Search results for: Setareh Shekarsaraei

2 A Computational Study of N–H…O Hydrogen Bonding to Investigate Cooperative Effects

Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

Abstract:

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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1 Identification of Transformer Core Vibrations and the Effect of Third Harmonic in the Electricity Grid

Authors: Setareh Gorji Ghalamestani, Lieven Vandevelde, Jan Melkebeek

Abstract:

In this work, an experimental technique is applied for the measurements of the vibrations and deformation of a test transformer core. Since the grid voltage contains some higher harmonics, in addition to a purely sinusoidal magnetisation of the core the presence of third harmonic is also studied. The vibrations of the transformer core for points as well as the surface scan of the leg show more deformation in the corners of the leg than the middle of the leg. The influence of the higher harmonic of the magnetisation on the core deformation is also more significant in the corners of the leg. The core deformation shape under a sinusoidal magnetisation with a higher harmonic is more wavy and fluctuating than that under a purely sinusoidal magnetisation.

Keywords: Vibrations and noise, transformer, vibration measurements, laser vibrometer, higher harmonic.

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