Search results for "LIC"
showing 10 items of 51177 documents
Luminescence characteristics of magnesium aluminate spinel crystals of different stoichiometry
2019
We are grateful to Drs E. Vasil’chenko and A. Maaroos for the help with experiments and useful discussions. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. In addition, the research leading to these results has received funding from the Estonian Research Council Institutional Research Funding IUT02-26.
Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect
2017
To search for half-metallic materials for spintronic applications, instead of using an expensive trial-and-error experimental scheme, it is more efficient to use first-principles calculations to design materials first, and then grow them. In particular, using a priori information of the structural stability and the effect of the spin–orbit interaction (SOI) enables experimentalists to focus on favorable properties that make growing half-metals easier. We suggest that using acoustic phonon spectra is the best way to address the stability of promising half-metallic materials. Additionally, by carrying out accurate first-principles calculations, we propose two criteria for neglecting the SOI s…
Space‐vector state dynamic model of SynRM considering self‐ and cross‐saturation and related parameter identification
2020
This study proposes a state formulation of the space-vector dynamic model of the Synchronous Reluctance Motor (SynRM) considering both saturation and cross-saturation effects. The proposed model adopts the stator currents as state variables and has been theoretically developed in both the rotor and stator reference frames. The proposed magnetic model is based on a flux versus current approach and relies on the knowledge of 11 parameters. Starting from the definition of a suitable co-energy variation function, new flux versus current functions have been initially developed, based on the hyperbolic functions and, consequently, the static and dynamic inductance versus current functions have be…
Addressing Manufacturing Challenges with Cost-Efficient Fault Tolerant Routing
2010
The high-performance computing domain is enriching with the inclusion of Networks-on-chip (NoCs) as a key component of many-core (CMPs or MPSoCs) architectures. NoCs face the communication scalability challenge while meeting tight power, area and latency constraints. Designers must address new challenges that were not present before. Defective components, the enhancement of application-level parallelism or power-aware techniques may break topology regularity, thus, efficient routing becomes a challenge.In this paper, uLBDR (Universal Logic-Based Distributed Routing) is proposed as an efficient logic-based mechanism that adapts to any irregular topology derived from 2D meshes, being an alter…
Thermal oxidation of the intermetallic phases Al 8 Mo 3 and AlMo 3
2017
Abstract The thermal oxidation reactions of the intermetallic phases Al8Mo3 and AlMo3 were investigated and analyzed by ex-situ powder-x-ray diffraction (XRD), difference thermal analysis (DTA), thermogravimetry (TGA), and infrared spectroscopy (IR). The initial oxidation reactions in air were found to yield Al2O3 and AlMo3 in the case of Al8Mo3 (Tonset =725 °C), and MoO3 as well as Al8−xMo3 (Tonset =435 °C) for the pure intermetallic phase AlMo3, respectively. Thus, both intermetallic phases are coexisting in an equilibrium within a temperature range of 300 °C under oxidizing conditions. The formation of β-Al2(MoO4)3 followed the second oxidizing process of the respective minority componen…
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…
On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.
2015
The dissociative electron-attachment (DEA) phenomena at the N1-H and N3-H bonds observed experimentally at low energies (<3 eV) in uracil are studied with the CASSCF/CASPT2 methodology. Two valence-bound π(-) and two dissociative σ(-) states of the uracil anionic species, together with the ground state of the neutral molecule, are proven to contribute to the shapes appearing in the experimental DEA cross sections. Conical intersections (CI) between the π(-) and σ(-) are established as the structures which activate the DEA processes. The N1-H and N3-H DEA mechanisms in uracil are described, and experimental observations are interpreted on the basis of two factors: (1) the relative energy of …
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.
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016
International audience; A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent 1 relaxation of both the MM induced dipoles and the QM electronic density is used for ground state energies and extended to electronic excitations in the framework of Time-Dependent Density Functional Theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET30 scale is presented. Th…