100–200 mg -1 ). In situ measurements are used to constrain and evaluate this case study. Our simulation accurately captures observed aerosol-cloud-precipitation interactions and reveals time-evolving processes driving regime development and evolution. Aitken activation into the accumulation mode in the cumulus layer provides a reservoir for turbulence and convection to carry accumulation aerosols into the drizzling stratocumulus layer above. Further Aitken activation occurs aloft in the stratocumulus layer. Together, these activation events buffer this cloud regime against precipitation removal, reducing cloud break-up and associated increases in heterogeneity. We examine cloud evolution sensitivity to initial aerosol conditions. With halved accumulation number, Aitken aerosols restore accumulation concentrations, maintain droplet number similar to original values, and prevent cloud break-up. Without Aitken aerosols, precipitation-driven cloud break-up occurs rapidly. In this regime, Aitken buffering sustains brighter, more homogeneous clouds for longer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Dynamic and weak electric double layers in ultrathin nanopores

The unique properties of aqueous electrolytes in ultrathin nanopores have drawn a great deal of attention in a variety of applications, such as power generation, water desalination, and disease diagnosis. Inside the nanopore, at the interface, properties of ions differ from those predicted by the classical ionic layering models (e.g., Gouy–Chapman electric double layer) when the thickness of the nanopore approaches the size of a single atom (e.g., nanopores in a single-layer graphene membrane). Here, using extensive molecular dynamics simulations, the structure and dynamics of aqueous ions inside nanopores are studied for different thicknesses, diameters, and surface charge densities of carbon-based nanopores [ultrathin graphene and finite-thickness carbon nanotubes (CNTs)]. The ion concentration and diffusion coefficient in ultrathin nanopores show no indication of the formation of a Stern layer (an immobile counter-ionic layer) as the counter-ions and nanopore atoms are weakly correlated in time compared to the strong correlation observed in thick nanopores. The weak correlation observed in ultrathin nanopores is indicative of a weak adsorption of counter-ions onto the surface compared to that of thick pores. The vanishing counter-ion adsorption (ion–wall correlation) in ultrathin nanopores leads to several orders of magnitude shorter ionic residence times (picoseconds) compared to the residence times in thick CNTs (seconds). The results of this study will help better understand the structure and dynamics of aqueous ions in ultrathin nanopores.

2D materials↗
DOE OSTI2022

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Δ, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. In this work, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Δ. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Δ variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfvén wave resonances as rotation slows down. These are important features that can alter the non-axisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Layer-engineered interlayer charge transfer in WSe 2 /WS 2 heterostructures

The layer thickness determines the electronic structure of two-dimensional (2D) materials, leading to different band alignments, which are crucial for the transition metal dichalcogenides heterostructures. Here, we investigated the heterostructure of WSe 2 /WS 2 with different layer thicknesses by steady-state and transient absorption spectroscopy. We observed different ultrafast charge transfer behaviors in 1L-WSe 2 /2L-WS 2 and 2L-WSe 2 /2L-WS 2 few-layer heterostructures. We demonstrate that the layer thickness determines the sequence of intralayer exciton relaxation and interlayer charge transfer. The valley transfer of the band edge induced by the layer thickness can effectively mediate the hot carrier transfer time and interlayer exciton lifetime. Furthermore, these provide us a deeper understanding of carrier dynamics in 2D indirect bandgap semiconductor heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Versatile recognition of graphene layers from optical images under controlled illumination through green channel correlation method

In this study, a simple yet versatile method is proposed for identifying the number of exfoliated graphene layers transferred on an oxide substrate from optical images, utilizing a limited number of input images for training, paired with a more traditional number of a few thousand well-published Github images for testing and predicting. Two thresholding approaches, namely the standard deviation-based approach and the linear regression-based approach, were employed in this study. The method specifically leverages the red, green, and blue color channels of image pixels and creates a correlation between the green channel of the background and the green channel of the various layers of graphene. This method proves to be a feasible alternative to deep learning-based graphene recognition and traditional microscopic analysis. The proposed methodology performs well under conditions where the effect of surrounding light on the graphene-on-oxide sample is minimum and allows rapid identification of the various graphene layers. Here, the study additionally addresses the functionality of the proposed methodology with nonhomogeneous lighting conditions, showcasing successful prediction of graphene layers from images that are lower in quality compared to typically published in literature. In all, the proposed methodology opens up the possibility for the non-destructive identification of graphene layers from optical images by utilizing a new and versatile method that is quick, inexpensive, and works well with fewer images that are not necessarily of high quality.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Active layer thickness as a function of soil water content

Active layer thickness (ALT) is a critical metric for monitoring permafrost. How soil moisture influences ALT depends on two competing hypotheses: (a) increased soil moisture increases the latent heat of fusion for thaw, resulting in shallower active layers, and (b) increased soil moisture increases soil thermal conductivity, resulting in deeper active layers. To investigate their relative influence on thaw depth, we analyzed the Field Measurements of Soil Moisture and Active Layer Thickness (SMALT) in Alaska and Canada dataset, consisting of thousands of measurements of thaw depth and soil moisture collected at dozens of sites across Alaska and Canada as part of NASA’s Arctic Boreal Vulnerability Experiment (ABoVE). As bulk volumetric water content (VWC) integrated over the entire active layer increases, ALT decreases, supporting the latent heat hypothesis. However, as VWC in the top 12 cm of soil increases, ALT increases, supporting the thermal conductivity hypothesis. Regional temperature variations determine the baseline thaw depth while precipitation may influence the sensitivity of ALT to changes in VWC. Soil latent heat dominates over thermal conductivity in determining ALT, and the effect of bulk VWC on ALT appears consistent across sites.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Layered complex networks as fluctuation amplifiers

Abstract In complex networked systems theory, an important question is how to evaluate the system robustness to external perturbations. With this task in mind, I investigate the propagation of noise in multi-layer networked systems. I find that, for a two layer network, noise originally injected in one layer can be strongly amplified in the other layer, depending on how well-connected are the complex networks in each layer and on how much the eigenmodes of their Laplacian matrices overlap. These results allow to predict potentially harmful conditions for the system and its sub-networks, where the level of fluctuations is important, and how to avoid them. The analytical results are illustrated numerically on various synthetic networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Effect of Semiconducting Layer on Cable Insulation Damage Detection Using Surface Wave Reflectometry

This paper presents a study of the effect of the semiconducting layer present in medium and high voltage cables on surface wave propagation and its feasibility in detecting insulation damage on cables. Simulation studies were conducted using Ansys High Frequency Structure Simulator (HFSS). It was observed that attenuation increased with thicker semiconducting layer and higher conductivity of the layer. For instance, on a 24.4 mm diameter power cable, the electric field strength associated with a 1 GHz surface wave declines with distance and fades away after 30 m when a 2 mm thick semiconducting layer is present. More results as a function of semiconducting layer thickness, material conductivity and permittivity, distance of a damaged section, etc. will be presented.

reflectometry, unshielded power cable, semiconduct↗
DOE OSTI2023

SnO2 Buffer Layers for High Efficiency CdSeTe/CdTe Devices

SnO2 buffer layers of different thickness were deposited onto TEC 15 Fluorine doped tin oxide coated glass substrates using rf magnetron sputtering. The buffer layers were then incorporated into Cu-doped CdSeTe/CdTe devices using a range of CdCl 2 activation treatments and CuCl2 annealing temperatures to determine the effects of buffer layer thickness on device performance. Results show that all devices fabricated with thinner buffer layers resulted in much better J - V characteristics than their thicker counterparts. This was mainly due to a reduced open-circuit voltage (Voc) when using thicker buffer layers. The best device produced a conversion efficiency of 16.59%, fill factor of 71.62%, Jsc of 28.44 mA/cm 2 and Voc of 814.23 mV.

buffer layers↗
DOE OSTI2020

Erratum: “History of atomic layer deposition and its relationship with the American Vacuum Society” [J. Vac. Sci. Technol. A 31, 050818 (2013)]

The authors of this review article published in 20131 would like to correct some text and references relating to the first observations and publications on molecular layering. In Sec. II, “Early Years of Atomic Layer Processes” in the original article,1 the first two sentences of the fourth paragraph should instead say “The ALD principle, where surface reactions follow a binary sequence of self-limiting half-reactions, was reported under the name ‘molecular layering’ in the 1960s by S. I. Kol’tsov from Leningrad Technological Institute.2–6 These experiments were conducted under the scientific supervision of V. B. Aleskovskii. The ‘framework hypothesis,’ an antecedent to molecular layering, was proposed by V. B. Aleskovskii in 1952.6” In addition, again in this same section and paragraph, the last two sentences should instead say “In the 1969 article,3 the authors report that the initial reaction between TiCl4 and Si–OH tends to involve 3 Si–OH, forming one Ti–Cl, whereas after the first water step, the second TiCl4 exposure reacts with 2 Ti–OH, forming Ti–Cl2 groups. In the 1969 paper,3 a planar thin film was not produced or evaluated, although nanolayers were prepared by molecular layering at that time.6” These corrections do not affect other sections or the conclusions drawn in the article.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Effective medium approximation for the refractive index of stratified metal oxide composites synthesized by atomic layer deposition

Atomic layer deposition (ALD) is a unique method for synthesizing conformal layers with precise composition. It is especially useful for the synthesis of mixed metal oxides for functional materials. One application of interest is the use of ALD for tailoring the refractive index of coatings. In homogeneously distributed composites of metal oxides, the refractive properties can be approximated as the average of the indices of the components. This is known as an effective medium approximation (EMA) and can be used to design the macroscopic properties of composites. ALD produces layered, anisotropic films, so the validity of an EMA in describing these films is not clear. Here, we use optical simulations and experimental characterization of stratified composites of TiO 2 and Al 2 O 3 to study the application of an EMA to the transmission and reflection behavior of ALD-prepared mixed metal oxide thin films. We found that when the characteristic layer thickness is smaller than roughly 10 nm, the optical spectra of theoretical and experimental ALD films match the equivalent theoretical spectra for a material with a refractive index calculated from a simple, compositionally weighted EMA. Hence, this EMA could describe the transmission and reflectance spectra in ALD-derived TiO2–Al 2 O 3 nanolaminates when the films were sufficiently stratified even without thorough characterization of the real layers in the films. As a result, we demonstrated that ALD can be used to prepare effectively homogenous mixed metal oxide films with a predictable, tailorable refractive index of any value between those of the TiO 2 and Al 2 O 3 component materials.

42 ENGINEERING↗
DOE OSTI2023

Direct Measurements of Ionic Transport Behavior of Dual-Layer Porous Electrodes

To improve power and cycling performance of lithium-ion batteries, dual-layer or porosity-gradient electrodes have been proposed. By engineering a higher porosity close to the separator, the intention is to improve ion transport where it is most impactful. In this research, MacMullin numbers of two dual-layer anode samples are tested using an impedance measurement technique developed previously. To characterize the microstructure of each layer independently, we developed an improved transmission-line model that accounts for each layer's properties.Virtual experiments using COMSOL Multiphysics to simulate impedance measurements are used to examine and improve the accuracy of the numerical inversion procedure. The results for the two dual-layer anodes studied show that MacMullin numbers follow expected trends, though the anodes are quite different from each other.

Dual-Layer Electrodes↗
DOE OSTI2025

Effect of Soluble Corrosion Products on Electrical Double Layer in LiCl-KCl Molten Salts

Corrosion in molten salts greatly hampers the application for renewable energy applications like molten salt reactors. To develop effective strategies for corrosion mitigation, understanding the interfacial structures and properties such as specific ion adsorption and electrical double layer capacitance are crucial. Using cyclic voltammetry and electrochemical impedance spectroscopy, we systematically studied the interfaces on various model electrodes including W (solid), Bi (liquid), and the stainless steel 316 in LiCl-KCl eutectic molten salts with the addition of corrosion species CrCl 2 and FeCl 2 . Both Cr 2+ and Fe 2+ ions increased electrical double layer capacitance, with Cr 2+ showing specific adsorption behavior and shifting the potential of zero charge, while Fe 2+ had minimal effect on point of zero charge. Two-working electrode measurements revealed increasing open-circuit potential and electrical double layer capacitance during the exposure of stainless steel 316, indicating its progressive corrosion and ion accumulation at the interface. X-ray photoelectron spectroscopy and Raman confirmed Cr enrichment at the interface. This work highlights the strong correlation between electrical double layer behavior and corrosion dynamics in molten salts and suggests electrical double layer capacitance as a sensitive, in situ indicator for corrosion monitoring.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Characterizing the Turbulent Structure of the Convective Boundary Layer Using ARM/ASR Observations and LES Model Output

This project will ultimately combine observations from Raman lidar, Doppler lidar, AERI, eddy correlation measurements, and airborne and ground-based high spectral resolution lidar systems with many large eddy simulations (LES) of realistic boundary layer cases to study: The diurnal evolution of the boundary layer thermodynamic structure; The turbulent structure of the CBL and the entrainment zone; The ability of LES models to simulate the thermodynamic and turbulent structure of the CBL; How perturbations in the surface properties and CBL properties influence boundary layer clouds; The similarities and differences in the boundary layer and cloud interaction in the marine vs. continental boundary layer.

54 ENVIRONMENTAL SCIENCES↗