• Title/Summary/Keyword: cDFT

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Inter-row Adsorption Configuration and Stability of Threonine Adsorbed on the Ge(100) Surfaces

  • Lee, Myungjin;Park, Youngchan;Jeong, Hyuk;Lee, Hangil
    • 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.

Advanced Algorithm for IED of Stator Winding Protection of Generator System (발전기시스템의 고정자보호 IED를 위한 개선된 알고리즘)

  • Park, Chul-Won
    • 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.

Synthesis of Asymmetric Pyrazoline Derivatives from Phenylthiophenechalcones; DFT Mechanistic Study

  • Aboelnaga, Asmaa;Mansour, Eman;Ahmed, Hoda. A.;Hagar, Mohamed
    • 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.

The Evidence of Tautomerization of 2-thiazoline-2-thiol on Ge (100) Surface

  • Park, Yeong-Chan;Yang, Se-Na;Kim, Ye-Won;Im, Hui-Seon;Kim, Se-Hun;Lee, Han-Gil
    • Proceedings of the Korean Vacuum Society Conference
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    • 2012.08a
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    • pp.213-213
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    • 2012
  • We first confirm the tautomerization of 2-thiazoline-2-thiol on Ge (100) surface using CLPES and DFT calculation. We clearly confirmed that there exist two different molecular structures (we well show in our poster) in C 1s, N 1s, and S 2p CLPES spectra. Moreover, we obtained two plausible adsorption structures using DFT calculation which are that one is s-dative bonded structure and the other is SH dissociated-N-dative bonded structure although their stabilities are different on Ge (100) surface. We will investigate this interesting result for the confirmation of tautomerization of 2-thiazoline-2-thiol molecule adsorbed on Ge (100) surface.

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A New Automatic Compensation Network for System-on-Chip Transceivers

  • Ryu, Jee-Youl;Noh, Seok-Ho
    • ETRI Journal
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    • v.29 no.3
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    • pp.371-380
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    • 2007
  • This paper proposes a new automatic compensation network (ACN) for a system-on-chip (SoC) transceiver. We built a 5 GHz low noise amplifier (LNA) with an on-chip ACN using 0.18 ${\mu}m$ SiGe technology. This network is extremely useful for today's radio frequency (RF) integrated circuit devices in a complete RF transceiver environment. The network comprises an RF design-for-testability (DFT) circuit, capacitor mirror banks, and a digital signal processor. The RF DFT circuit consists of a test amplifier and RF peak detectors. The RF DFT circuit helps the network to provide DC output voltages, which makes the compensation network automatic. The proposed technique utilizes output DC voltage measurements and these measured values are translated into the LNA specifications such as input impedance, gain, and noise figure using the developed mathematical equations. The ACN automatically adjusts the performance of the 5 GHz LNA with the processor in the SoC transceiver when the LNA goes out of the normal range of operation. The ACN compensates abnormal operation due to unusual thermal variation or unusual process variation. The ACN is simple, inexpensive and suitable for a complete RF transceiver environment.

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Quantum Mechanical Investigations for the Interactions between Fullerene and Encapsulated Waters (풀러렌-물 클러스터의 상호작용에 대한 양자 역학적 이론 연구)

  • Kim, Sung-Hyun;Shin, Chang-Ho;Kim, Ji-Sun;Kang, So-Yung;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
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    • v.59 no.1
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    • pp.9-17
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    • 2015
  • The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

Design and implementation of the synchronization circuit for OFDM system without synchronization preambles (동기 프리엠블이 없는 OFDM 시스템의 동기회로 설계 및 구현)

  • 남우춘;한영열
    • The Journal of Korean Institute of Communications and Information Sciences
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    • v.22 no.5
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    • pp.1045-1057
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    • 1997
  • In this paper, we propose an algorithm of block synchronization that uses data withoug synchronization preambles. Block synchronization systems is implemented using the DSP chip employing the proposed algorithm. The data spread of the DFT blocks is proportional to the offset of DFT block and this information is used to achieve the block synchronization in the receiver. The initial bleock synchronization and the clock synchronization between transmitter and receiver are achieved using the early-late removal of the guard interval. The hardware implmentation is carried out using the DSP chip TM320C30 to verify the proposed block synchronization algorithm with the data rate 1200bps. The DSP chip calculates the spread of the 128 complex FFT in the receiver with the system clock 30MHz. It is believed that the proposed synchronization algorithm can be used in the design of OFDM block synchronization with the high processing DSP chip.

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Density Functional Theory Studies on the Electrophilic versus Electron Transfer Mechanisms of Aryl Vinyl Ethers

  • 김왕기;손창국;임선희;이순기;김창곤;이익춘
    • Bulletin of the Korean Chemical Society
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    • v.20 no.10
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    • pp.1177-1180
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    • 1999
  • The ab initio SCF MO and density functional theory (DFT) studies are carried out on the electrophilic (1a) and electron transfer (1b) addition reactions to the vinyl double bond of aryl vinyl sulfides and ethers. In the electrophilic addition processes, a double bond shift from C3 = C4 to X = C3 occurs with occupation number (1.97) close to the normal two. Due to this shift direct conjugation between the cationic center, X = S or O, and the para electron-donor substituent becomes impossible so that the reaction energies (or log K) are correlated with σ rather than σ+. By contrast, radical cation formation leads to delocalization of the SOMO, a lone-pair πorbital on X, with four major resonance structures in which cationic charge as well as spin density is delocalized over C4 , X and C7 atoms. As a result, partial πbonds are formed over C1 -X and C3 - C4 with occupation numbers (0.82) lower than one. In two of the cannonical structures, III(Ⅹ) and III(X+), direct conjugation between the cationic center, X, and the para substituent is achieved so that a better correlation with σ+ rather than σis obtained. The SCF MO energies at the HF/3-21G* and HF/6-31G* levels lead to very much inferior Hammett correlations in the σ/ σ+ diagnostic criterion. In contrast, the ρvalues evaluated with the DFT energies can give reliable diagnostic distinction between the two addition mechanisms.

The Comparative Study of the Methods Estimating the Impulse Response of a System with Long Reverberation Time using Discrete Fourier Transform (DFT) (DFT를 이용한 잔향이 긴 음향 전달계의 임펄스 레스폰스 추정에 관한 연구)

  • Kim, C.D.;Masato, Abe;Kenitikido,
    • The Journal of the Acoustical Society of Korea
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    • v.7 no.2
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    • pp.26-38
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    • 1988
  • This paper describes three methods for the estimation of the impulse reponse in an indoor acoustic transfer system which rather has long reverberation time by the cross spectrum. The first method, which is the conventional one, will use the white noise as the source signal. Therefore, the very long time window data and numerous number of DFT are necessary for this estimation. The second method has been disigned in order to shorten the length of time window of the first method by using a burst of noise as the source signal. The third method which will be suggested in this paper uses too types of definite signal with short duration time of the source signal. According to the view point of computation capacity, and estimation accuracy of the impulse response, the compared experimental results show that the third method will be better than the others.

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