Search results for "BST"
showing 10 items of 10311 documents
Refractive index controlled by film morphology and free carrier density in undoped ZnO through sol-pH variation
2018
Abstract Zinc oxide thin films, prepared by the sol-gel process, were deposited on glass substrate using spin coating technique. The sol-pH effect on the optical parameters was studied for alkaline sol. The surface roughness was investigated by atomic force microscopy (AFM) and varied from 20 to 40 nm. The optical transmission measurements were carried out to evaluate the behavior of the extinction coefficient and the refractive index. An exponential decay of the refractive index ‘n’ as a function of wavelength was observed. The refractive index increases slightly when the pH increases to pH = 9.5 where it reaches its maximum. Beyond this value, it decreases sharply. This behavior has been …
Determination of elastoplastic properties of TiO2 thin films deposited on dual phase stainless steel using nanoindentation tests
2010
International audience; In recent years, the extraction of mechanical behaviour of thin films by nanoindentation using sharp indenter geometry has been extensively studied. This work investigates the mechanical properties of TiO2 thin film (1 µm thickness) deposited by spin coating on dual phase Duplex stainless steel and glass substrates. Experiments are carried out with different sharp triangular pyramids (a Cube corner and a Berkovich indenter) using a commercial Nano Indenter® XP apparatus. The substrate effect has been counteracted and an inverse method proposed in literature for bulk material has been adapted to assess the elastoplastic parameters of the tested thin film directly from…
Simulation of IQE tuning of individual cells for DC-balancing multijunction tandem cells
2016
In the present work, the performance of stacks of cells connected in series is examined at different levels of internal quantum efficiency (IQE). Incident photons, generated by employing the ASTM G173-03 data set, are accounted for individually as they interact with the stack of cells. The efficiencies of the devices studied are dependent upon the DC balance throughout the stack of cells. It is demonstrated that reducing the internal quantum efficiency of upper cells can lead to a better DC balance and thereby higher efficiency.
Experimental investigation of the effect of moisture on the acoustic properties of lightweight substrates used in green envelopes
2021
International audience; Substrates are used in green walls and roofs to supply air and water to the roots of the growing plants. These substrates are porous with micropores which store water and macropores which facilitate drainage and air entry. Effect of moisture on acoustic absorption is studied for two lightweight substrates: coir dust and perlite. Measurement of dry and moistened substrates are conducted to evaluate their effective speed of sound, attenuation, characteristic impedance, compressibility and density between 100 Hz and 1000 Hz using an impedance tube and the three microphone-two load method. Effect of moisture on these quantities is found to depend strongly upon the intera…
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
2011
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good…
Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion
2021
Abstract The nitration reaction of benzonitrile with nitronium cation, NO2+, has been studied within the Molecular Electron Density Theory at the MN15-L/aug-cc-pVTZ level of theory. For this electrophilic aromatic substitution (EAS) reaction, three regioisomeric reaction paths have been studied. Quasi-RRHO approximation was applied to consider the vibrational contribution to entropy and correct the Gibbs free energy profile of the reaction in the solvent phase. Benzonitrile is less nucleophilically activated than benzene due to the presence of the electron-withdrawing CN group the meta position is the more favorable reaction path of this EAS reaction. The analysis of ELF and AIM demonstrate…
Unexpected Substituent Effects in the Iso-Heterocyclic Boulton-Katritzky Rearrangement of 3-Aroylamino-5-methyl-1,2,4-oxadiazoles: A Mechanistic Stud…
2019
The kinetics of the iso-heterocyclic mononuclear rearrangement of some 3-aroylamino-5-methyl-1,2,4-ozadiazoles was carefully examined under largely variable acidic or alkaline conditions. This reaction may proceed via two different mechanistic pathways (an uncatalyzed and a base-catalyzed one), as accounted for also by the evaluation of the relevant activation parameters. Substituent effects, as quantified by means of the Hammett’s equation, appear relatively modest; however, they reveal some interesting anomalies, which enabled us to draw a very precise picture of the intimate reaction course.
Introducing Memory in Coarse-Grained Molecular Simulations
2021
[Image: see text] Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in the development of systematic CG models in soft matter simulation. Starting from the seminal idea of simple time-scale mapping, there have been many efforts over the years toward establishing a meticulous connection between the CG and fine-grained (FG) dynamics based on fundamental statistical mechanics approaches. One of the most successful attempts in this context has been the development of CG models based on the Mori–Zwanzig (MZ) theory, where the resulting equation of motion has the form of a generalized Langevin equation (GLE) and closely preserves the underlying FG dynamics. In…
Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding.
2019
A novel spherical truncation method, based on fuzzy membership functions, is introduced to truncate interatomic (or interaminoacid) relations according to smoothing values computed from fuzzy membership degrees. In this method, the molecules are circumscribed into a sphere, so that the geometric centers of the molecules are the centers of the spheres. The fuzzy membership degree of each atom (or aminoacid) is computed from its distance with respect to the geometric center of the molecule, by using a fuzzy membership function. So, the smoothing value to be applied in the truncation of a relation (or interaction) is computed by averaging the fuzzy membership degrees of the atoms (or aminoacid…
Catalytic epoxidation using dioxidomolybdenum(VI) complexes with tridentate aminoalcohol phenol ligands
2019
Reaction of the tridentate aminoalcohol phenol ligands 2,4-di-tert-butyl-6-(((2 hydroxyethyl)(methyl)amino)methyl)phenol (H2L1) and 2,4-di-tert-butyl-6-(((1-hydroxybutan-2-yl)amino)methyl)phenol (H2L2) with [MoO2(acac)2] in methanol solutions resulted in the formation of [MoO2(L1)(MeOH)] (1) and [MoO2(L2)(MeOH)] (3), respectively. In contrast, the analogous reactions in acetonitrile afforded the dinuclear complexes [Mo2O2(μ-O)2(L1)2] (2) and [Mo2O2(μ-O)2(L2)2] (4). The corresponding reactions with the potentially tetradentate ligand 3-((3,5-di-tert-butyl-2-hydroxybenzyl)(methyl)amino)propane-1,2-diol (H3L3) led to the formation of the mononuclear complex [MoO2(L3)(MeOH)] (5) in methanol whi…