• Bulletin of the Korean Chemical Society
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• 제32권7호
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• pp.2358-2368
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• 2011

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, employing the B3LYP method and the LANL2DZ, 6-31G$^*$(LANL2DZ for Tc), 6-31G$^*$(cc-pVDZ-pp for Tc) and DGDZVP basis sets, have been performed to investigate the electronic structures and absorption spectra of the technetium-99m-labeled methylenediphosphonate ($^{99m}Tc$-MDP) complex of the simplest diphosphonate ligand. The bonding situations and natural bond orbital compositions were studied by the Mulliken population analysis (MPA) and natural bond orbital (NBO) analysis. The results indicate that the ${\sigma}$ and ${\pi}$ contributions to the Tc-O bonds are strongly polarized towards the oxygen atoms and the ionic contribution to the Tc-O bonding is larger than the covalent contribution. The electronic transitions investigated by TDDFT calculations and molecular orbital analyses show that the origin of all absorption bands is ascribed to the ligand-to-metal charge transfer (LMCT) character. The solvent effect on the electronic structures and absorption spectra has also been studied by performing DFT and TDDFT calculations at the B3LYP/6-31G$^*$(cc-pVDZ-pp for Tc) level with the integral equation formalism polarized continuum model (IEFPCM) in different media. It is found that the absorption spectra display blue shift in different extents with the increase of solvent polarity.

• 전기화학회지
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• 제20권3호
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• pp.55-59
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• 2017

본 연구에서는 밀도범함수법 (DFT; Density Functional Theory) 기반의 제일원리 계산을 통해 페로브스카이트 $La_{0.5}Ca_{0.5}MnO_3$ (LCMO) 재료의 열전 특성에 미치는 열처리 효과를 조사하고 실험을 통해 확인해 보았다. 시뮬레이션을 통해 얻어진 열전 파워팩터 (PF; Power Factor) 값은 열처리 온도가 올라감에 따라 증가하는 현상을 보였으며, 1100 K에서 높은 PF 값 ($S^2{\sigma}=566{\mu}W/m{\cdot}K^2$)을 나타내었다. 해당 PF 열전 특성 값은 전기전도도 (Electrical Conductivity) 값의 향상보다는 지벡계수 (Seebeck Coefficient)의 향상에 더욱 우세한 영향을 받은 것으로 확인되었으며, 실험을 통해 각각의 열전 특성들에 미치는 영향성을 확인하였다. 수열합성법을 통해 합성된 $La_{0.5}Ca_{0.5}MnO_3$ 재료를 가지고 600K ~ 1100K의 온도 조건에서 열처리 공정을 진행했으며, 이후 XRD (X-ray Diffraction) 분석과 SEM (Scanning Electron Microscope) 분석을 통해 재료의 특성을 분석하였다. 결과적으로 사방정계 구조를 가지는 페로브스카이트 LCMO 재료는 900K 이상에서 16~19 nm의 작은 결정 크기를 가지고 있음을 확인했으며, 이를 통해 열처리 온도의 증가가 열전 주요 특성인 전기전도도와 지벡계수 값을 각각 향상시킬 수 있음을 밝혔다.

• 한국음향학회지
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• 제27권7호
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• pp.372-378
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• 2008

음성 검출기 (VAD, Voice Activity Detector)는 이동 통신이나 음성신호처리 등에 매우 중요한 기법으로 사용된다. 일반적인 음성 검출방식은 이산 푸리에 변환 (DFT, Discrete Fourier Transform)영역에서 통계적인 모델을 기반으로 하여 우도비검정 (LRT, Likelihood Ratio Test)을 하게 된다. 그리고 이 값을 임계값과 비교하며 음성인지 아닌지 판단하게 된다. 본 논문에서는 신호 준공간 (Signal Subspace)에 기반한 새로운 통계적 음성 검출 기법을 제안하다. 확률적인 주성분 분석 (PPCA, Probabilistic Principal Component Analysis)은 신호 준공간 방법에서 잡음신호에 대한 확률적인 모델을 얻기 위해 사용된다. 제안된 기법은 신호 준공간 영역에서 우도비검정에 기반을 두는 결정규칙을 적용하였다. 음성 검출 실험 결과는 신호 준공간 모델에 근거한 음성 검출기 기법이 주파수 영역에 기반한 가우시안 (Gaussian) 음성 검출기 보다 향상된 검출 결과를 보여준다.

• 전기학회논문지P
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• 제60권2호
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• pp.76-81
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• 2011

Power system frequency is the main index of power quality indicating an abnormal state and disturbances of systems. The nominal frequency is deviated by sudden change in generation and load or faults. Power system is used as frequency relay to detection for off-nominal frequency operation and connecting a generator to an electrical system, and V/F relay to detection for an over-excitation condition. Under these circumstances, power system should maintain the nominal frequency. And frequency and frequency deviation should accurately measure and quickly estimate by frequency measurement device. The well-known classical method, frequency estimation technique based on the DFT, could be produce the gain error in accuracy. To meet the requirements for high accuracy, recently Wavelet transforms and analysis are receiving new attention. The Wavelet analysis is possible to calculate the time-frequency analysis which is easy to obtain frequency information of signals. However, it is difficult to apply in real-time implementation because of heavy computation burdens. Nowadays, the computational methods using the Wavelet function and transformation techniques have been searched on these fields. In this paper, we apply the Recursive Discrete Wavelet Transform (RDWT) for the frequency estimation. In order to evaluate performance of the proposed technique, the user-defined arbitrary waveforms are used.

• 한국정보과학회논문지:시스템및이론
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• 제30권2호
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• pp.99-107
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• 2003

본 논문에서는 RTL 회로에 대한 테스트 용이도 분석방식과 테스트 용이화 설계 방식을 제안한다. RTL 회로에 대하여 제어도와 관측도를 분석하고 테스트 용이도를 높이기 위하여 테스트용 멀티플렉서의 삽입 위치를 결정한다. 그리고 삽입해야 할 테스트용 멀티플렉서의 우선순위를 결정하여 우선순위가 높은 몇 개의 테스트용 멀티플렉서만을 삽입한다. 제안하는 테스트 용이화 설계 방식은 우선순위가 높은 멀티플렉서만을 삽입함으로써 면적 오버헤드를 최소할 수 있다. 실험을 통해 주사 방식을 적용했을 때보다 적은 면적 증가율을 보이며, 높은 고장 검출율과 테스트 패턴의 효율을 얻을 수 있다. 그리고 주사 방식에 비해 테스트 패턴을 삽입하는데 필요한 시간이 적음을 확인하였다.

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• KSII Transactions on Internet and Information Systems (TIIS)
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• 제6권9호
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• pp.2218-2230
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• 2012

In this paper, we propose an efficient channel delay estimation method for orthogonal frequency-division multiplexing (OFDM) systems, especially over doubly-selective fading channels which are selective in both the symbol time domain and subcarrier frequency domain. For the doubly-selective fading channels in single frequency network (SFN), long and strong echoes exist and thus the conventional discrete Fourier Transform (DFT) based channel delay estimation system often fails to produce the exact channel delay profile. Based on the analysis of the discrete-time frequency response of the channel impulse response (CIR) coefficients in the DFT-based channel delay estimation system, we develop a method to effectively extract the true CIR from the aliased signals by employing a simple narrow-band low-pass filter (NB-LPF). The performance of the proposed system is verified using the COST207 TU6 SFN channel model.

• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3265-3268
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• 2013

The multi-hydrogen bonded systems with the solvated electrons are investigated at the B3LYP/6-311++$G^{**}$ basis set level. The symmetrical linear geometrical characteristic is common for the dimer systems, while for the tetramer system, the tetrahedron configuration is generated. The NBO charge analyses demonstrate that the multi-hydrogen-multi-electron (mH-ne) coupling exist in these anion systems, as is supported by the electrostatic potential and the molecular orbital analyses. The positive chemical shift value of the central hydrogen ($H_c$) and the negative chemical shift value of the terminal hydrogen ($H_t$) indicate that the $H_c$ is electronegative while the $H_t$ is electropositive, respectively. Strong coupling between two central hydrogen atoms is demonstrated by the large spin-spin coupling constants. The solvated electron donates significant contributions for the stability of these systems.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.895-900
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• 2010

In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of the excited substrate are important in determining the emission spectra. Analysis of these bonds suggests the mechanism whereby luciferases restrict more or less the excited substrate geometries and to produce multicolor bioluminescence.

• 대한전기학회:학술대회논문집
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• 대한전기학회 1995년도 하계학술대회 논문집 A
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• pp.171-173
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• 1995

Slot field harmonics exist in air gap due to inevitable slot constructure of induction motors. They give rise to noise by the electromagnetic vibration and mechanical pulsation. We calculate the slot field harmonics for varying the ratio of slot width vs teeth pitch using the carter's coefficent. We computate the flux density in air gap by FEM(Finite Element Method) and analyze it in frequency domain using DFT(Discrete Fourier Transform). We develop the new algorithm mixing FEM with DFT.