Search results for "NDI"
showing 10 items of 20275 documents
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Molecular association of cryptand 221D in NaCl-water solutions. A small-angle neutron scattering study
1993
Molecules of 5-Decyl-4,7,13,16,21-pentaoxa-1,10-diaza-bicyclo-[8.8.5.]tricosan (221D) and its sodium complex, with both a hydrophobic and a hydrophilic portion, are expected to form aggregates in water solutions. This was confirmed by surface tension measurements. The aggregation behaviour was studied by small-angle neutron scattering at two different [NaCl]/[221D] molar ratios, such as to obtain, in one case, aggregates entirely made up of ionic monomers, and in the other, mixed micelles constituted by both ionic and non-ionic units. The variation of the aggregation number and number of aggregates indicated that, in the former case, smaller micelles were formed, as a consequence of repulsi…
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
A General Mathematical Formulation for the Determination of Differential Leakage Factors in Electrical Machines with Symmetrical and Asymmetrical Ful…
2018
This paper presents a simple and general mathematical formulation for the determination of the differential leakage factor for both symmetrical and asymmetrical full and dead-coil windings of electrical machines. The method can be applied to all multiphase windings and considers Gorges polygons in conjunction with masses geometry in order to find an easy and affordable way to compute the differential leakage factor, avoiding the adoption of traditional methods that refer to the Ossanna's infinite series, which has to be obviously truncated under the bound of a predetermined accuracy. Moreover, the method described in this paper allows the easy determination of both the minimum and maximum v…
Determination of differential leakage factors in electrical machines with non-symmetrical full and dead-coil windings
2017
In this paper Gorges polygons are used in conjunction with masses geometry to find an easy and affordable way to compute the differential leakage factor of non symmetrical full and dead coil winding. By following the traditional way, the use of the Ossanna's infinite series which has to be obviously truncated under the bound of a predetermined accuracy is mandatory. In the presented method no infinite series is instead required. An example is then shown and discussed to demonstrate practically the effectiveness of the proposed method.
Determining the deformation and resulting coupling efficiency degradation of ultrastable fiber-coupled optical benches under load.
2020
Fiber-coupled optical benches are an integral part of many laser systems. The base of such an optical bench is usually a slab of solid material, onto which optical components are fixed. In many environments, the ability to retain high fiber coupling efficiency under mechanical loads is essential. In this article, we study the fiber-to-fiber coupling efficiency under the application of static mechanical loads experimentally and theoretically: We constructed a simple three-point bending setup to interferometrically measure the deformation of an optical bench under load. Using the same setup, we further recorded the resulting coupling efficiency variations. The examined optical benches are bas…
Superparamagnetic recoverable flowerlike Fe3O4@Bi2O3 core–shell with g-C3N4 sheet nanocomposite: synthesis, characterization, mechanism and kinetic s…
2019
In the present research study, a simple method was developed for the synthesis of three-dimensional flowerlike Fe3O4@Bi2O3 core–shell with g-C3N4 sheet nanocomposites. The X-ray diffraction, Fourier transform infrared spectroscopy, scanning electronic microscopy, transmission electron microscope, vibrating sample magnetometer, dynamic laser scattering analyzer and UV–Vis diffuse reflection spectroscopy were employed for the characterization of structure, purity and morphology of the resultant samples. The degradation of indigo carmine as a model of organic dye pollutant is applied for photo-catalytic activity. The parameters which are affecting the efficiency of various parameters, such as;…
Bandgap behavior and singularity of the domain-induced light scattering through the pressure-induced ferroelectric transition in relaxor ferroelectri…
2018
[EN] In this letter, we have investigated the electronic structure of A(x)Ba(1-x)Nb(2)O(6) relaxor ferroelectrics on the basis of optical absorption spectroscopy in unpoled single crystals with A = Sr and Ca under high pressure. The direct character of the fundamental transition could be established by fitting Urbach's rule to the photon energy dependence of the absorption edge yielding bandgaps of 3.44(1) eV and 3.57(1) eV for A = Sr and Ca, respectively. The light scattering by ferroelectric domains in the pre-edge spectral range has been studied as a function of composition and pressure. After confirming with x-ray diffraction the occurrence of the previously observed ferroelectric to pa…
An exact method for the determination of differential leakage factors in electrical machines with non-symmetrical windings
2016
An exact and simple method for the determination of differential leakage factors in polyphase ac electrical machines with non-symmetrical windings is presented in this paper. The method relies on the properties of Gorges polygons that are used to transform an infinite series expressing the differential leakage factor into a finite sum in order to significantly simplify the calculations. Some examples are shown and discussed in order to practically demonstrate the effectiveness of the proposed method.
Stability of melt flow during magnetic sonication in a floating zone configuration
2018
Combined static and alternating magnetic fields are shown to create an oscillating pressure that can cause cavitation in molten metals. A time-averaged flow is also excited, consisting of two tori squeezed to thin boundary layers. Flow instability develops as a standing wave between these tori.