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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Thionyl chloride assisted functionalization of amorphous carbon nanotubes: A better field emitter and stable nanofluid with better thermal conductivity

Highlights: • Thionyl chloride assisted functionalization of amorphous carbon nanotubes (a-CNTs). • Improved dispersion enhanced thermal conductivity of engine oil. • Again f-a-CNTs showed enhanced field emission property compared to pure a-CNTs. - Abstract: Amorphous carbon nanotubes (a-CNTs) were synthesized at low temperature in open atmosphere and further functionalized by treating them in thionyl chloride added stearic acid-dichloro methane solution. The as prepared functionalized a-CNTs (f-a-CNTs) were characterized by Raman spectroscopy, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy, transmission and scanning electron microscopy. The nanofluid was prepared by dispersing f-a-CNTs in engine oil using ultrasonic treatment. The effective thermal conductivity of as prepared nanofluid was investigated at different loading (volume fraction of f-a-CNTs). Obtained experimental data of thermal conductivity were compared with the predicted values, calculated using existing theoretical models. Stability of the nanofluid was tested by means of zeta potential measurement to optimize the loading. The as prepared f-a-CNTs sample also showed improved field emission result as compared to pristine a-CNTs. Dependence of field emission behavior on inter electrode distance was investigated too.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Dynamics of Radiation Damage Buildup in Ultrathin Hexagonal Boron Nitride Films under Ion Bombardment

Two-dimensional hexagonal boron nitride (hBN) is attractive for several emerging applications. Ion bombardment can be used to modify the hBN properties. However, the understanding of radiation damage buildup in hBN remains limited. Here, we investigate the effects of the dose rate and ion mass on radiation damage buildup by studying 40 nm-thick hBN films bombarded at room temperature with 500 keV 4 He, 15 N, 40 Ar, and 129 Xe ions and comparing with results for ion bombardment of polycrystalline hBN ceramics. Raman spectroscopy is used to quantify damage buildup, and transmission electron microscopy is used for microstructural analysis. Experiments are complemented by molecular dynamics simulations of the formation and evolution of point defects. Lighter ions are found to be more efficient at disordering hBN than heavier ions. This observation points to a critical role of intracascade defect processes. In contrast, a negligible dose rate effect observed suggests limited intercascade defect dynamic annealing processes for these irradiation conditions. These findings provide a fundamental basis for hBN defect engineering.

2D materials↗
DOE OSTI2016

Effect of annealing on the structure of chemically synthesized SnO{sub 2} nanoparticles

Tin oxide (SnO{sub 2}) nanoparticles have been synthesized by co-precipitation method. The synthesized nanoparticles were characterized by X-ray diffraction (XRD) and Raman spectroscopy. XRD analysis confirmed the single phase formation of SnO{sub 2} nanoparticles. The Raman shifts showed the typical feature of the tetragonal phase of the as-synthesized SnO{sub 2} nanoparticles. At low annealing temperature, a strong distortion of the crystalline structure and high degree of agglomeration was observed. It is concluded that the crystallinity of SnO{sub 2} nanoparticles improves with the increase in annealing temperature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Floquet Study of Quantum Control of the Cis–Trans Photoisomerization of Rhodopsin

Understanding how to control reaction dynamics of polyatomic systems by using ultrafast laser technology is a fundamental challenge of great technological interest. Here, we report a Floquet theoretical study of the effect of light-induced potentials on the ultrafast cis–trans photoisomerization dynamics of rhodopsin. The Floquet Hamiltonian involves an empirical 3-state 25-mode model with frequencies and excited-state gradients parametrized to reproduce the rhodopsin electronic vertical excitation energy, the resonance Raman spectrum, and the photoisomerization time and efficiency as probed by ultrafast spectroscopy. We simulate the excited state relaxation dynamics using the time-dependent self-consistent field method, as described by a 3-state 2-mode nuclear wavepacket coupled to a Gaussian ansatz of 23 vibronic modes. We analyze the reaction time and product yield obtained with pulses of various widths and intensity profiles, defining ’dressed states’ where the perturbational effect of the pulses is naturally decoupled along the different reaction channels. We find pulses that delay the excited-state photoisomerization for hundreds of femtoseconds, and we gain insights on the underlying control mechanisms. The reported findings provide understanding of quantum control, particularly valuable for the development of ultrafast optical switches based on visual pigments.

Videla, Pablo E.↗
DOE OSTI2016

Effect of thermal annealing on the structural, optical and dielectrical properties of P3HT:PC{sub 70}BM nanocomposites

Highlights: • A typical structure of ITO/PEDOT: PSS/P3HT: PC{sub 70}BM/Al was fabricated. • Charge carrier diffusion and recombination have been calculated. • AFM and optical results show that thermal annealing promotes the phase separation. • The annealing process improves the transport of charges. - Abstract: The effect of thermal annealing on the optical, structural and the dielectric properties of P3HT:PC{sub 70}BM blended films were investigated. By means of atomic force microscopy, we observed the morphology evolution of the annealed P3HT:PC{sub 70}BM nanocomposites. Raman spectroscopy showed a substantial ordering in the polymer film after annealing. The absorption spectra of the annealed P3HT:PC{sub 70}BM films were improved and red shifted than un-annealed samples. The results indicate that the P3HT in the nanocomposite becomes an ordered structure with annealing. The ordered P3HT facilitates the charge transport. From the photoluminescence measurements, the formation of polymer crystallites was observed upon annealing. Thus, the device efficiency reaches 2.2% after annealing at 150 °C. Impedance spectroscopy shows the classical complex plan curves; the low frequency is related to the effective lifetime of charge carriers and the high frequency corresponds to the diffusion time of these carriers. Global mobilities are in the range 3.8–4.6 × 10{sup −3} cm{sup 2} V{sup −1} s{sup −1}.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of redox promoters (CeO x and CuO x ) and surface sulfates on the selective catalytic reduction (SCR) of NO with NH 3 by supported V 2 O 5 -WO 3 /TiO 2 catalysts

A series of TiO 2 -supported MO x catalysts (M=V, W, Ce, Cu and S) were investigated for their SCR activity. In situ Raman spectroscopy indicated that the supported MO x phases were completely dispersed as surface sites on the TiO 2 support. In situ IR revealed that surface VO x , WO x and SO x sites anchored at both CeO x /CuO x and TiO 2 sites. The number of surface Lewis acid sites decreased with the addition of basic (CeO x /CuO x ) and acidic (VO x /WO x ) sites in all catalysts, and acidic SO x in the unpromoted and Ce-promoted catalysts. The surface VO x , WO x and SO x sites introduced surface Brønsted acid sites. The redox promoters increased the NO conversion, but SO x impregnation inhibited their effect due to acid (SO x )-base (CeO x /CuO x ) interactions. Finally, the SCR reaction was shown to efficiently proceed via either surface NH 3 * or NH 4 +* species, resolving the long-standing dispute on the involvement of these species in the SCR reaction.

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

The effect of non-redox promoters (AlO x , PO x , SiO x and ZrO x ) and surface sulfates on supported V 2 O 5 -WO 3 /TiO 2 catalysts in selective catalytic reduction of NO with NH 3

The SCR activity of MO x (M=Al, P, Si, Zr) promoted V 2 O 5 -WO 3 /TiO 2 was investigated before and after sulfation. In situ IR spectroscopy indicated that the VO x active sites preferentially anchor on promoter generated surface hydroxyl. In situ Raman spectroscopy confirmed that all oxides are completely dispersed on the TiO 2 surface. In situ NH 3 -IR spectroscopy showed that the oxides can increase the Lewis (AlO x and ZrO x ) and Brønsted (PO x , SiO x , VO x , WO x and SO x ) acid site concentrations. The SiO x and ZrO x promoters had little effect on NO conversion, while the AlO x and PO x promoters and surface sulfation generally inhibited it. The SiO x promoted catalyst was highly SCR active despite lacking Lewis acid sites, indicating that they are not vital for SCR. Finally, the N 2 O formation activity of the catalyst was inhibited by surface sulfation and the promoters, correlating with the promoter and SO x induced increase in the Brønsted acid sites’ strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Investigation of combinatorial coevaporated thin film Cu{sub 2}ZnSnS{sub 4}. I. Temperature effect, crystalline phases, morphology, and photoluminescence

Cu{sub 2}ZnSnS{sub 4} is a promising low-cost, nontoxic, earth-abundant absorber material for thin-film solar cell applications. In this study, combinatorial coevaporation was used to synthesize individual thin-film samples spanning a wide range of compositions at low (325 °C) and high (475 °C) temperatures. Film composition, grain morphology, crystalline-phase and photo-excitation information have been characterized by x-ray fluorescence, scanning electron microscopy, x-ray diffraction, Raman spectroscopy, and photoluminescence imaging and mapping. Highly textured columnar grain morphology is observed for film compositions along the ZnS-Cu{sub 2}ZnSnS{sub 4}-Cu{sub 2}SnS{sub 3} tie line in the quasi-ternary Cu{sub 2}S-ZnS-SnS{sub 2} phase system, and this effect is attributed to structural similarity between the Cu{sub 2}ZnSnS{sub 4}, Cu{sub 2}SnS{sub 3}, and ZnS crystalline phases. At 475 °C growth temperature, Sn-S phases cannot condense because of their high vapor pressures. As a result, regions that received excess Sn flux during growth produced compositions falling along the ZnS-Cu{sub 2}ZnSnS{sub 4}-Cu{sub 2}SnS{sub 3} tie line. Room-temperature photoluminescence imaging reveals a strong correlation for these samples between film composition and photoluminescence intensity, where film regions with Cu/Sn ratios greater than ∼2 show strong photoluminescence intensity, in comparison with much weaker photoluminescence in regions that received excess Sn flux during growth or subsequent processing. The observed photoluminescence quenching in regions that received excess Sn flux is attributed to the effects of Sn-related native point defects in Cu{sub 2}ZnSnS{sub 4} on non-radiative recombination processes. Implications for processing and performance of Cu{sub 2}ZnSnS{sub 4} solar cells are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

TwInflation

The general structure of Hybrid Inflation remains a very well-motivated mechanism for lower-scale cosmic inflation in the face of improving constraints on the tensor-to-scalar ratio. However, as originally modeled, the “waterfall” field in this mechanism gives rise to a hierarchy problem (η–problem) for the inflaton after demanding standard effective field theory (EFT) control. We modify the hybrid mechanism and incorporate a discrete “twin” symmetry, thereby yielding a viable, natural and EFT-controlled model of non-supersymmetric low-scale inflation, “Twinflation”. Analogously to Twin Higgs models, the discrete exchange-symmetry with a “twin” sector reduces quadratic sensitivity in the inflationary potential to ultra-violet physics, at the root of the hierarchy problem. The observed phase of inflation takes place on a hilltop-like potential but without fine-tuning of the initial inflaton position in field-space. We also show that all parameters of the model can take natural values, below any associated EFT-cutoff mass scales and field values, thus ensuring straightforward theoretical control. We discuss the basic phenomenological considerations and constraints, as well as possible future directions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Microstructural evolution of ion-irradiated sol–gel-derived thin films

In this paper, the effects of ion irradiation on the microstructural evolution of sol–gel-derived silica-based thin films were examined by combining the results from Fourier transform infrared, Raman, and X-ray photoelectron spectroscopy, Rutherford backscattering spectrometry, and elastic recoil detection. Variations in the chemical composition, density, and structure of the constituent phases and interfaces were studied, and the results were used to propose a microstructural model for the irradiated films. It was discovered that the microstructure of the films after ion irradiation and decomposition of the starting organic materials consisted of isolated hydrogenated amorphous carbon clusters within an amorphous and carbon-incorporated silica network. A decrease in the bond angle of Si–O–Si bonds in amorphous silica network along with an increase in the concentration of carbon-rich SiO x C y tetrahedra were the major structural changes caused by ion irradiation. Finally, in addition, hydrogen release from free carbon clusters was observed with increasing ion energy and fluence.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Inhibition of Polyimide Photodegradation by Incorporation of Titanate Nanotubes into a Composite

The effect of UV light exposure on the properties of hexafluoroisopropylidene-diphthalic anhydride–oxydianiline (6FDA–ODA) polyimide (PI) and polyimide–titanate nanotube (TiNT/PI) composites has been studied using Raman spectroscopy, optical microscopy, nanoidentation and TEM. The degree of polymer photodegradation was estimated by measuring the change in affinity to a positively charged dye (methylene blue, MB). The mechanism of photoassisted transformations in polyimides usually involves scission of polymer chains accompanied by appearance of active radicals, which undergo further rapid transformations to more stable phenol, amine, and carboxylic functional groups. The accumulation of these groups can increase the degree of adsorption of charged dyes in the photodegraded polymer. It was found that neat PI showed a significantly increased capacity to adsorb MB after irradiation with UV, reaching a plateau after 1 h. In contrast, TiNT/PI composite demonstrated a much slower rise in concentration of adsorbed MB even after 4 h of UV exposure. Raman spectra indicated cleavage of C=O and C–F bonds in PI while only the C–F bond was damaged in TiNT/PI. Shorter cracks (≈ 40 µm long) appeared in TiNT/PI composites whereas macro cracks (> 100 µm) were visible in neat PI after 3 h of UV exposure. Brittleness was studied by comparing plasticity index which varied from 0 to 1 (0 corresponding to the most brittle material and 1 the most ductile one). Plasticity index reduced by 51% and 2% for PI and TiNT/PI, respectively after 3 h UV irradiation, indicating that TiNT can protect underlying PI from further damage. The hardness of neat PI decreased whereas, for TiNT/PI, it increased under UV, suggesting crosslinking of broken polymer chains with nanotubes. Graphical Abstract: Photodegradation of a titanate nanotubes/polyimide composite can lead to cross-linking of broken polymer chains by nanostructured material, resulting in increased hardness. .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tuning of Magnetic and Optical Properties of Co{sub 0.8}Zn{sub 0.2}Fe{sub 2}O{sub 4} Spinel Ferrite Thin Films Based on Post Annealing Temperature

This paper is dedicated to deposit zinc substituted cobalt ferrite (Co{sub 0.8}Zn{sub 0.2}Fe{sub 2}O{sub 4}) thin films on glass substrate using electron beam deposition technique. The effect of post annealing temperature on structural, magnetic, and optical properties of thin films has been investigated. Thin films have been characterized using x-ray diffraction (XRD), Raman spectroscopy, atomic force microscopy (AFM), vibrating sample magnetometer (VSM), UV-VIS spectroscopy, and spectroscopic ellipsometry (SE) analysis. The as-deposited thin films are amorphous in nature. After deposition, these thin films post annealed at different temperature ranges from 200 to 500 {sup ∘}C to enhance the crystallinity of films. The film post annealed at 200 {sup ∘}C is also amorphous in nature. As the post annealing temperature increases, the thin films become more crystalline. X-ray diffractometer and Raman analysis confirm the formation of cubical inverse spinel structure of thin films. The saturation magnetization of the thin films decreases with the annealing temperature due to the sites occupancy of cations between tetrahedral and octahedral. The reduction in coercivity is correlated with the anisotropy constant, but the anisotropy value is still high which is suitable to form stable magnetic storage memories. The band gap energy are decreased which is mainly attributed due to increase in grain size of the film. It is noted that the band gap energy of these thin films are higher than that of bulk material, so these may be suggested for use in wide band gap applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical and structural properties of sputtered CdS films for thin film solar cell applications

Graphical abstract: Photo current–voltage curves (a) and the quantum efficiency (QE) (b) for the solar cell with CdS film grown at 300 °C. - Highlights: • CdS thin films were grown by a RF magnetron sputtering method. • Influence of growth temperature on the properties of CdS films was investigated. • At higher T{sub g}, the crystallinity of the films improved and the grains enlarged. • CdS/CdTe solar cells with efficiencies of 9.41% were prepared at 300 °C. - Abstract: CdS thin films were prepared by radio frequency magnetron sputtering at various temperatures. The effects of growth temperature on crystallinity, surface morphology and optical properties of the films were characterized with X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), Raman spectra, UV–visible spectrophotometry, and photoluminescence (PL) spectra. As the growth temperature was increased, the crystallinity of the sputtered CdS films was improved and the grains were enlarged. The characteristics of CdS/CdTe thin film solar cell appeared to be significantly influenced by the growth temperature of the CdS films. Thin film CdS/CdTe solar cells with efficiencies of 9.41% were prepared at a growth temperature of 300 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Defect driven tailoring of colossal dielectricity of Reduced Graphene Oxide

Highlights: • Reduced graphene oxides (RGO) are prepared by two chemical routes. • Defects in RGO are characterized by Raman, FTIR and XPS studies. • Defects tailor colossal dielectricity in RGO. - Abstract: Reduced graphene oxide (RGO) is prepared in two different chemical routes where reduction of graphene oxide is performed by hydrazine hydrate and through high pressure in hydrothermal reactor. Samples are characterized by X-ray powdered diffraction (XRD), thermo gravimetric analysis (TGA), field emission scanning electron microscopy (FESEM) and tunneling electron microscopy (TEM). Types of defects are probed by Raman, FTIR spectroscopy and X-ray photoelectron spectroscopy (XPS). UV–vis absorption reveals different optical band gaps of the two RGOs. Conductivity mechanism is studied through I–V measurements displaying different characteristic features which are addressed due to the presence of defects appeared in different synthesis. Significantly high value (∼10{sup 4}) of dielectric permittivity at 10 MHz is attractive for technological application which could be tuned by the defects present in RGO.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Aperture and roughness govern iron oxide passivation in olivine fractures during carbon mineralization

Efficient carbon dioxide mineralization in silicate-rich formations depends on reaction rates within fracture networks, yet the role of fracture microstructure remains poorly constrained. We investigated how fracture aperture and surface roughness influence mineralization by reacting synthetic forsteritic olivine fractures with controlled apertures (0.5–1.6 millimeters) and roughness (6–16 micrometers) with supercritical carbon dioxide at 13.7 megapascals and 185 degrees Celsius. Optical microscopy and Raman spectroscopy showed that rougher fracture surfaces promoted iron oxide precipitation, which passivated olivine surfaces, limiting magnesium availability for carbonate formation while removing iron as a reactant. These effects were more pronounced in smaller-aperture fractures. A geochemical model incorporating surface topography and passivation reproduced the observed trends, confirming that increased roughness can reduce reactivity despite greater surface area. Our results demonstrate that fracture microstructure strongly influences iron oxide passivation and carbon dioxide mineralization, with important implications for predicting long-term performance of engineered carbon dioxide storage systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Efficient dual acidic carbo-catalyst for one-pot conversion of carbohydrates to levulinic acid

Levulinic acid (LA) is an important platform intermediate for several high value renewable bioproducts. One-pot synthesis of LA from carbohydrates is disadvantaged by the lack of proximity of the active sites required for sequential isomerization, dehydration and rehydration reactions. Herein, we report an efficient one-pot conversion of C 6 sugars to LA using a carbo-catalyst (ZrHyC), containing Lewis acidic zirconium and Brønsted acidic carboxyl and hydroxyl sites. The proximity of the two acid sites on a hydrothermally prepared carbon support makes the catalyst highly effective enabling a maximum 73% LA yield from glucose conversion. Fructose conversion achieved a higher LA yield (89%) because of a facile reaction without involving an isomerization step. The effects of solvents, the glucose to catalyst ratio, and the reaction time on glucose conversion and LA yield are systemically examined. Detailed characterization of the catalyst using FTIR, Raman spectroscopy, XPS, XRD, FESEM and NH 3 -TPD techniques are presented to elucidate the presence of the two acid sites and zirconium in the +4 oxidation state.

09 BIOMASS FUELS↗
DOE OSTI2016

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗