• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3211-3217
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• 2013

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of three D-${\pi}$-A-type organic dyes (C1-1, D5 and TH208) containing identical ${\pi}$-spacers and electron acceptors, but different aromatic amine electron-donating groups (tetrahydroquinoline, triphenylamine and phenothiazine). The coplanar geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating ability of tetrahydroquinoline is stronger than those of triphenylamine and phenothiazine. The computed orbital energy levels of these dyes confirm that the electrons could be injected from the excited dyes to the semiconductor conduction band and the oxidized dyes could be reduced effectively by electrolyte. The TD-DFT results show that the CAM-B3LYP/6-31+G(d, p) is suitable for calculating the absorption spectra. The first absorption band for these dyes is assigned to the HOMO${\rightarrow}$LUMO and HOMO-1${\rightarrow}$LUMO transitions.

• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1055-1060
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• 2013

The adsorption structures of threonine on the Ge(100) surface were investigated using core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. CLPES measurements were performed to identify the experimentally preferred adsorption structure. The preferred structure indicated the relative reactivities of the carboxyl and hydroxymethyl groups as electron donors to the Ge(100) surface during adsorption. The core-level C 1s, N 1s, and O 1s CLPES spectra indicated that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction. Three among six possible adsorption structures were identified as energetically favorable using DFT calculation methods that considered the inter- and intra-bonding configurations upon adsorption onto the Ge(100) surface. These structures were O-H dissociated N dative inter bonding, O-H dissociated N dative intra bonding, O-H dissociation bonding. One of the adsorption structures: O-H dissociated N dative inter bonding was predicted to be stable in light of the transition state energies. We thus confirmed that the most favorable adsorption structure is the O-H dissociated N dative-inter bonding structure using CLPES and DFT calculation.

• The Transactions of the Korean Institute of Electrical Engineers P
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• v.57 no.2
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• pp.91-95
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• 2008

The large AC generator fault may lead to large impacts or perturbations in power system. The generator protection control systems in Korea have been imported and operated through a turn-key from overseas entirely. Therefore a study of the generator protection field has in urgent need for a stable operation of the imported goods. In present, the algorithm using the current ratio differential relaying based DFT for stator winding protection or a fault detection had been applied that of internal fault protection of a generator. the DFT used for the analysis of transient state signal conventionally had defects losing a time information in the course of transforming a target signal to frequency domain. In this paper, the discrete wavelet transform (DWT) was applied a fault detection of the generator being superior to a transient state signal analysis and being easy to real time realization. The fault signals after executing a terminal fault modeling collect using a MATLAB package, and calculate the wavelet coefficients through the process of a muiti-level decomposition (MLD). The proposed algorithm for a fault detection using the Daubechies WT (wavelet transform) was executed with a C language and the commend line function for the real time realization after analyzing MATLAB's graphical interface. The advanced technique had improved faster a speed of fault discrimination than a conventional DFR based on DFT.

• The Transactions of the Korean Institute of Power Electronics
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• v.15 no.3
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• pp.179-187
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• 2010

This paper proposes a new anti-islanding method for single-phase grid-connected photovoltaic (PV) systems using Goertzel algorithm. The proposed scheme is based on inducing increases or decreases of frequencies of load voltage and current that is in the form of existences or periodical variations of the reactive power components. The frequency detection is needed to apply this power variation method to the grid-connected power converter. The proposed method is able to get a fast detection for anti-islanding without the effect of harmonics and noises. The simulation and experiment results validate the effectiveness of the proposed method.

• Journal of the Semiconductor & Display Technology
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• v.7 no.2
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• pp.45-48
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• 2008

An epitaxial $\beta-FeSi_2$ structure on Si (001) substrate was calculated by using density functional theory (DFT). Unit cell of orthorhombic $\beta-FeSi_2$ and $\sqrt{2}\times\sqrt{2}\times2$ supercell were calculated to find the energetically favorable structures first. The $\chi$- and y-direction axes of $\beta-FeSi_2$ were changed into y- and z-direction axes to match its structure with that of Si, to minimize the lattice mismatch between $\beta-FeSi_2$ and Si. Distance between the Si (001) surface and the $\beta-FeSi_2$ surface was varied to find an optimum distance between them, resulting in 0.825 $\AA$.

• The Transactions of the Korean Institute of Electrical Engineers A
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• v.55 no.7
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• pp.265-272
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• 2006

This paper describes a method of parameter estimation of time series data using discrete Fourier transform(DFT). DFT have been mainly used to precisely and rapidly obtain the frequency of a signal. In a dynamic system, a real part of a mode used to learn damping characteristics is a more important factor than the frequency of the mode. The parameter estimation method of this paper can directly estimate modes and parameters, indicating the characteristics of a dynamic system, on the basis of the Fourier transform of the time series data. Real part of a mode estimates by subtracting a frequency of the Fourier spectrum corresponding to 0.707 of a magnitude of the peak spectrum from a peak frequency, or subtracting a frequency of the power spectrum corresponding to 0.5 of the peak power spectrum from a peak frequency, or comparing the Fourier(power) spectrum ratio. Also, the residue and phase of time signal calculate by simple equation with the real part of the mode and the power spectrum that have been calculated. Accordingly, the proposed algorithm is advantageous in that it can estimate parameters of the system through a single DFT without repeatedly calculating a DFT, thus shortening the time required to estimate the parameters.

• Bulletin of the Korean Chemical Society
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• v.21 no.5
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• pp.510-514
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• 2000

Molecular hydrogen dimer, ($H_2)_2$ is a weakly bound van der Waals complex. The configuration of two hydrogen molecules and the potential well structure of the dimer have been the subjects of various studies among chemists and astrophysicists. In this study, we used DFT, MCG2, and MCG3 methods to determine the structure and energy of the molecular hydrogen dimer. We compared the results with previously reported ab initio method results. The ab initio results were also recalculated for comparison. All optimized geometries obtained from the MP2 and DFT methods are T-shaped. The H-H bond lengths for the dimer are almost the same as those of monomer. The center-to-center distance depeds on the levels of theory and the size of the basis sets. The bond lengths of the $H_2$ molecule from the MCG2 and MCG3 methods are shown to be in excellent agreement with the experimental value. The geometry of optimized dimer is T-shaped, and the well depths for the dimerization potential are very small, being 23 $cm-^1$ and 27 $cm-^1$ at the MCG2 and MCG3 levels, respectively. In general the MP2 level of theory predicts stronger van der Waals than the DFT, and agrees better with the MCG2 and MCG3 theories.

• Journal of the Korean Chemical Society
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• v.65 no.2
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• pp.113-120
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• 2021

New phenylthiophenechalcones,1-(biphenyl-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (3a) and 3-(5-phenylthiophen-2-yl)-1-(4-(piperidin-1-yl) phenyl) prop-2-en-1-one (3b) were synthesized, next, their treatment with thiosemicarbazide in ethanol afforded their pyrazoline derivatives (4a) and (4b), respectively. The molecular structures of the synthesized compounds were confirmed via elemental analysis, FT-IR, 1H, 13C NMR and mass spectroscopy. The geometrical elucidation of four suggested conformers has been studied for these compounds. DFT calculations have been performed to study the stability and the structural parameters of the predicted conformers and revealed that orientation of the biphenyl and the phenylthiophene moieties affect the stability of the estimated conformers of the synthesized chalcones and pyrazoline. Moreover, two reaction mechanisms have been proposed to illustrate the reaction products and the DFT calculations have been used to confirm the reaction mechanism of the pyrazoline compounds.

• Corrosion Science and Technology
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• v.21 no.1
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• pp.32-40
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• 2022

The o-Vanillin - Glutamine Schiff base [2-Hydroxy-3-Methoxy BenzylidineCarbomyl) -2-Butanoic Acid] was examined for low carbon steel corrosion inhibition in acid media. Weight loss studies were carried out at three different temperatures to determine the inhibition efficiency (IE). Electrochemical impedance spectroscopy revealed that the charge transfer resistance controlled the corrosion reaction and Tafel polarization indicated that the Schiff base acts as mixed mode of inhibitor. SEM images were recorded for the surface morphology of the low carbon steel surface. DFT studies revealed corrosion control mechanisms using quantum chemical parameters such as E_HOMO, E_LUMO, energy gap (∆E), chemical Hardness (η), chemical Softness (σ), Electronegativity (χ), and the fraction of electron transferred (∆N), which is calculated using Gaussian software 09. The gas-phase geometry was fully optimized in the Density Functional Theory (DFT/B3LYP-6-31G (d)).The DFT results are in good agreement with the experimental results. All the results proved that the Schiff Base (2-Hydroxy-3-Metoxy BenzylidineCarbomyl) -2-Butanoic is a suitable alternative for corrosion inhibition of low carbon steel in acid media.

• Nuclear Engineering and Technology
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• v.54 no.12
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• pp.4560-4570
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• 2022

Dynamic fault tree (DFT) and its related research methods have received extensive attention in safety analysis and reliability engineering. DFT can perform reliability modelling for systems with sequential correlation, resource sharing, and cold and hot spare parts. A technical modelling method of DFT is proposed for modelling ship collision accidents and loss-of-coolant accidents (LOCAs). Qualitative and quantitative analyses of DFT were carried out using the cutting sequence (CS)/extended cutting sequence (ECS) method. The results show nine types of dynamic fault failure modes in ship collision accidents, describing the fault propagation process of a dynamic system and reflect the dynamic changes of the entire accident system. The probability of a ship collision accident is 2.378 × 10^-9 by using CS. This failure mode cannot be expressed by a combination of basic events within the same event frame after an LOCA occurs in a marine nuclear reactor because the system contains warm spare parts. Therefore, the probability of losing reactor control was calculated as 8.125 × 10^-6 using the ECS. Compared with CS, ECS is more efficient considering expression and processing capabilities, and has a significant advantage considering cost.