Search results for " chemical"
showing 10 items of 14084 documents
Positron Annihilation Lifetime Spectroscopy Insight on Free Volume Conversion of Nanostructured MgAl2O4 Ceramics
2021
H.K. and A.I.P. are grateful for the support from the COST Action CA17126. H.K. was also supported by the Ministry of Education and Science of Ukraine (project for young researchers No. 0119U100435). In addition, I.K. and H.K. were also supported by the National Research Foundation of Ukraine via project 2020.02/0217, while the research of A.I.P. was funded by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002. In addition, the research of A.I.P. has been supported by the Latvian-Ukrainian Grant LV-UA/2021/5. The Institute of Solid State Physics, University of Latvi…
Aqueous Corrosion of the GeSe4 Chalcogenide Glass: Surface Properties and Corrosion Mechanism
2009
International audience; The aqueous corrosion behavior of the GeSe4 glass composition has been studied over time under various conditions (temperature and pH). The evolution of the surface topography by atomic force microscopy and properties such as surface hardness and reduced modulus, as well as the optical transmission in the 1-16 μm window, have been measured as a function of time spent in the corrosive solution. It was found that even if the glass reacts at room temperature, its optical transparency was barely affected. Nevertheless, the durability of GeSe4 was found to be drastically affected by an increase of both temperature and pH. Furthermore, pure selenium nanoparticles were form…
Ultrasonic nebulization inductively coupled plasma optical emission spectrometry method for wine analysis
2020
Abstract A methodology was developed to determine mineral elements in wines using Inductively Coupled Plasma Optical Emission Spectrometry combined with ultrasonic nebulization. The concentration of 36 elements (Al, B, Ba, Bi, Ca, Cd, Ce, Co, Cr, Dy, Er, Eu, Fe, Gd, K, La, Lu, Mg, Mn, Mo, Na, Nd, Ni, Pb, Pr, Sb, Sc, Sm, Sr, Tb, Ti, Tm, V, Y, Yb, and Zn) was determined in 59 wine samples and used to distinguish between Brazilian and Spanish wines. The best conditions for the plasma were selected using a two-level factorial design: radiofrequency power 1500 W; plasma gas flow rate 15 L min−1; auxiliary 0.70 L min−1; and nebulizer 0.40 L min−1. An exploratory multivariate analysis by Principal…
Spark Plasma Sintering of Metallic Glasses
2019
Spark plasma sintering (SPS) of metallic glasses (MG) can be quite different from sintering crystalline metallic alloys. Indeed, MG behave differently with increasing temperature, as they encounter a glass transition and devitrification. Their shaping can thus be compared to what can be performed on thermoplastic polymers. SPS is a promising way to prepare bulk parts from amorphous powders, since it allows very fast heating and cooling rates. It gives an advantage to avoid or limit devitrification of the amorphous phase upon the thermal cycle. However, diffusion mechanisms, which generally control densification, are activated at temperatures that are not compatible with MG structural integr…
Production of dense nanostructured materials using FAPAS and SPS techniques
2011
International audience
High-Resolution Stimulated Raman Spectroscopy and Analysis of the ν1 Stretching Band of GeD4
2007
The high-resolution stimulated Raman spectrum of the ν1 band of GeD4 with natural isotopic abundance germanium has been recorded. It has been analyzed as part of the ν1/ν3 stretching dyad. The ν1 and ν3 band centers have been deduced for all the isotopologues. Copyright © 2006 John Wiley & Sons, Ltd.
Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule
2016
The potential energy curves of the low-lying electronic states correlating up to the limit K(4p) + Rb(5s) of KRb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/ XMCQDPT2 level of theory without and with spin–orbit coupling. The calculated parameters of the ground X 1 R + state are in the best agreement among all previously performed ab initio calculations for the KRb molecule. The calculated vibrational intervals of the ground electronic term of the 39 K 85 Rb molecule describe the experiment with the accuracy within ±1 cm ?1 . The calculated intensities of the 2 1 R + (v 0 = 3, J 0 = 26) ? X 1 R + (v 00 = 0...24, J 00 = 25, 27) transitions …
Carbonyl-functionalized quaterthiophenes: a study of the vibrational Raman and electronic absorption/emission properties guided by theoretical calcul…
2011
This work investigates the evolution of the molecular, vibrational, and optical properties within a family of carbonyl-functionalized quaterthiophenes: 5,5'''-diheptanoyl-2,2':5',2'':5'',2'''-quaterthiophene (1), 5,5'''-diperfluorohexylcarbonyl-2,2':5',2'':5'',2'''-quaterthiophene (2), and 2,7-[bis(5-perfluorohexylcarbonylthien-2-yl)]-4H-cyclopenta[2,1-b:3,4-b']-dithiophene-4-one (3). The analysis is performed by Raman and UV/Vis absorption/excitation/fluorescence spectroscopy in combination with density functional calculations. Theoretical calculations show that substitution with carbonyl groups and perfluorohexyl chains induces progressive quinoidization of the π-conjugated backbone in co…
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…
Structural, electronic and energetic effects in heterocyclic fluorene derivatives fused with a fulvene unit
2019
Abstract A set of 36 heterocyclic (B, N and O) fluorene (C) derivatives fused in nine ways with fulvene ring have been analyzed by means of different local aromaticity criteria. Molecular geometry of analyzed compounds were optimized at B3LYP/6-311++G(2d,2p) level of theory. The evaluation of the local aromaticity has been carried out through the use of the geometry-based harmonic oscillator model of aromaticity (HOMA) and the magnetism-based zz‐component of the nucleus independent chemical shifts calculated 1 A above the ring center (NICS1zz) indices as well as one aromaticity index derived from the Quantum Theory Atoms in Molecules (QTAIM), i.e. the para-delocalization index (PDI). Additi…