• 광물과 암석
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• 제34권2호
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• pp.121-131
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• 2021

마그네슘(magnesium; Mg)은 탄산염 광물이 침전된 과거의 환경 조건을 유추하기 위한 지화학 지시자로 활용되어오고 있다. Mg를 신뢰도 높은 지화학 지시자로 활용하기 위해서는 Mg의 화학종을 근거로 한 Mg의 광물 함유 기작이 반드시 규명되어야만 하며, 관련 실험 연구들은 주로 고해상도(high resolution)의 방사광가속기(synchrotron) X-선 흡수 분광(X-ray absorption spectroscopy; XAS) 기법을 통해 Mg의 화학종을 유추한다. 그러나, Mg가 미량 함유된 광물의 XAS 스펙트럼 해석의 높은 불확실성 때문에 화학종 유추가 어려운 경우가 많다. 양자역학 밀도범함수이론(density functional theory; DFT)은 결정구조에 대한 흡수 스펙트럼을 예측할 수 있기 때문에, XAS 스펙트럼 해석의 불확실성을 줄일 수 있다. 이번 논문에서는 DFT 기반의 제일원리 내각 준위 분광법(ab initio core-level spectroscopy method)을 통해 Mg 규산염 및 (수)산화광물에 대한 Mg K-edge 흡수 스펙트럼을 계산하여 Mg의 배위 결합 환경을 나타내는 구조 인자와의 상관관계를 분석하였다. 계산 결과, DFT 계산으로 얻은 Mg 규산염 및 (수)산화물의 이론 Mg K-edge 흡수 스펙트럼은 기존 XAS 실험으로 얻어진 스펙트럼의 주요 형태를 상당 부분 재현해낼 수 있었다. 계산으로 얻은 광물의 제일원리 Mg K-edge 흡수 스펙트럼의 흡수-끝(absorption edge)과 평균 Mg-O 결합거리 및 Mg 유효배위수를 비교 분석한 결과, 약한 양의 상관관계를 보여주었다. 이번 연구 결과는 DFT 계산이 다양한 광물 내 Mg의 화학종에 대한 표준 스펙트럼 세트를 제공할 수 있는 강력한 도구임을 보여주며, 추후 탄산염 광물에 함유된 정확한 Mg의 화학종을 동정하는데 DFT 계산이 큰 역할을 할 수 있음을 제시한다.

• 한국음향학회지
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• 제1권1호
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• pp.60-64
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• 1982

Redundancies in the computational procedure of the FFT by which the DFT is calculated are analized and a modified algorithm to reduce redundancies is proposed. An amended FFT fortran program adopting the proposed algorithm shows that the time necessary for DFT computation is decreased about one-tenth. The proposed method can be applied to the most of other transformation algorithms.

• Bulletin of the Korean Chemical Society
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• 제28권4호
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• pp.596-600
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• 2007

The structures and energies of p-tert-butylcalix[5]crown-6-ether (1) and its alkylammonium complexes have been calculated by DFT B3LYP/6-31G(d,p) method. We have studied the binding sites of these host-guest complexes focusing on the p-tert-butylcalix[5]arene pocket (endo) or the crown-6-ether moiety (exo) of 1. The smaller alkylammonium cations have the better complexation efficiency with p-tert-butylcalix[5]crown-6- ether than the bulkier alkylammonium ions. For the sec- and tert-butylammonium ions, the hydrogen-bond distances of the exo-complexes are shorter, therefore, stronger than the endo-cases. This DFT calculated result is in parallel with the trend of the experimental association constants of the branched butylammonium ions.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2276-2280
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• 2013

The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2009년도 제40회 하계학술대회
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• pp.203_204
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• 2009

In this paper, we propose a Fourier transform-based modified phasor estimation method to eliminate the adverse influence of exponentially decaying DC offsets. Discrete Fourier Transform (DFT) is generally used to calculate the phasor of the fundamental frequency component in digital protective relays. However, the output of the DFT contains an error due to exponentially decaying DC offsets. Therefore, the decaying DC components should be taken into consideration when calculating the phasor of the fundamental frequency component of a relaying signal. In this paper, the error due to DC offsets in a DFT is calculated and eliminated using the outputs of quaternity DFT, so that the phasor of the fundamental component can be accurately estimated. The performance of the proposed algorithm is evaluated by using computer-simulated signals and EMTP-generated signals. A performance evaluation showed that the proposed algorithm was not affected by system and fault conditions. Thus, the proposed algorithm can effectively suppress the adverse influence of DC offsets in a relaying signal.

• 대한전기학회논문지:전력기술부문A
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• 제55권7호
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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.

• 전기학회논문지
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• 제61권4호
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• pp.542-548
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• 2012

This study presents a new method of system modeling by using the Discrete Fourier Transform for the position control system of DC Motor. And the proposed method is similar to the method of System Identification by analysis of correlation of the measured input-output data. The measured output signals are transformed to the frequency domain using DFT. The Fourier Spectrum of the transformed signals is used for knowing to the feature of having an important effect on the system. And transfer function of the second order system is estimated by the dominant parameter which is computed in the magnitude and the phase of Fourier spectrum of the transformed signals. In addition, the output signal includes the unique feature of system. So, although the basic parameter of the system is unknown for us, the proposed method has an advantage to system modeling. And the controller is easily designed by the estimated transfer function. Thus, in this paper, the proposed method is applied to the system modeling for the position control system of DC Motor and the PD-controller is designed by the estimated model. And the efficiency and the reliability of the proposed method are verified by the experimental result.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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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 Power Electronics
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• 제12권2호
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• pp.326-332
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• 2012

This paper proposes a simple active damping algorithm for small-scale wind power systems with an LCL filter. Compared to an L filter or an LC filter, an LCL filter can decrease the harmonics induced by low switching frequencies and produce a satisfactory grid-side current using a comparatively low inductance. Additional active damping of the filter resonance is necessary when an LCL filter is used. This paper introduces an active damping method using a Discrete Fourier Transform (DFT) filter to improve performance without additional sensors or complexity. Experimental results are shown to verify the validity of the proposed algorithm as an active damping method.

• EDISON SW 활용 경진대회 논문집
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• 제5회(2016년)
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• pp.355-356
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• 2016

It is shown that the maximum value of exchange current is obtained where hydrogen adsorption energy is near 0. This enables to estimate catalytic efficiency of a material with hydrogen adsorption energy, which is relatively easier to calculate with density fuctional theory (DFT) method. Strain dependence of the adsorption energy was studied with DFT method and adsorption energy of 0.04 eV per hydrogen atom is obtained at 30% strain.