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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Graphene‐Assisted Antioxidation of Tungsten Disulfide Monolayers: Substrate and Electric‐Field Effect

Transition metal dichalcogenides (TMDs) have emerged as promising materials to complement graphene for advanced optoelectronics. However, irreversible degradation of chemical vapor deposition‐grown monolayer TMDs via oxidation under ambient conditions limits applications of TMD‐based devices. Here, the growth of oxidation‐resistant tungsten disulfide (WS 2 ) monolayers on graphene is demonstrated, and the mechanism of oxidation of WS 2 on SiO 2 , graphene/SiO 2 , and on graphene suspended in air is elucidated. While WS 2 on a SiO 2 substrate begins oxidation within weeks, epitaxially grown WS 2 on suspended graphene does not show any sign of oxidation, attributed to the screening effect of surface electric field caused by the substrate. The control of a local oxidation of WS 2 on a SiO 2 substrate by a local electric field created using an atomic force microscope tip is also demonstrated.

Kang, Kyungnam↗
DOE OSTI2023

Controlled Growth of Single‐Crystal Graphene Wafers on Twin‐Boundary‐Free Cu(111) Substrates

Single-crystal graphene (SCG) wafers are needed to enable mass-electronics and optoelectronics owing to their excellent properties and compatibility with silicon-based technology. Controlled synthesis of high-quality SCG wafers can be done exploiting single-crystal Cu(111) substrates as epitaxial growth substrates recently. However, current Cu(111) films prepared by magnetron sputtering on single-crystal sapphire wafers still suffer from in-plane twin boundaries, which degrade the SCG chemical vapor deposition. Here, in this study, it is shown how to eliminate twin boundaries on Cu and achieve 4 in. Cu(111) wafers with ≈95% crystallinity. The introduction of a temperature gradient on Cu films with designed texture during annealing drives abnormal grain growth across the whole Cu wafer. In-plane twin boundaries are eliminated via migration of out-of-plane grain boundaries. SCG wafers grown on the resulting single-crystal Cu(111) substrates exhibit improved crystallinity with >97% aligned graphene domains. As-synthesized SCG wafers exhibit an average carrier mobility up to 7284 cm 2 V −1 s −1 at room temperature from 103 devices and a uniform sheet resistance with only 5% deviation in 4 in. region.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanistic Studies on the Insertion of Carbonyl Substrates into Cu‐H: Different Rate‐Limiting Steps as a Function of Electrophilicity

Abstract We report mechanistic studies on the insertion reactions of [(NHC)Cu(μ‐H)] 2 complexes with carbonyl substrates by UV‐vis and 1 H NMR spectroscopic kinetic studies, H/D isotopic labelling, and X‐ray crystallography. The results of these comprehensive studies show that the insertion of Cu‐H with an aldehyde, ketone, activated ester/amide, and unactivated amide consist of two different rate limiting steps: the formation of Cu‐H monomer from Cu‐H dimer for more electrophilic substrates, and hydride transfer from a transient Cu‐H monomer for less electrophilic substrates. We also report spectroscopic and crystallographic characterization of rare Cu‐hemiacetalate and Cu‐hemiaminalate moieties from the insertion of an ester or amide into the Cu−H bond.

Tran, Ba L.↗
DOE OSTI2025

Is a Malleable Active Site Loop the Key to High Substrate Promiscuity? Hybrid, Biocatalytic Route to Structurally Diverse Taxoid Side Chains with Remarkable Dual Stereocontrol

Abstract These studies reveal the first structure ofClostridium acetobutylicumalcohol dehydrogenase (CaADH), a protein exhibiting remarkable substrate promiscuity and stereochemical fidelity. The CaADH enzyme is utilized here for synthesizing 20 potential aryl isoserine side chains for the Taxotere family of tubulin‐binding chemotherapeutics. The approach involves dynamic reductive kinetic resolution (DYRKR) upon the corresponding α‐chloro‐β‐keto esters, showing high D‐synstereoselectivity, including those leading to the clinically relevant milataxel (Ar = 2‐furyl) and simotaxel (Ar = 2‐thienyl) side chains. Furthermore, various cross‐coupling chemistries performed on thep‐bromophenyl isoserine side chain significantly enhance the structural diversity of the taxoid side chain library obtained (16 additional taxoid side chains). The CaADH structure is notable: (i) the nicotinamide cofactor is bound in ananti‐conformation, with the amide carbonyl occupying the ketone binding pocket, and (ii) a flexible loop near the active site likely contributes to the remarkable substrate promiscuity observed in CaADH. We present our perspective on the dynamic nature of the CaADH active site through molecular dynamics simulation, proposing a halogen bonding model as a potential mechanism for the remarkable selectivity for an (S)‐configured C─Cl bond, in addition to the D‐facial selectivity, demonstrated across 20 diverse substrates by this remarkable short‐chain dehydrogenase enzyme.

Chemistry↗
DOE OSTI2026

Biocatalytic Carboxylic Acid Reduction and Transamination in Cell‐Free Lysates at High Substrate Loading

Chemoselective reduction of stable carboxylic acids to reactive aldehydes is of interest across many industries. While carboxylic acid reductases (CARs) are promising biocatalysts for this chemistry, poor chemoselectivity and low yield are commonly obtained when using less expensive crude lysate preparations and prerequisite ATP and NADPH regeneration systems. Here, in this work, we developed a highly chemoselective multienzyme cascade featuring a CAR and an ω-transaminase (TA) in crude lysate format, with conversion of the dicarboxylic acid terephthalic acid (TPA) into the diamine para -xylylenediamine (pXDA) as the model chemistry. We improved chemoselectivity for pXDA using engineered aldehyde-stabilizing Escherichia coli strains, though desired product yields remained modest. We next found that CAR activity was limited at high substrate loadings and overcame this bottleneck by modulating the ratio of polyphosphate (polyP 6 ) to Mg 2+ , enabling volumetric scaling and increased substrate loading up to 50 mM TPA. We then showcased the portability of this platform across substrates, resulting in the synthesis of four other high-value amines from carboxylate precursors. The combination of high carboxyl group turnover, up to 93.5 mM under the tested conditions, and the simplicity of crude enzyme preparation is a promising platform for sustainable functional group interconversion.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Laser-Induced Self-Assembled Nanostructures on Electron-Transparent Substrates

Currently, one of the challenges in high-resolution transmission electron microscopy (TEM) studies of nanomaterials is to make contamination-free materials in a simple and time-efficient way. We demonstrate a method that combines nanosecond-pulsed laser dewetting of thin films with a film float-off technique to realize nanostructures (NSs) on electron-transparent substrates in a robust and rapid manner. NSs of metal (Ag) and bimetals (AgCo, AuCo) ranging from 20 to 150 nm are synthesized on thin carbon film deposited on mica substrates. The NS/carbon system is subsequently transferred onto TEM grids by a float-off process resulting from debonding of the carbon from mica due to their contrasting hydrophobic nature. Our process enables the fabrication of different NSs on flexible and electron-transparent substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Controlling the Charge Density Wave Transition in Monolayer TiSe 2 : Substrate and Doping Effects

Abstract TiSe 2 is an exciting material because it can be tuned between superconducting and charge density wave (CDW) transitions. In the monolayer limit, TiSe 2 exhibits a sizable energy gap in the CDW phase that makes it a promising quantum material. It is shown that interfacing a single layer of TiSe 2 with dissimilar van der Waals materials enables control of its properties. Using angle‐resolved photoemission spectroscopy, the energy gap opening is analyzed as a function of temperature for TiSe 2 monolayers supported on different van der Waals substrates. A substantial increase in the CDW transition temperature of ≈45 K is observed on MoS 2 compared to graphite (highly oriented pyrolytic graphite) substrates. This control of the CDW in monolayer TiSe 2 is suggested to arise from varying charge screening of the unconventional CDW of TiSe 2 by the substrate. In addition, the suppression of CDW order and a complete closing of the energy gap by electron doping of monolayer TiSe 2 is demonstrated. Regulating the many‐body physics phenomena in monolayer TiSe 2 lays the foundation of modifying TiSe 2 in, for example, artificial van der Waals heterostructures and thus creates a new approach for utilizing the quantum states of TiSe 2 in device applications.

Kolekar, Sadhu↗
DOE OSTI2021

Substrate, temperature, and geographical patterns among nearly 2000 natural yeast isolates

Yeasts have broad importance as industrially and clinically relevant microbes and as powerful models for fundamental research, but we are only beginning to understand the roles yeasts play in natural ecosystems. Yeast ecology is often more difficult to study compared to other, more abundant microbes, but growing collections of natural yeast isolates are beginning to shed light on fundamental ecological questions. In this work, we used environmental sampling and isolation to assemble a dataset of 1962 isolates collected from throughout the contiguous United States of America (USA) and Alaska, which were then used to uncover geographic patterns, along with substrate and temperature associations among yeast taxa. We found some taxa, including the common yeasts Torulaspora delbrueckii and Saccharomyces paradoxus, to be repeatedly isolated from multiple sampled regions of the USA, and we classify these as broadly distributed cosmopolitan yeasts. A number of yeast taxon-substrate associations were identified, some of which were novel and some of which support previously reported associations. Further, we found a strong effect of isolation temperature on the phyla of yeasts recovered, as well as for many species. We speculate that substrate and isolation temperature associations reflect the ecological diversity of and niche partitioning by yeast taxa.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Tensile cracking of a brittle conformal coating on a rough substrate

This note examines the effect of interfacial roughness on the initiation and growth of channel cracks in a brittle film. A conformal film with cusp-like surface flaws that replicate the substrate roughness is investigated. This type of surface flaw is relatively severe in the sense that stress diverges as the cusp-tip is approached (i.e., there is a power-law stress singularity). For the geometry and range of film properties considered, the analysis suggests that smoothing the substrate could substantially increase the film’s resistance to the formation of the through-the-thickness cracks that precede channel cracking. Furthermore, smoothing the substrate’s surface has a relatively modest effect on the film stress needed to propagate a channel crack.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Optical Characteristics of Zinc Oxide Films on Glass Substrates

An algorithm is developed for solving the inverse problem of multiangular spectrophotometry of a layer on a planeparallel substrate of fi nite thickness using s- and p-polarized waves. It allows the dispersive properties of the layer and substrate to be studied both far from and in the vicinity of the resonant wavelengths. The dispersive properties of layers of pure and Al-doped ZnO on glass substrates are investigated using it. It is shown that doping shifts the absorption band maximum to shorter wavelength and decreases the refractive index of the material. The applicability limits of known approximate expressions for determining the spectral dependence of the absorption coeffi cient of a layer from spectrophotometric data are estimated.

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

Measurement of High Density Electrons Above a Helium Film on an Amorphous Metal Substrate

Here we have measured two-dimensional electron systems bound to a thin helium film supported by a metallic substrate. We report on our measurement of electron density obtained via a Kelvin probe technique. The underlying metallic substrate is an amorphous metallic alloy (TaWSi), which can support large uniform densities due to its low surface roughness and homogeneous work function. We find that this substrate is able to support high enough densities that the electrons are expected to be Fermi-degenerate.

42 ENGINEERING↗
DOE OSTI2018

Magnetization in Nanocrystalline PLD Zinc Ferrite Thin Films Deposited on Fused Quartz Substrate

The nanocrystalline zinc ferrite (ZnFe{sub 2}O{sub 4}) thin films were grown on the fused quartz substrate using pulsed laser deposition. The effects of atmospheric conditions on structural, magnetic, and morphological properties have been systematically studied using X-ray diffraction, vibrating sample magnetometry, and atomic force microscopy. The films showed textured growth of zinc ferrite for the substrate temperatures at ≥ 600 °C irrespective of the ambient environment. Interestingly, thin films of zinc ferrite showed a magnetic hysteresis loop in contrast to the paramagnetic nature of their bulk counterpart. The value of saturation magnetization (4πM{sub s}) increased from 130 to 360 G when the substrate temperature was increased from room temperature (RT) to 800 °C in the oxygen atmosphere. In the absence of oxygen pressure, the value of 4πM{sub s} is observed to be 330 G for the film deposited at RT and found to increase to a value of 670 G when the film is deposited at 400 °C and the maximum value of 2580 G is observed for the film deposited at 700 °C. However, the value of 4πM{sub s} of 800 °C dropped down to 2000 G.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effect of substrate temperature deposition on the thermal and optical performance of ZnO thin films as thermal interface material

ZnO thin films were deposited onto aluminium substrates at different substrate temperatures from 300 to 450 °C by chemical vapour deposition method using zinc acetate dihydrate as precursor. The effects of substrate temperatures on the thermal and optical performances of a light emitting diode package were investigated. The thermal transients show that thin film deposited at 400 °C has the lowest thermal resistance and junction temperature with a different difference of 1.3421 K/W and 2.7 °C respectively. The correlated colour temperature of the LED interfaced with ZnO prepared at 400 °C showed a good agreement with the thermal performance and exhibited the lowest correlated colour temperature as the driving current increases. The luminance shows that bare Al demonstrate the lowest luminosity compare to the coated thin film as TIM. The excess heat that trapped within the air gaps affects the heat flow. This eventually affects the luminosity of the LED. Furthermore, the AFM measurements of CVD 3 (400 °C) samples show low roughness values which contribute to good thermal resistance and junction temperature values. Overall, the present study shows that the performance of the LED has been enhanced with ZnO thin film used as TIM.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlling substrate temperature with infrared heating to improve mechanical properties of large-scale printed parts

Additively manufactured parts made with polymer extrusion techniques can be 50-75% weaker in the z-direction (across layers) than in the x- and y-directions. This has been attributed to poor mobility of polymer chains and a low degree of entanglement across a cold deposition interface. This is particularly a challenge when printing large-scale parts, such as with the Big Area Additive Manufacturing (BAAM) system, because layer times can exceed several minutes. The current work presents a method for controlling the temperature of the substrate material on the BAAM just prior to deposition using infrared heating lamps. Additionally, long layer times were simulated by actively cooling the material following deposition of each layer. The effect of substrate temperature on the z-direction mechanical properties of 20% carbon fiber reinforced acrylonitrile butadiene styrene (ABS) was measured for an initial temperature ranging from 50 °C to 150 °C and a preheated temperature ranging from 150 °C to 220 °C. Infrared preheating proved to be very effective when applied to substrates that had cooled considerably, almost doubling the tensile strength and increasing the fracture toughness by a factor of 7x.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Growth of epitaxial CdTe thin films on amorphous substrates using single crystal graphene buffer

Traditionally, a high-quality CdTe film can only be grown on a single crystal substrate with a small lattice mismatch. We report the epitaxy of CdTe films on monolayer single crystal graphene buffered amorphous SiO 2 /Si(100) substrates, despite a 86% lattice mismatch between CdTe(111) and graphene. X-ray pole figure, electron backscatter diffraction mapping and transmission electron microscopy all confirm that the epitaxial CdTe films are composed of two domains: the primary and the Σ3 twin. The crystal quality of films is shown to improve as the post-deposition annealing temperature increases. However, the rotational misalignment in CdTe remains large even after annealing. Through density functional theory calculations on the charge transfer distribution at the interface of CdTe and graphene, it is found that the interface is dominated by the weak van der Waals interaction, which explains the large spread of in-plane orientation in CdTe films. Furthermore, the rotational misalignment in graphene itself is also confirmed to produce the large in-plane orientation spread in CdTe films. Although imperfect in epitaxy quality, this work demonstrates that monolayer single crystal graphene can buffer amorphous substrates for growing epitaxial films, and hence hints an opportunity for developing advanced thin film devices using graphene as a template.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of substrate bias and tilt on magnetron sputtered boron carbide films

Maintaining high density and good mechanical properties at oblique angles for magnetron sputtered amorphous boron carbide films remains a challenge. In this study, we investigate the effect of the substrate bias on density, residual stress, mechanical properties, and morphology of boron carbide films deposited via direct current magnetron sputtering with a full-face erosion magnetron source in a mixed Ar-Ne plasma. Results show that films deposited at oblique substrate tilt angles on substrates biased at -50 V possess significantly lower oxygen content, superior mechanical properties, and higher density compared to their electrically grounded counterparts. In conclusion, these enhancements observed at oblique angles, while promising, come at the cost of larger residual compressive stress and higher Ne incorporation in films.

Materials science↗
DOE OSTI2018

Single- and dual-variant atomic ordering in GaAsP compositionally graded buffers on GaP and Si substrates

Here, we investigate the material properties of GaAsP graded buffers on both GaP and Si substrates in order to determine limitations to dislocation glide in GaAsP. Phase separation is not observed in these GaAsP buffers, but CuPt B atomic ordering is present, and has an impact on the Burgers vector distribution of gliding dislocations. Tellurium surfactant eliminates ordering in GaAsP, allowing control over the glide plane distribution while highlighting the importance of the growth surface and choice of dopant. The impact of single-variant CuPtB ordering of GaAsP buffers grown on GaP substrates is investigated by monitoring the threading dislocation density throughout the buffer in sequential steps. The dislocation density rises steadily throughout the graded buffer, implying that factors other than ordering-induced glide plane switches play a dominant role in the final dislocation density. We observe an increase in surface roughness throughout the buffer and speculate that a dislocation nucleation source on the surface has a low activation energy and may lead to increased threading dislocation density. On Si substrates, the GaAsP buffer displays dual-variant CuPt B ordering rather than single-variant ordering due to the surface step geometry. We discuss how dual-variant ordering leads to a variable glide force, and thus has a different impact on dislocation dynamics than single-variant ordering. Because the III-V on Si nucleation procedure determines the step geometry, it also influences the dislocation dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

CO as a substrate and inhibitor of H + reduction for the Mo-, V-, and Fe-nitrogenase isozymes

Three known nitrogenase isozymes, Mo-, V-, and Fe-, catalyze biological reduction of dinitrogen (N 2 ) to ammonia (NH 3 ). All three utilize the same reductive elimination mechanism: an intermediate with two metal-bound hydrides reductively-eliminates hydrogen gas (H 2 ) in a reaction coupled to binding and activation of N 2 . Nonetheless, the three isozymes show dramatically different relative rates of H 2 formation and N 2 reduction, revealing important differences in reactivity with substrates. Carbon monoxide (CO) has been characterized as both an inhibitor and substrate for Mo- and V-nitrogenases, but not for the Fe-nitrogenase. In this work, we present a comparative study of the reactivity of the three isozymes with CO, examining CO both as a substrate and as an inhibitor of proton (H + ) reduction under steady-state conditions. For Mo-nitrogenase, there is neither detectable reduction of CO nor inhibition of H + reduction. Fe- and V-nitrogenase show CO reduction and inhibition of H + reduction that depends on the CO partial pressure. For V-nitrogenase, ethylene (C 2 H 4 ) is the major reduction product with a maximum specific activity of ~7.5 nmol C 2 H 4 /nmol VFe protein/min at 1 atm CO. The major product of CO reduction for Fe-nitrogenase is methane (CH 4 ) with a maximum specific activity of ~4.8 nmol CH 4 /nmol FeFe protein/min at 0.05 atm CO. The rate of CH 4 production by Fe-nitrogenase progressively increases to a maximum at 0.05 atm CO and then declines to ~10% with increasing CO partial pressure up to 1 atm. CO does not inhibit proton reduction in Mo-nitrogenase but shows 16% inhibition for V-nitrogenase and 35% for Fe-nitrogenase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗