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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Library Screening, In Vivo Confirmation, and Structural and Bioinformatic Analysis of Pentapeptide Sequences as Substrates for Protein Farnesyltransferase

Protein farnesylation is a post-translational modification where a 15-carbon farnesyl isoprenoid is appended to the C-terminal end of a protein by farnesyltransferase (FTase). This process often causes proteins to associate with the membrane and participate in signal transduction pathways. The most common substrates of FTase are proteins that have C-terminal tetrapeptide CaaX box sequences where the cysteine is the site of modification. However, recent work has shown that five amino acid sequences can also be recognized, including the pentapeptides CMIIM and CSLMQ. In this work, peptide libraries were initially used to systematically vary the residues in those two parental sequences using an assay based on Matrix Assisted Laser Desorption Ionization–Mass Spectrometry (MALDI-MS). In addition, 192 pentapeptide sequences from the human proteome were screened using that assay to discover additional extended CaaaX-box motifs. Selected hits from that screening effort were rescreened using an in vivo yeast reporter protein assay. The X-ray crystal structure of CMIIM bound to FTase was also solved, showing that the C-terminal tripeptide of that sequence interacted with the enzyme in a similar manner as the C-terminal tripeptide of CVVM, suggesting that the tripeptide comprises a common structural element for substrate recognition in both tetrapeptide and pentapeptide sequences. Molecular dynamics simulation of CMIIM bound to FTase further shed light on the molecular interactions involved, showing that a putative catalytically competent Zn(II)-thiolate species was able to form. Bioinformatic predictions of tetrapeptide (CaaX-box) reactivity correlated well with the reactivity of pentapeptides obtained from in vivo analysis, reinforcing the importance of the C-terminal tripeptide motif. This analysis provides a structural framework for understanding the reactivity of extended CaaaX-box motifs and a method that may be useful for predicting the reactivity of additional FTase substrates bearing CaaaX-box sequences.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials

Standard density functionals like Perdew-Burke-Ernzerhof (PBE) or Strongly Constrained and Appropriately Normed (SCAN) need a correction to account for long-range van der Waals (vdW) interaction. The damped Zaremba-Kohn model (dZK) starts from a formula for the vdW interaction of a distant atom with a solid surface, both with known dielectric properties, damps this formula at short range, and then treats an adsorbed molecule or atomic layer as a collection of renormalized atoms. Here, we extend this model to graphene adsorbed on semiconducting layered materials [bulk graphite and hBN, and multilayer transition metal dichalcogenides (TMD)] by including the C 4 asymptotic term and multiple electrostatic image effects due to the two surfaces of the substrate slabs in the vdW calculations. The resulting SCAN-vdW-dZK and PBE-vdW-dZK give approximately the same results for the systems considered here, in agreement with available reference values. The predicted binding energies are roughly 25% lower than those from SCAN+rVV10 (revised Vydrov and Van Voorhis 2010), and ~15% lower than those from PBE+rVV10. Since SCAN+rVV10 usually overbinds, the predicted binding energies by SCAN-vdW-dZK and PBE-vdW-dZK are expected to be closer to the true values. The predicted equilibrium binding distances from SCAN-vdW-dZK and PBE-vdW-dZK are slightly larger (~ 0.1 Å) than those from SCAN+rVV10, and close to those from SCAN. The binding energy depends upon the number of substrate layers more strongly in vdW-dZK than in rVV10. The C 4 -term contributions can be 40% of the total vdW interactions, and the C 5 term contributes about 10%. The effects of images and the back surfaces of slabs can contribute about 4–10%. The vdW interaction energy power laws from the vdW-dZK model for graphene adsorbed on multilayer MoS 2 show slowly varying decay to the pairwise exponent –4 with increasing separation $\textit{D}$, very similar to those obtained from the random-phase approximation and renormalization group approaches by Ambrosetti et al. Both the PBE-vdW-dZK and SCAN-vdW-dZK give a greater increase in interlayer binding energy when the TMD substrate changes from monolayer to four-layer for the graphene/TMD adsorption systems. This is consistent with the relevant electron-energy-loss spectroscopy experimental results showing increased dielectric response from the substrate with increasing substrate layer number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Integrated model predictions on the impact of substrate damage on gas dynamics during ITER burning-plasma operations

Divertor design and choice of plasma-facing materials (PFM) will be essential to the success of next-generation fusion reactors as they operate under more powerful scenarios. Understanding and controlling interactions between the plasma and PFM is essential to making these choices. Within these plasma–material interactions and especially in tungsten (W), the interplay between the most abundant plasma species (hydrogen isotopes and helium, He) with the wall material alters fuel retention. However, this interplay is yet to be sufficiently understood to confidently project fuel retention levels to future fusion devices. The paper presents a series of integrated simulations of fusion plasmas and their interaction with tungsten. Specifically, this study assesses the impact of He plasma pre-exposure on hydrogenic species retention during 100 s of burning plasma operations (BPO) in ITER. Multiple pre-exposure scenarios are considered, including sub-surface damage resulting from exposures in the linear device PISCES and from early ITER He-operation. The predictions from these consecutive He-BPO exposures show that fuel content and spatial distribution in the material are largely determined by the He-induced damage, as manifest in: (i) changes in surface temperature expected during BPO have little effect on fuel retention in the presence of He-induced damage; (ii) gas content stabilizes quickly in substrates pre-exposed in PISCES, at levels set by the concentration of pre-existing vacancies, while it continues to increase in substrates initially pristine or pre-exposed to ITER He plasmas; (iii) the presence of He and He–V clusters in the near-surface region locally increases hydrogenic retention, but decreases its permeation; this results in hydrogenic species that remain closer to the surface in pre-damaged substrates, while the bulk content is higher for initially pristine cases. In summary, the interaction and binding of D and T with the pre-existing He–V clusters modifies retention and permeation of hydrogen species during ITER BPO.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Coaxial Ceramic Direct Ink Writing on Heterogenous and Rough Surfaces: Investigation of Core–Shell Interactions

In this work, coaxial conductor–ceramic direct ink writing enables the printing of sensitive or encapsulated materials onto heterogeneous and rough substrates. While encasing the core fluid within a stiff ceramic shell, continuity may be maintained, even while printing onto conventionally challenging substrates. Here, we report the development of a coaxial ceramic direct ink writing suite and explore coflow interrelationships based on microfluidic principles. A coaxial nozzle is designed to facilitate the coextrusion of an alumina shell, whereas indium–tin-oxide inks constitute the core. In this manner, a core–shell ceramic element may be printed onto rough substrates for future high-temperature applications. Colloidal inks are engineered to provide the required rheological and sintering performance. Moreover, flow simulations in conjunction with microfluidic coflow principles are used to explore the coaxial printing processing space, thus controlling the core–shell architectures. Physical modeling is further used to analyze core deformations and eccentricity. As a result, simulations are validated experimentally, and the analyses are used to deposit coaxial ceramic features onto heterogeneous, high-temperature ceramic substrates.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2014

Effect of a hard sublayer on contact interaction and wear behavior of electrodeposited gold-based coatings

The mechanical properties and wear of electroplated Au–Ni coatings deposited on beryllium bronze substrates with Ni or Ni–B intermediate layers were investigated. It was revealed that the sublayer material has no significant effect on the hardness and the elastic modulus of the coatings. At the same time, the harder sublayer favors localization of plastic deformation and, thus, strain hardening of coatings in the course of tribological tests. The Ni–B sublayer was shown to provide significant wear reduction of Au–Ni coatings as compared with the Ni sublayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ecosystem device for determining plant-microbe interactions

This disclosure provides systems, methods, and devices related to the study of ecological processes. In one aspect, a device includes a base, a substrate, and an enclosure. The substrate is in contact with a first surface of the base. The substrate and the base define a root chamber. The enclosure is in contact with a second surface of the base. The base and the enclosure define a growth chamber. The base defines a stem port connecting the root chamber and the growth chamber. The base further defines a first port in fluid communication with the root chamber and a second port in fluid communication with the root chamber. The device is operable to contain a plant, roots of the plant being in the root chamber, a stem of the plant passing through the stem port, and leaves of the plant being in the growth chamber.

Andeer, Peter↗
DOE OSTI2012

Exchange bias properties of [Co/CoO]{sub n} multilayers

In this study, the exchange bias properties of four polycrystalline multilayer stack samples of antiferromagnetic (AF) CoO and ferromagnetic (FM) Co in the form of [CoO/Co]{sub n} with n = 1, 2, 3, and 5 are reported. The samples were grown on top of Si (001) substrates by using magnetron sputtering method. X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) were used to determine the structural properties of the samples. XPS measurements of cobalt oxide layer revealed the coexistence of different phases in cobalt oxide as CoO and Co{sub 3}O{sub 4}, the latter of which lowers the blocking temperature. The blocking temperature is also affected by the finite size scaling effects observed in AF layers. In-plane ferromagnetic resonance (FMR) measurements revealed uniaxial in-plane magnetic anisotropy for the samples. Low temperature vibrating sample magnetometer measurements provided exchange bias with a stepwise character. Observed steps are believed to be due to magnetization reversals of individual FM layers with varying thicknesses, each of which is pinned through two interfaces from above and below with two AFM layers, except the uppermost FM Co layer with a single AFM neighbor.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of transparent conducting electrodes and hole transport layers on the performance of MAPbI 3 solar cells fabricated on PET substrates

Abstract This study investigates how the performance of perovskite solar cells (PSCs) made on polyethylene terephthalate (PET) substrates depends on transparent conducting electrodes (TCEs) and hole transport layers (HTLs). We fabricated PSCs using commercially available PET/TCEs and compared their performance with PSCs manufactured on Glass/indium tin oxide (ITO) substrates. Poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) with varying levels of acidity and NiO nanoparticles were used as HTLs. The current density-voltage characteristics of PSCs made on PET/TCEs were found to be significantly lower when highly acidic PEDOT:PSS was used as the HTL. However, this was not observed for PSCs made on Glass/ITO. To investigate the interaction between HTL and TCE, atomic force microscopy was carried out after dipping the TCEs in PEDOT:PSS solutions of different acidity. X-ray photoelectron spectroscopy measurements further revealed differences in the chemical composition between ITO film on PET vs. on glass. Our results indicate that the performance of PSCs depends both on the TCE substrates and HTLs, which can be explained by their chemical interaction.

14 SOLAR ENERGY↗
DOE OSTI2015

Interplay of Surface Energy and Bulk Thermodynamic Forces in Ordered Block Copolymer Droplets

The wetting state of a simple liquid on a solid substrate, as summarized by Young's equation, is dictated by the interfacial energies of the different phases that coexist in the system. For simple fluids, rotational symmetry gives rise to symmetric droplets around the axis perpendicular to the substrate. This is not the case for nanostructured fluids, such as block copolymers, where the inherent thermodynamic ordering forces compete with surface tension. This competition is particularly important in nanoscale droplets, where the size of the droplets is a small multiple of the natural periodicity of the block copolymer in the bulk. In the nanoscale regime, droplet shape and internal structure arise from a subtle interplay between interfacial and bulk contributions to the free energy. In this work, we examine the consequences of surface-polymer interaction energies on droplet morphology through a concerted simulation and experimental effort. When the block copolymer is deposited on a neutral substrate we find non-circular arrangements with perpendicular domains. However, when a preferential substrate is used, the resulting morphology depends on droplet size. In large droplets, we observe bottle cap-shaped structures with a ring of perpendicular domains along the perimeter, while small droplets exhibit stripes of perpendicular domains.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Interdiffusion and barrier layer formation in thermally evaporated Mn/Cu heterostructures on SiO{sub 2} substrates

Mn/Cu heterostructures thermally evaporated onto SiO{sub 2} and, subsequently, annealed were investigated by transmission electron microscopy related techniques in order to study the diffusion interactions which lead to barrier layer formation. Energy dispersive x-ray spectroscopy and electron energy loss spectroscopy provide evidence for the interdiffusion between the Mn and Cu layers following a 450 deg. C anneal, where the Mn diffuses toward the surface of the structure, while Cu diffuses toward the Mn/SiO{sub 2} but does not propagate into the dielectric. The chemical composition of the 2-3 nm interfacial layer is primarily a mixture of +2 and +3 Mn valences, in good agreement with previously reported results.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Phase field simulations of ferroelectrics domain structures in PbZrxTi1-xO3 bilayers

Domain stability and structures in Pb(Zr0.3Ti0.7)O3/Pb(Zr0.7Ti0.3)O3 bilayer films under different substrate strains are studied using the phase field method. It is demonstrated that the domain structure of the bilayer film is very different from those of the corresponding single layer films grown on the same silicon substrate with an incoherent interface. Moreover, the predicted rhombohedral domains in the Pb(Zr0.7Ti0.3)O3 layer of the bilayer film have smaller sizes than those in the single layer case. These results are compared with experimental observations and previous thermodynamic analyses. The polarization distributions of the ferroelectric-paraelectric bilayer are analyzed as a function of the thickness of the bilayer film, where there is a 'ferroelectric proximity effect' due to dipole-dipole interactions. The phase diagrams for both the bilayer and single layer films as a function of temperature and effective in-plane substrate strain are constructed.

domain structures↗
NASA NTRS1981

Chemical composition of the SiO2/InSb interface as determined by X-ray photoelectron spectroscopy

In connection with the relatively poor insulating characteristics of the native oxides of most III-V compound semiconductors, there has been interest in the development of deposited dielectric layers for surface passivation and MOS device fabrication on III-V compound semiconductor substrates. The chemical system of SiO2 deposited on single-crystal InSb substrates has been proposed for the fabrication of IR CCD. The considered investigation is concerned with a detailed examination of the chemical nature of the interactions between deposited and native oxides using X-ray photoelectron spectroscopy (XPS) in conjunction with a chemical-etching technique for depth profiling. The compositional structure of the interfaces obtained in the SiO2/native oxide/InSb system is derived on the basis of an intensity analysis of XPS spectra. Thermal oxidation of the InSb substrate is found to result in an In-rich native oxide and excess elemental Sb at the native oxide/substrate interface.

Vasquez, R. P.↗
DOE OSTI2018

Ascorbic acid as DNase I inhibitor in prevention of male infertility

Highlights: • As a known dietary antioxidant ascorbic acid protects sperm DNA. • Another possible mechanism of sperm DNA protection by ascorbic acid was evaluated. • Ascorbic acid was investigated on DNase I inhibiton in vitro. • Molecular docking study was performed. • By inhibiting DNase I ascorbic acid could prevent sperm DNA fragmentation. Apoptotic and/or ROS-induced DNA fragmentation in sperm cells may contribute to the development of male infertility. As the known dietary antioxidant, ascorbic acid prevents ROS production and protects sperm cells from DNA damage. Here, we found that ascorbic acid has the ability to inhibit DNase I, one of the main endonucleases involved in DNA fragmentation during apoptosis. Site Finder and Molecular docking defined the ascorbic acid interactions with the most important residues of DNase I, including H-donor interactions with Asp 168 and Asn 170, and H-acceptor interaction with Asn 170. As a furan derivative, ascorbic acid could be considered a pioneer of substrate-based DNase I inhibitors. The results indicate to another possible mechanism for prevention of male infertility by ascorbic acid.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Efavirenz and 8-hydroxyefavirenz induce cell death via a JNK- and BimEL-dependent mechanism in primary human hepatocytes

Chronic use of efavirenz (EFV) has been linked to incidences of hepatotoxicity in patients receiving EFV to treat HIV-1. While recent studies have demonstrated that EFV stimulates hepatic cell death a role for the metabolites of efavirenz in this process has yet to be examined. In the present study, incubation of primary human hepatocytes with synthetic 8-hydroxyEFV (8-OHEFV), which is the primary metabolite of EFV, resulted in cell death, caspase-3 activation and reactive oxygen species formation. The metabolite exerted these effects at earlier time points and using lower concentrations than were required for the parent compound. In addition, pharmacological inhibition of cytochrome P450-dependent metabolism of EFV using 1-aminobenzotriazole markedly decreased reactive oxygen species formation and cell death. Treatment of primary human hepatocytes with EFV and 8-OHEFV also stimulated phosphorylation of c-Jun N-terminal kinase (JNK) as well as phosphorylation of the JNK substrate c-Jun. Further, the mRNA and protein expression of an isoform of Bim (Bcl-2 interacting mediator of cell death) denoted as BimEL, which is proapoptotic and has been shown to be modulated by JNK, was increased. Inhibition of JNK using SP600125 prevented the EFV- and 8-OHEFV-mediated cell death. Silencing of Bim using siRNA transfected into hepatocytes also prevented cell death resulting from 8-OHEFV-treatment. These data suggest that the oxidative metabolite 8-OHEFV is a more potent inducer of hepatic cell death than the parent compound EFV. Further, activation of the JNK signaling pathway and BimEL mRNA expression appear to be required for EFV- and 8-OHEFV-mediated hepatocyte death. -- Highlights: Black-Right-Pointing-Pointer 8-Hydroxyefavirenz is a more potent stimulator of cell death than efavirenz. Black-Right-Pointing-Pointer Efavirenz and 8-hydroxyefavirenz increase JNK activity and BimEL mRNA expression. Black-Right-Pointing-Pointer JNK and Bim are required for efavirenz- and 8-hydroxyefavirenz-mediated cell death. Black-Right-Pointing-Pointer Efavirenz and 8-hydroxyefavirenz may be novel modulators of Bim.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Tuning Irreversible Magnetoresistance in Pr 0.67 Sr 0.33 MnO 3 Film via Octahedral Rotation

Herein, the oxygen octahedral rotation around the out-of-plane axis is explored to study its effect on metastable status, magnetic cluster glass in manganite. The antiphase rotation around the out-of-plane axis (TiO 6 α Ο α Ο c – ) of SrTiO 3 enhances the Mn–O bond anisotropy along in-plane and out-of-plane directions and weakens the ferromagnetic interactions in a 12 nm Pr 0.67 Sr 0.33 MnO 3 film on the (001) SrTiO 3 substrate, which together promote the formation of magnetic cluster-glassiness and enlarges the irreversible magnetoresistance (MR) effect with enhanced relaxation time of charge carriers. The effect of TiO 6 α Ο α Ο c – in the SrTiO 3 substrate on material properties is obvious with a large irreversible MR effect for thin films, which fades away with the increase in film thickness. At 10 K, the irreversible MR is 0.91 for the 12 nm film and 0.22 for the 30 nm film. This work extends current understanding on interfacial coupling to metastable status and could help explore other systems in the perovskite structure with octahedral rotation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes

The dynamic evolution of nanocatalyst particle shape and carbon composition during the initial stages of single-walled carbon nanotube growth by chemical vapor deposition synthesis is investigated. Classical reactive and ab initio molecular dynamics simulations are used, along with environmental transmission electron microscope video imaging analyses. A clear migration of carbon is detected from the nanocatalyst/substrate interface, leading to a carbon gradient showing enrichment of the nanocatalyst layers in the immediate vicinity of the contact layer. However, as the metal nanocatalyst particle becomes saturated with carbon, a dynamic equilibrium is established, with carbon precipitating on the surface and nucleating a carbon cap that is the precursor of nanotube growth. A carbon composition profile decreasing towards the nanoparticle top is clearly revealed by the computational and experimental results that show a negligible amount of carbon in the nanoparticle region in contact with the nucleating cap. The carbon composition profile inside the nanoparticle is accompanied by a well-defined shape evolution of the nanocatalyst driven by the various opposing forces acting upon it both from the substrate and from the nascent carbon nanostructure. In conclusion, this new understanding suggests that tuning the nanoparticle/substrate interaction would provide unique ways of controlling the nanotube synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗