Search results for " Force"
showing 10 items of 2250 documents
Two-phase dielectric polar structures in 0.1NBT-0.6ST-0.3PT solid solutions
2018
Abstract In this work we address the peculiarities of the macroscopic responses in ternary 0.1Na0·5Bi0·5TiO3-0.6SrTiO3-0.3PbTiO3 (0.1NBT-0.6ST-0.3PT) solid solutions. These solid solutions exhibit a spontaneous first order relaxor to normal ferroelectric phase transition. The phase transition is accompanied by a broad dielectric relaxation which expands over 10 orders of magnitude in frequency just above the phase transition temperature. The temperature dependence of polarization shows that non-zero net polarization persists above the phase transition temperature. Below the phase transition temperature, it is not possible to describe the temperature dependence of polarization with a power l…
A Planar Generator for a Wave Energy Converter
2019
This article presents a permanent magnet planar translational generator which is able to exploit multiple modes of sea wave energy extraction. Linear electrical generators have recently been studied for the exploitation of sea wave energy, but, to the best of our knowledge, no synchronous planar translational generator has been proposed. In this article, to maximize the energy extraction, we have considered all the potential modes of motion due to wave excitation and included them within the mathematical model of the proposed system. The principle of operation of the generator can be summarized as follows: the moving part (translator) of the generator is driven from the sea waves and induce…
Effect of surface disorder on the domain structure of PLZT ceramics
2017
ABSTRACTPb1-xLax(Zr0.65Ti0.35)1-x/4O3 (PLZT x/65/35) ceramics were studied by Piezoresponse Force Microscopy in order to understand the origin of domain structure as a function of La content. We show that the domain topology is mainly determined by the composition and grain size. The characteristic correlation length decreases with increasing La content, being sensitive also to the synthesis method. The behavior of the correlation length is linked to the macroscopic properties, showing a strong increase of disorder with La doping. The roughness exponent for the domain wall in PLZT 9/65/35 is close to 2/3 indicating 1D character of domain walls in relaxors.
Theoretical investigation of the potential energy surface of the van der Waals complex CH4-N-2
2009
International audience; The interaction potential energy surface of the van der Waals CH4-N-2 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account for all the calculations. The most stable configurations of the complex were found. Binding energies were calculated in the CBS limit with accounting for the molecular deformations. The harmonic and anharmonic fundamental vibrational frequencies and rotational constants for the ground and first excited vibrational sta…
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…
Adaptive Finite Temperature String Method in Collective Variables.
2017
Here we present a modified version of the on-the-fly string method for the localization of the minimum free energy path in a space of arbitrary collective variables. In the proposed approach the shape of the biasing potential is controlled by only two force constants, defining the width of the potential along the string and orthogonal to it. The force constants and the distribution of the string nodes are optimized during the simulation, improving the convergence. The optimized parameters can be used for umbrella sampling with a path CV along the converged string as the reaction coordinate. We test the new method with three fundamentally different processes: chloride attack to chloromethane…
Pressure‐induced widths and shifts for the ν3 band of methane
1994
International audience; Widths and shifts of methane lines perturbed by nitrogen are calculated using a complex-valued implementation of Robert-Bonamy (RB) theory. The static intermolecular potential is described as a sum of electrostatic forces and Lennard-Jones (6-12) atom-atom terms, using literature values for all physical parameters. Vibrational dependence of the isotropic potential is obtained from the polarizability of methane assuming a dispersion interaction. The repulsive part of the Lennard-Jones accounts for the greatest part of widths, while dispersion interactions are largely responsible for shifts. Although the average error between calculated and observed linewidths (up to J…
The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations
2020
AbstractThe crystal and molecular structures of 3-(N-methylamino)-2-nitropyridine, 5-(N-methylamino)-2-nitropyridine and 2-(N-methylamino)-5-nitropyridine have been characterized by X-ray diffraction. To perform conformational analysis, the geometries of the compounds as well as their conformers and rotamers were optimized at the B3LYP/6-311++G(3df,3pd) level. The resulting data were used to analyze the π-electron delocalization effect in relation to the methylamino group rotation in ortho-, meta- and para-substitution positions. Quantitative aromaticity indices were calculated based on which we estimated the electronic structures of the analyzed compounds. The substituent effect of the met…
Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations
2010
Abstract In this article we present a detailed structural investigation for five homoisoflavonoids, molecules important from the pharmacological point of view. For studying the electron distribution as well as its influence on the physicochemical properties, NMR spectroscopy, X-ray diffraction, and theoretical calculations have been used. Nuclear magnetic shieldings obtained by using DFT calculations for optimized molecular geometries are correlated with the experimentally determined chemical shifts. The theoretical data are well in agreement with the experimental values. The single crystal X-ray structures of homoisoflavonoid derivatives 1, 3, and 4 have been solved. The molecular geometri…
A green and efficient method for the synthesis of homodimeric (β-dicarbonyl) arylmethanes and dihydropyridine from dimedone in water
2018
A direct method has been developed for the synthesis of the dihydropyridine ring system by means of Michael reaction. The reaction of dimedone with 1 .0 equiv. of amines in water provides intermediate product, which allowed dihydropyridine derivatives by intramolecular cyclization in various yields. Of particular interest is the use of the water as solvent of reaction and in absence of catalyst. Also these operating conditions protect the environment and economic points of view.Keywords: aqueous synthesis; bioactivity; dihydropyridine; dimedone; green method; selective conditions