• Korean Journal of Mineralogy and Petrology
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• v.34 no.2
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• pp.121-131
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• 2021

Magnesium (Mg) present in carbonate minerals as impurities has been used as a geochemical proxy to infer the environmental conditions where the minerals precipitated. The reliability of Mg geochemical proxies requires fundamental understanding of Mg incorporation into minerals based on accurate speciation of Mg ²⁺ in the crystal structure, which is determined mainly by application of X-ray absorption spectroscopy (XAS). However, high uncertainties are involved in interpreting the XAS spectra of minerals containing trace amount of Mg ²⁺. Because density function theory (DFT) can predict an XAS spectrum for a crystal structure, DFT calculations can reduce the uncertainties in the interpretation of the XAS spectrum. In this study, we calculated ab initio Mg K-edge absorption spectra of Mg silicates and (hydr)oxides based on DFT and analyzed the correlation between the calculated spectra and Mg structural parameters. Our ab initio Mg K-edge absorption spectra well reproduced the key features of the experimental spectra. The absorption-edge positions of the calculated spectra showed the weak positive correlation with the average Mg-O bond distance or Mg effective coordination number. The current study shows that DFT-based core-level spectroscopy method is a powerful tool in providing standard Mg K-edge spectra of diverse Mg minerals and determining the Mg chemical species within carbonate minerals.

• The Research Journal of the Costume Culture
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• v.17 no.5
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• pp.819-833
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• 2009

The current research focused on exploration of a well known Korean fashion and clothing industry cluster, Dongdaemun Fashion Town(DFT). Many clothing and fashion wholesalers in DFT with various business formats are trying to obtain competitive advantages. For the empirical study, a questionnaire was developed. Items measuring descriptive statistics for each business and contractor selection criteria were included in the survey. 161 data from Employees of various wholesalers of DFT were used for statistical analysis. Majority of DFT customers were buyers of Internet shopping malls and street retail shops. 64% of them used domestic contractors for sourcing products. Most of them managed less than three contractors. Contractor selection criteria were factorized as flexibility, production ability, stability, fame and location. Wholesalers were segmented into three groups: product oriented, flexibility oriented and stability oriented groups. Group differences in terms of business practices were assessed and strategic implications were included.

• Journal of The Korean Association of Information Education
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• v.15 no.3
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• pp.517-524
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• 2011

This paper presents a fast blind deconvolution method that produces a deblurring result from a single image in only a few seconds. The high speed of our method is enabled by considering the Discrete Fourier Transform (DFT), and its relation to filtering and convolution, and fast computation of Moore-Penrose inverse matrix. How can we predict the behavior of an arbitrary filter, or even more to the point design a filter to achieve certain specifications. The idea is to study the frequency response of the filter. This concept leads to an useful convolution formula. A Matlab implementation of our method usually takes less than one minute to deblur an image of moderate size, while the deblurring quality is comparable.

• Bulletin of the Korean Chemical Society
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• v.32 no.2
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• pp.673-680
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• 2011

The compound 3-(2-Mercaptopyridine)phthalonitrile has been synthesized and characterized by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and polarizable continuum model. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and good agreement with the TD-DFT method and the experimental determination was found. The predicted nonlinear optical properties of the title compound are much greater than those of urea. Besides, molecular electrostatic potential of the title compound were investigated by theoretical calculations. The thermodynamic properties of the compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.193-193
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• 2013

Perfluorocarbons (PFCs) have been suggested as possible replacements for $SF_6$ and the fluorocarbons used in and emitted during technological plasma treatments because PFCs have significantly low greenhouse warming potentials. Of many PFCs, c-$C_4F_8$ and 2-$C_4F_8$ attract special attention because of their high CF2 radicallevels in commercial plasma treatments. Accordingly, several experimental and theoretical studies of these $C_4F_8$ species have been conducted, although only the geometries at their stationary states and their adiabatic electron affinities (EAs) have been determined. However, this information is not sufficient for a deep understanding of all the possible fates and roles of $C_4F_8$ species and their fragments in plasma phases. Although the performance and reliability ofeach DFT functional have been examined carefully by the development team of each functional form with respect to the training and test data sets of well-known molecular systems, no PFC was included in the data sets. So a careful additional assessment of the reliability of DFT functionals for the study of PFC systems is highly required. In order to find a DFT method appropriate to PFCs, the geometry, energy, and chemical reaction properties of $C_4F_8$ were calculated and compared with reference data.

• Journal of the Korean Chemical Society
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• v.55 no.1
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• pp.7-13
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• 2011

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1998-2004
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• 2012

We carried out DFT calculations for monohydrated sulfuric and phosphoric acids. We are interested in clusters which differ in orientation of hydrogen atoms only. Such molecular complexes are close in energy, since they lie in the vicinity of the global minimum energy structure on the flat potential energy surface. For monohydrated sulfuric acid we identified four different isomers. The monohydrated phosphoric acid forms five different conformers. These systems are difficult to study from the theoretical point of view, since binding energy differences in several cases are very small. For each structure, we calculated harmonic vibrational frequencies to be sure that if the optimized structures are at the local or global minima on the potential energy surface. The analysis of calculated -OH vibrational frequencies is useful in interpretation of infrared photodissociation spectroscopy experiments. We employed four different DFT functionals in our calculations. For each structure, we calculated binding energies, thermodynamic properties, and harmonic vibrational frequencies. Our analysis clearly shows that DFT approach is suitable for studying monohydrated inorganic acids with different hydrogen atom orientations. We carried out MP2 calculations with aug-cc-pVDZ basis set for both monohydrated acids. MP2 results serve as a benchmark for DFT calculations.

• Bulletin of the Korean Chemical Society
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• v.30 no.1
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• pp.67-76
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• 2009

The development of a variety of methods like AM1, PM3, PM5 and DFT now allows the calculation of atomic and molecular properties with high precision as well as the treatment of large molecules with predictive power. In this paper, these methods have been used to calculate a number of quantum chemical descriptors (like Klopman atomic softness in terms of $E_n^{\ddag}\;and\;E_m^{\ddag}$, chemical hardness, global softness, electronegativity, chemical potential, electrophilicity index, heat of formation, total energy etc.) for 75 alkanes to predict their boiling point values. The 3D modeling, geometry optimization and semiempirical & DFT calculations of all the alkanes have been made with the help of CAChe software. The calculated quantum chemical descriptors have been correlated with observed boiling point by using multiple linear regression (MLR) analysis. The predicted values of boiling point are very close to the observed values. The values of correlation coefficient ($r^2$) and cross validation coefficient ($r_{cv}^2$) also indicates the generated QSPR models are valuable and the comparison of all the methods indicate that the DFT method is most reliable while the addition of Klopman atomic softness $E_n^{\ddag}$ in DFT method improves the result and provides best correlation.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.14 no.5
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• pp.1078-1084
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• 2010

This paper presents a speech enhancement system which restores the amplitude components and phase components by discrete Fourier transform (DFT), using neural network training by back-propagation algorithm. First, a neural network is trained using DFT amplitude components and phase components of noisy speech signal, then the proposed system enhances speech signals that are degraded by white noise using a neural network. Experimental results demonstrate that speech signals degraded by white noise are enhanced by the proposed system using the neural network, whose inputs are DFT amplitude components and phase components. Based on measuring spectral distortion measurement, experiments confirm that the proposed system is effective for white noise.

• Journal of Power Electronics
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• v.14 no.3
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• pp.564-571
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• 2014

Rotor initial position is an important factor affecting the control performance of electrically excited synchronous motors. This study presents a novel method for estimating rotor initial position based on sliding discrete Fourier transform (sDFT). By injecting an ac excitation into the rotor winding, an induced voltage is generated in stator windings. Through this voltage, the stator flux can be obtained using a pure integral voltage model. Considering the influence from a dc bias and an integral initial value, we adopt the sDFT to extract the fundamental flux component. A quadrant identification model is designed to realize the accurate estimation of the rotor initial position. The sDFT and high-pass filter, DFT, are compared in detail, and the contrast between dc excitation and ac injection is determined. Simulation and experimental results verify that this type of novel method can eliminate the influence of dc bias and other adverse factors, as well as provide a basis for the control of motor drives.