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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Bridging the thermodynamics and kinetics of temperature-induced morphology evolution in polymer/fullerene organic solar cell bulk heterojunction

The performance of organic solar cells (OSC) critically depends on the morphology of the active layer. After deposition, the active layer is in a metastable state and prone to changes that lead to cell degradation. Here, a high efficiency fullerene:polymer blend is used as a model system to follow the temperature-induced morphology evolution through a series of thermal annealing treatments. Electron microscopy analysis of the nano-scale phase evolution during the early stages of thermal annealing revealed that spinodal decomposition, i.e. spontaneous phase separation with no nucleation stage, is possibly responsible for the formation of a fine scale bicontinuous structure. In the later evolution stages, large polycrystalline fullerene aggregates are formed. Optical microscopy and scattering revealed that aggregate-growth follows the Johnson–Mehl–Avrami–Kolmogorov equation indicating a heterogeneous transformation process, i.e., through nucleation and growth. These two mechanisms, spinodal decomposition vs. nucleation and growth, are mutually exclusive and their co-existence is surprising. This unexpected observation is resolved by introducing a metastable monotectic phase diagram and showing that the morphology evolution goes through two distinct and consecutive transformation processes where spinodal decomposition of the amorphous donor:acceptor blend is followed by nucleation and growth of crystalline acceptor aggregates. Lastly, this unified thermodynamic and kinetic mechanism allows us to correlate the morphology evolution with OSC degradation during thermal annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Alkali-induced catalytic tuning at metal and metal oxide interfaces

Alkali metals have been recognized as effective promoters in heterogeneous catalysis, capable of enhancing catalytic activity and tuning product distributions. Over the past few decades, significant efforts have been made aiming to reveal the mechanisms underlying the promoting effect of alkalis. However, the roles that alkali metals play in the catalytic process remain elusive due to challenges in capturing their catalytic behaviours upon exposure to reactive environments. This review summarizes recent surface science and theoretical studies of alkali (potassium, cesium)-decorated metal and metal oxide model catalysts, revealing the crucial tuning by alkalis of activity and selectivity for CO 2 hydrogenation. The analysis of electronic structures identifies the selective binding mechanism of the positively charged alkali ions on the surface, being able to reduce the surface work function and lead to strong electron polarization on the surfaces. Depending on the alkali–support interaction, the deposition of alkalis can selectively modify the bindings of reaction intermediates involved in CO 2 hydrogenation via the interplay among the ionic, covalent and electrostatic tunings. As a result, CO 2 can be effectively activated and converted into diverse products at the alkali–support interface, ranging from formic acid to methanol and ethanol. The identified selective bond-tuning advances the application of alkalis in promoting catalytic activity and controlling catalytic selectivity at alkali–support interfaces.

03 NATURAL GAS↗
DOE OSTI2012

Effect of electron beam irradiation on PMMA films

Polymethyl methacrylate (PMMA) is characterized for electron beam interactions in the resist layer in lithographic applications. PMMA thin films (free standing) were prepared by solvent casting method. These films were irradiated with 30keV electron beam at different doses. Structural and chemical properties of the films were studied by means of X-ray diffraction and Fourier transform infra-red (FTIR) spectroscopy The XRD results showed that the amorphization increases with electron beam irradiation dose. FTIR spectroscopic analysis reveals that electron beam irradiation promotes the scission of carbonyl group and depletes hydrogen and converts polymeric structure into hydrogen depleted carbon network.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Pb nanowire formation on Al/lead zirconate titanate surfaces in high-pressure hydrogen

Thin films of Al on lead zirconate titanate (PZT) annealed in high-pressure hydrogen at 100C exhibit surface Pb nanowire growth. Wire diameter is approximately 80 nm and length can exceed 100 microns. Based on microstructural analysis using electron microscopy and ion scattering, a vapor-solid scheme with hydrogen as a carrier gas was proposed as a growth mechanism. We expect that these observations may lead to controlled Pb nanowires growth through pattering of the Al film.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Enhanced thermoelectric performance in spark plasma textured bulk n-type BiTe{sub 2.7}Se{sub 0.3} and p-type Bi{sub 0.5}Sb{sub 1.5}Te{sub 3}

Bulk p and n-type bismuth tellurides were prepared using spark plasma texturization method. The texture development along the uniaxial load in the 001 direction is confirmed from both x-ray diffraction analysis and electron backscattering diffraction measurements. Interestingly, those textured samples outperform the samples prepared by conventional spark plasma sintering (SPS) leading to a reduced thermal conductivity in the ab-plane. The textured samples of n-type BiTe{sub 2.7}Se{sub 0.3} and p-type Bi{sub 0.5}Sb{sub 1.5}Te{sub 3} showed a 42% and 33% enhancement in figure of merit at room temperature, respectively, as compared to their SPS counterparts, opening the route for applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Micro-sphere layered targets efficiency in laser driven proton acceleration

Proton acceleration from the interaction of high contrast, 25 fs laser pulses at >10{sup 19} W/cm{sup 2} intensity with plastic foils covered with a single layer of regularly packed micro-spheres has been investigated experimentally. The proton cut-off energy has been measured as a function of the micro-sphere size and laser incidence angle for different substrate thickness, and for both P and S polarization. The presence of micro-spheres with a size comparable to the laser wavelength allows to increase the proton cut-off energy for both polarizations at small angles of incidence (10∘). For large angles of incidence, however, proton energy enhancement with respect to flat targets is absent. Analysis of electron trajectories in particle-in-cell simulations highlights the role of the surface geometry in the heating of electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Benzene analogues of (quasi-)planar M@B{sub n}H{sub n} compounds (M = V{sup −}, Cr, Mn{sup +}): A theoretical investigation

The stability of M@B{sub n}H{sub n} (M = V{sup −}, Cr, Mn{sup +}; n = 5–8) is investigated by density functional theory. For n = 6–8, the isomers possess (quasi-)planar local minima showed by geometry optimization at TPSSh/6-311+G{sup **} level. All the optimized structures are thermodynamics stable according to the large HOMO-LUMO gap, binding energy, vertical ionization potential, and vertical electron affinity analysis. The peripheral and central atomic radius fit each other best at n = 7 confirmed by the variation of the binding energy values. The availability of d atom orbitals in M for participation in the π-delocalized bonding with the peripheral ring leads to the aromaticity of the (quasi-)planar structures and makes them the benzene analogues. This work establishes firmly the metal-doped borane rings as a new type of aromatic molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Synthesis and characterization of some metal oxide nanocrystals by microwave irradiation

Copper oxide and cobalt oxide (CuO, Co3O4) nanocrystals (NCs) have been successfully prepared in a short time using microwave irradiation. The resulted powders of nanocrystals (NCs) were characterized by X-ray diffraction (XRD) and transmission electron microscopy (TEM). Thermogravimetric analysis (TGA) measurements are also studied. Fourier-transform infrared (FT-IR) and UV–visible absorption spectroscopy of both kind of nanoparticels are illustrated. Optical absorption analysis indicated the direct band gap for both kinds of nanocrystals.

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

Long-term stable water vapor permeation barrier properties of SiN/SiCN/SiN nanolaminated multilayers grown by plasma-enhanced chemical vapor deposition at extremely low pressures

We investigated the water vapor permeation barrier properties of 30-nm-thick SiN/SiCN/SiN nanolaminated multilayer structures grown by plasma enhanced chemical vapor deposition at 7 mTorr. The derived water vapor transmission rate was 1.12 × 10{sup −6} g/(m{sup 2} day) at 85 °C and 85% relative humidity, and this value was maintained up to 15 000 h of aging time. The X-ray diffraction patterns revealed that the nanolaminated film was composed of an amorphous phase. A mixed phase was observed upon performing high resolution transmission electron microscope analysis, which indicated that a thermodynamically stable structure was formed. It was revealed amorphous SiN/SiCN/SiN multilayer structures that are free from intermixed interface defects effectively block water vapor permeation into active layer.

36 MATERIALS SCIENCE↗
DOE OSTI2014

X-ray diagnostic developments in the perspective of DEMO

Soft X-ray diagnostics at present are not adequate for a burning plasma experiment, neither in term of hardware nor as diagnostic conception. Detectors have to be radiation tolerant, easily shielded, with low sensitivity to neutrons and gammas and with energy discrimination. Layout and viewing capability should be more flexible, thanks to the use also of optical devices, going toward a configuration intermediate between discrete tomography and pure imaging. The general conception of these diagnostics should therefore evolve in the direction of pattern recognition for a real time feedback. This work is focused on the diagnostic developments undertaken at the ENEA- Frascati X-ray Laboratory, following in particular three directions: gas detector for fast and advanced high density tomography, C-MOS solid state imaging detectors for slow control and X-ray polycapillary optics. GEM gas detectors in photon counting mode (noise free) were developed in the range 1-30 keV having high efficiency, high time resolution (up to microseconds), energy discrimination in bands and optical flexibility. Discrimination of X-rays, neutrons and gammas has been demonstrated, thanks to the combination of intrinsic gain and discrimination thresholds, at neutron fluxes (10{sup 7} n/s*cm{sup 2}) comparable with the expected ones at the ports of ITER. GEM detectors are also extremely flexible in the design, allowing optimization of the measurements and solutions for shielding or minimization of the effect of background radiation. Two solid state C-MOS imagers working in photon counting mode, one based on Si semiconductor (Medipix-2, range 5-30 keV) and the other one having a CdTe sensor (Pixirad, range 2-100 keV) have been characterized in laboratory. C-MOS imagers have features and performances thoroughly complementary to the GEM detector and, thanks to their higher pixel density, could be used as remote imaging detectors coupled to optics. X-ray polycapillary lenses have been therefore studied in the laboratory both as imaging optical device (full lens) or to define a line of sight (cylinder lens); the preliminary results are encouraging toward the goal of using these lenses to transport X-ray radiation far from the reactor. Reflective or diffractive X-ray optics can be also an option for tomography. A GEM detector has been installed at KSTAR and in the next future hopefully the other approaches will be tested there: once their feasibility will be demonstrated, the issue of the improvement of the radiation tolerance will be faced and the development of algorithms for data analysis as well.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Unique light-induced degradation in yellow-emitting K₂SiF₆:Mn²⁺ phosphor

Photo-induced luminescence intensity degradation in yellow-emitting K₂SiF₆:Mn²⁺ phosphor is studied using x-ray diffraction measurement, photoluminescence (PL) analysis, PL excitation (PLE) spectroscopy, PL decay analysis, and electron spin resonance (ESR) measurement. The yellow-emitting K₂SiF₆:Mn²⁺ phosphor exhibits remarkable degradation in the PL intensity under Xe lamp exposure. Coherent laser irradiation also induces degradation and its degree is in the order of He–Cd (λ = 325 nm) > Ar⁺ (488 nm) > He–Ne laser (632.8 nm). The degradation mechanism is proposed to be due to change in the valence state of manganese ions from Mn²⁺ to Mn³⁺ by the photooxidation (Mn²⁺ → Mn³⁺) or disproportionation reaction (2Mn²⁺ → Mn⁺ + Mn³⁺). The ESR measurement confirms the decreased Mn²⁺ spin density in the sample exposed with Xe lamp. The PLE spectrum suggests that the excitation of Mn³⁺ ions occurs through energy transfer upon absorption of exciting radiation by the Mn²⁺ ions. Thermal annealing of the degraded samples at ≥200 °C causes a blueshift in the PL emission band with an appearance of the Mn⁴⁺-related sharp red emission lines.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Maximum probability domains for the analysis of the microscopic structure of liquids

We introduce the concept of maximum probability domains (MPDs), developed in the context of the analysis of electronic densities, in the study of the microscopic spatial structures of liquids. The idea of locating a particle in a three dimensional region, by determining the domain where the probability of finding that, and only that, particle is maximum, gives an interesting characterization of the local structure of the liquid. The optimization procedure, required for the search of the domain of maximum probability, is carried out by the implementation of the level set method. Results for a couple of case studies are presented, to illustrate the structure of liquid water at ambient conditions and upon increasing pressure from the point of view of MPDs and to compare the information encoded in the solvation shells of sodium in water with, once again, that extracted from the MPDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Stratification of discharge in noble gases from the viewpoint of the discrete dynamics

Based on the analysis of electron phase trajectories in sinusoidal electric fields, a new point of view on discharge stratification is proposed. It is shown that the positive column can be considered as a spatial resonator in which electric fields with a fundamental period length L{sub S} or higher mode length q/p L{sub S} establish, where p and q are integers and p > q. The fundamental mode length L{sub S} is equivalent to the distance on which electrons gain energy equal to the lowest excitation threshold. This distance determines a length of the S-striation. Unlike kinetic theory, in the presented model resonance properties of the discharge column are not connected with elastic collision energy losses. A point map is used to obtain the resonance trajectories of electrons in the phase plane. Stable points for the positions of inelastic collisions in the resonance trajectories have been found at the positions of field maxima in the case of integer ratios p/q . For non-integer ratios p/q , multiple resonance trajectories arise according to a more complex stability criterion. From this point of view, S-, P-, and R-striations in noble gas discharges can be explained. Due to energy losses in elastic collisions, initial electron energy distribution functions converge to the resonance trajectories (the so-called “bunch effect”). The findings of the discrete model agree with results of kinetic theory and experiment. The new approach avoids difficulties of the kinetic theory in the case of exceptionally large relaxation lengths which can even exceed the positive column length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Niobium boride layers deposition on the surface AISI D2 steel by a duplex treatment

In this paper, we investigated the possibility of deposition of niobium boride layers on the surface of AISI D2 steel by a duplex treatment. At the first step of duplex treatment, boronizing was performed on AISI D2 steel samples at 1000{sup o}C for 2h and then pre-boronized samples niobized at 850°C, 900°C and 950°C using thermo-reactive deposition method for 1–4 h. The presence of the niobium boride layers such as NbB, NbB{sub 2} and Nb{sub 3}B{sub 4} and also iron boride phases such as FeB, Fe{sub 2}B were examined by X-ray diffraction analysis. Scanning electron microscope (SEM) and micro-hardness measurements were realized. Experimental studies showed that the depth of the coating layers increased with increasing temperature and times and also ranged from 0.42 µm to 2.43 µm, depending on treatment time and temperature. The hardness of the niobium boride layer was 2620±180 HV{sub 0.005}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Interpreting plasmonic response of epitaxial Ag/Si(100) island ensembles

Associating features in the experimentally measured optical response of epitaxial Ag islands grown on Si(100) with the localized surface plasmon resonances (LSPRs) hosted by the Ag islands is challenging due to the variation of the Si dielectric function over the energy range under consideration. However, it is possible to conclusively identify features in the experimental spectra with LSPR modes oscillating both parallel and perpendicular to the epitaxial interface by simulating the optical response. The Abeles matrix method is used to describe the composite layered system and the Ag islands are modeled using the thin island film model developed by Bedeaux and Vlieger. By incorporating island morphology parameters determined by quantitative analysis of electron micrographs, the simulation faithfully reproduces the main features of the experimental spectra. Individually zeroing the dipoles associated with the LSPR modes enables conclusive identification of their contribution to the optical response of the composite system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Microwave assisted synthesis, spectral, magnetic and bioevolution of few Mn (II)-amide complexes

The importance and versatility of amide group containing ligands have promoted the selection of this class of ligands and their complexes for the study. The present work describes the synthesis, spectral and biological investigations on the complexes of amides derived from heterocyclic amines with Mn (II) ions. Four ligands derived 2-aminopyridine and their complexes with Mn (II) have been synthesized. A method for the synthesis of complexes has been developed by the use of microwave irradiation which is in agreement to Green chemistry approach. The complexes have been characterized on the basis of elemental analysis, infrared, electronic, ESR spectra and magnetic susceptibility studies. The diffuse reflectance spectrum of the complexes show bands in the region 20,000 cm{sup −1} to 26,000 cm{sup −1} assignable to {sup 6}A{sub 1g} → {sup 4}T{sub 2g} and {sup 6}A{sub 1g} → {sup 4}E{sub 1g} transitions. These are also typical of tetrahedral environment around the manganese. The magnetic moment (5.80 BM) of the complex indicates high spin tetrahedral environment. The microwave method of synthesis of complexes have been found easier, convenient and ecofriendly. Antimicrobial activities of compounds were also carried out against bacteria and fungi. Further minimal inhibitory concentration (MIC) was also determined for each compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗