• 제목/요약/키워드: DFT study

검색결과 379건 처리시간 0.03초

발전기 계자보호를 위한 계자상실 알고리즘에 관한 연구 (A Study on Loss of Excitation Algorithm for Generator Field Protection)

  • 박유영;박철원
    • 전기학회논문지P
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    • 제63권4호
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    • pp.368-372
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    • 2014
  • The most widely used scheme for detecting loss of excitation on generator is used to sense apparent impedance from generator terminals. This paper presents loss of excitation algorithm using DFT filter based negative offset mho elements for generator field protection. It's algorithm includes two negative mho characteristics looking in the generator. The generator control system was modeled by PSCAD/EMTDC software, and then the proposed algorithm was tested by the collecting relaying signals from selected the generator model. From simulation results, the loss of excitation algorithm can be used to field protection for generator.

Theoretical Study of the Relationships between Excited State Geometry Changes and Emission Energies of Oxyluciferin

  • Li, Zhong-Wei;Min, Chun-Gang;Ren, Ai-Min;Guo, Jing-Fu;Goddard, John D.;Feng, Ji-Kang;Zuo, Liang
    • 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.

A Density Functional Theory Study of Additives in Electrolytes of a Dye Sensitized Solar Cell

  • Lee, Maeng-Eun;Kang, Moon-Sung;Cho, Kwang-Hwi
    • Bulletin of the Korean Chemical Society
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    • 제34권8호
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    • pp.2491-2494
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    • 2013
  • The effect of additives in an electrolyte solution on the conversion efficiency of a dye sensitized solar cell was investigated. A density functional theory (DFT) method was used to examine the physical and chemical properties of nitrogen-containing additives adsorbed on a $TiO_2$ surface. Our results show that additives which cause lower partial charges, higher Fermi level shifts, and greater adsorption energies tend to improve the performance of DSSCs. Steric effects that prevent energy losses due to electron recombination were also found to have a positive effect on the conversion efficiency. In this work, 3-amino-5-methylthio-1H-1,2,4-triazole (AMT) has been suggested as a better additive than the most popular additive, TBP, and verified with experiments.

Computational Mechanistic Study on the Catalyst-Free Intramolecular Carbon Insertion

  • 박윤수;정유성
    • EDISON SW 활용 경진대회 논문집
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    • 제2회(2013년)
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    • pp.111-124
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    • 2013
  • Jianbo Wang의 그룹에서 최근 발표한 무촉매 분자 내 탄소-탄소 결합 형성 반응의 메커니즘을 계산 화학적으로 평가한다. 이 반응은 금속 촉매를 사용하지 않는다는 점과 Bio activity 를 갖는 Hydroxy-substituted Polycyclic Aromatic Compound (PAC)를 손쉽게 합성할 수 있다는 점에서 중요하다. Diazo moiety를 갖는 분자의 반응이 일반적으로 진행할 수 있는 세 가지 반응 경로가 제시되었고, DFT functional을 이용해 중간체 및 전이 상태에 대한 최적화 구조 및 에너지를 얻었다. 탄소-탄소 결합의 원천을 탐구하기 위해 Natural bond orbital charge calculation과 치환기 효과에 대한 계산이 수행되었다. 계산 결과, 중간체로 Triplet carbene을 형성하는 경로가 가장 불안정한 중간체를 형성했고, Tosylate가 해리되기 전 탄소-탄소 결합이 형성되는 경로가 가장 합리적인 반응경로임을 알 수 있었다.

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Magnetic Coupling in Oxoverdazyl-Benzene-Oxoverdazyl Diradical Systems: A DFT Study

  • Park, Young Geun;Ko, Kyoung Chul
    • EDISON SW 활용 경진대회 논문집
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    • 제2회(2013년)
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    • pp.25-35
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    • 2013
  • The intramolecular magnetic coupling constant (J) values of diradical-based magnet models (S1-S5) were studied using unrestricted density functional theory. The model systems were designed with series of oxoverdazyl radicals (o-Ver(N) and o-Ver(C)) linked through a benzene coupler. They were divided according to either connectivity of the radical (C or N) or geometrical topology (meta- and para-) of benzene coupler. Reasonable relationship was found between spin density distribution and sign of J value. With our results we determined ferromagnetic (positive J value) and antiferromagnetic (negative J value) interactions. J values were also calculated along the twisting movement by the scan of dihedral angles between the radical and the coupler. An overall trend was found as absolute value of J decreased over increasing torsion angles.

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디지털시스템을 이용한 교류 전원 계측 알고리즘에 관한 연구 (The study of AC source measurement algorithm using Digital System)

  • 서용원;김윤서;양오
    • 대한전기학회:학술대회논문집
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    • 대한전기학회 2003년도 학술회의 논문집 정보 및 제어부문 B
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    • pp.979-982
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    • 2003
  • 본 논문은 단상 또는 3상의 AC 전원의 전류나 전압 또는 전력을 계측하기 위해 Analog Signal들을 Digital Signal로 변환하여 특정 Algorithm의 연산을 수행하여 결과를 얻는 과정을 Microprocessor를 이용하여 처리하는 방법은 산업현장이나 연구개발에서 흔히 사용하는 방법이다. 본 논문에서는 Microprocessor를 이용하여 보편화된 3가지의 계측 Algorithm인 DFT, True RMS, Summation Algorithm을 사용하여 동일 System에 3상 AC의 전류 부하를 일정 범위에서 가변 하여 인가시키면서 계측 값을 사용하여 Algorithm의 계측 결과의 오차율과 연산에 소요되는 시간과 외부 잡음인 Surge, Impulse, 정전기, 방파, 고조파에 대한 System의 처리 효율을 연구 하였다.

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Walsh-Hadamard-transform-based SC-FDMA system using WARP hardware

  • Kondamuri, Shri Ramtej;Anuradha, Sundru
    • ETRI Journal
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    • 제43권2호
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    • pp.197-208
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    • 2021
  • Single-carrier frequency division multiple access (SC-FDMA) is currently being used in long-term evolution uplink communications owing to its low peak-to-average power ratio (PAPR). This study proposes a new transceiver design for an SC-FDMA system based on Walsh-Hadamard transform (WHT). The proposed WHT-based SC-FDMA system has low-PAPR and better bit-error rate (BER) performance compared with the conventional SC-FDMA system. The WHT-based SC-FDMA transmitter has the same complexity as that of discrete Fourier transform (DFT)-based transmitter, while the receiver's complexity is higher than that of the DFT-based receiver. The exponential companding technique is used to reduce its PAPR without degrading its BER. Moreover, the performances of different ordered WHT systems have been studied in additive white Gaussian noise and multipath fading environments. The proposed system has been verified experimentally by considering a real-time channel with the help of wireless open-access research platform hardware. The supremacy of the proposed transceiver is demonstrated based on simulated and experimental results.

A Comparative Study of the DFT and MP2 Methods Molecular Structure of Diphosphadithiatetrazocine

  • 정규성;이덕환
    • Bulletin of the Korean Chemical Society
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    • 제21권3호
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    • pp.300-304
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    • 2000
  • The B3LYP method based on the density functional theory(DFT) is shown to be much better than the ab initio MP2 method for structural determination of diphosphadithiatetrazocine systems having transannular S--S bonding. The presence of bonding between the two sulfur atoms across the cyclic ring is theoretically confirmed in the case of the neutral diphosphadithiatetrazocine. The S--S dobding disappears in the ionized species. The planarity of the dicationic heterocyclic ring system turns out to be closely associated with the $\pi-electron$ delocalization over the entire ring as well as the N-S-N bonds, which become stiffened upon ionizaiton. In the case of dianionic species, the chair-boat and chair conformers are nearly degenerate and far more stable than the crown conformer.

일부 미취학 아동의 간식습관 및 구강건강실천행위와 구강건강상태와의 관련성 (Relationships among snack habits, oral health practice, and oral health status in preschool children)

  • 이은경
    • 한국치위생학회지
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    • 제16권6호
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    • pp.849-861
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    • 2016
  • Objectives: The purpose of the study was to investigate the relationships among snack habits, oral health practice, and oral health status in preschool children. Methods: The subjects were 209 preschool children and their mothers in Jeonbuk from March 24 to May 30, 2014. The study instruments comprised snack habits, oral health practice, and oral health status. Data were analyzed for independent t-test, one way ANOVA and hierarchical multiple regression using SPSS Win 21.0 version. Results: Higher dft index was shown in the older age (p=0.033), lower mother's education (p<0.001), lower mother's daily toothbrushing (p<0.001), check-up after tooth-brushing (p<0.001), tooth-brushing practice before sleeping (p<0.001), tooth-brushing practice after snack (p<0.001), regular dental check-up (p<0.001), fluoride and sealant for prevention caries (p<0.001), limitation of sugar snack intake (p<0.007), periodic replacement toothbrush (p=0.022). The cause of higher dft index included soda (p<0.001), yogurt (p<0.001), snack (p=0.002), bread and cake (p=0.002) and caramel and candy (p<0.001). Fruit (p<0.001), vegetable (p<0.001) and milk (p=0.004) decreased dft index. Factors affecting oral health status were tooth-brushing practice before sleeping, tooth-brushing practice after snack, regular dental check-up, fluoride and sealant for prevention caries, and intake of soda, yogurt, caramel, candy, and fruit. The explanation power of the final model was 67.6%. Conclusions: It is necessary to develop the oral health education program for the preschool children and mothers to enhance the best oral health condition.