• Title/Summary/Keyword: DFT 연구

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Aromaticity의 에너지적, 구조적, 자기적 측면에서의 정량적 분석과 경향성 탐색

  • Kim, Hyeon-Dong;Im, Jong-Hyeon;Nam, Yeon-Sik;Lee, Jin-Yong
    • Proceeding of EDISON Challenge
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    • 2017.03a
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    • pp.54-63
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    • 2017
  • 유기 화학에서 Aromatic 화합물은 내부 전자의 비편재화로 인해 부가적인 에너지적 안정성을 얻는 화합물을 일컫는다. 이러한 화합물의 aromaticity를 판단하는 보편적인 기준으로는 Huckel's rule이 널리 알려져 있다. 그러나 Huckel's rule은 복잡한 화합물에서는 적용이 어려울 뿐 아니라 최근에는 Huckel's rule에서 벗어난 aromatic 화합물이 보고되고 있다. 따라서 본 연구에서는 Huckel's rule의 한계를 보완하고자 aromatic 화합물의 에너지적, 구조적, 자기적 성질을 계산화학적 방법으로 분석하고 이를 토대로 체계적인 기준을 제시하였다. 본 연구에서는 동일한 수의 탄소와 수소로 구성된 $C_nH_n$ 형태의 annulene 또는 annulene 라디칼과 이들의 이온을 계산 대상으로 설정하여 homodesmotic stabilization energy (HSE), C-C결합 길이, nucleus-independent chemical shift (NICS)를 산출해내기 위한 density functional theory (DFT) 계산을 수행하였다. 그 결과 aromatic 화합물은 공통적으로 0보다 큰 HSE 값을 가지며 C-C결합 길이가 비교적 일정하고 0보다 작은 NICS 값을 갖는 것을 확인할 수 있었다.

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계산화학적 방법을 이용한 Triphenylsulfonium 양이온의 해리 반응 기작 연구

  • Hwang, In-Seung;Kim, Jong-Beom;Kim, Jae-Uk;Hong, Gwang-U;Kim, U-Yeon
    • Proceeding of EDISON Challenge
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    • 2016.03a
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    • pp.1-7
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    • 2016
  • Triphenylsulfonium 양이온(TPS)은 잘 알려진 광산 생성자(photoacid generator, PAG)중 하나로 양이온성 중합반응(cationic polymerization)의 개시제로 널리 사용됐으며, 유기발광다이오드의 활성층, 폴리머 발광다이오드의 전자주입층을 구성하는 재료로도 사용되고 있다. TPS는 200nm 주변의 빛을 흡수하면 탄소-황 결합이 끊어져 페닐 라디칼과 diphenylsulfonium 양이온 라디칼로 분해되는 것이 알려져 있다. 본 연구에서는 밀도범함수이론과 시간의존 밀도범함수이론을 이용 triphenylsulfonium 이온의 광학적 특성을 조사하였다. 가장 안정한 구조를 기준으로 자외선 흡광 스펙트럼을 계산하였고, 실험값에 잘 맞는 것을 확인하였다. TPS의 빛에 의한 해리 과정을 알아보기 위해 페닐-황 결합 길이를 변화시키며 TPS의 흡광 스펙트럼을 계산, 여기상태 포텐셜 에너지 곡선을 구할 수 있었다. 결합의 분해에 이용되는 상태들은 주로 점유 분자 오비탈에서 최저준위 비점유 분자 오비탈(LUMO)로 들뜨는 성분을 가지고 있었는데, 이는 LUMO가 반결합성 오비탈이기 때문이다.

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A Density Functional Theory Study on a Series of Functionalized Metal-Organic Frameworks (작용기를 치환한 Metal-Organic Frameworks 에 대한 DFT 연구)

  • Kim Dae Jin;Lee Tae Beom;Choi Seung Hun;Lee Eun Seong;Oh Yu Jin;Hye Ji Hye;Kim Ja Heon
    • 한국전기화학회:학술대회논문집
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    • 2005.07a
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    • pp.329-334
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    • 2005
  • In order to find out rational design and synthetic strategies toward efficient hydrogen storage materials, we performed quantum mechanical calculations on a series of the Metal-Organic Frameworks (MOFs) containing functionalized organic linkers. Based on the shape of frontier orbitals and the electrostatic potential map of various MOFs from density functional theory calculations, it was found that the delocalization of electron and asymmetric polarization of the organic linker play an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using MOF-5 and amine substituted MOF-5, which showed more enhanced hydrogen storage capacity of amine substituted MOF-5 compared with that of MOF-5.

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Dynamics Study with DFT(Density Functional Theory) Calculation for Metal with a few Peripheral Electrons (범밀도함수론을 이용한 백금, 팔라듐, 니켈, 크롬과 수소반응성 연구)

  • Kim, Taewan;Park, Taesung;Jung, Yeonsung;Kang, Youngjin;Lee, Taeckhong
    • Journal of Hydrogen and New Energy
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    • v.25 no.3
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    • pp.234-239
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    • 2014
  • To study catalytic activity and hydrogen embrittlement of Pd, Pt, Ni, and Cr in fuel cell electrode, we used density-functional theory. The calculation tools based electron density give much shorter calculation time and cheap costs. Maximum of bond overlap populations of each metal are 0.6539eV for Pd-H, 0.6711eV for Pt-H, 0.6323eV for Ni-H, 0.6152eV for Cr-H. Electron density of Cr has strongest in related metals, which shows strong localization of electron, implying anti hydrogen embrittlement behaviors.

New Testability Measure Based on Learning (학습 정보를 이용한 테스트 용이도 척도의 계산)

  • 김지호;배두현;송오영
    • Journal of the Institute of Electronics Engineers of Korea SD
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    • v.41 no.5
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    • pp.81-90
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    • 2004
  • This paper presents new testability measure based on learning, which can be useful in the deterministic process of test pattern generation algorithms. This testability measure uses the structural information that are obtained by teaming. The proposed testability measure searches for test pattern that can early detect the conflict in case of the hardest decision problems. On the other hand in case of the easiest decision problem, it searches for test pattern that likely results in the least conflict. The proposed testability measure reduces CPU time to generate test pattern that accomplishes the same fault coverage as that of the distance-based measure.

A Study on Frequency Estimation using Recursive Discrete Wavelet Transform (Fast Recursive Discrete Wavelet Transform 에 의한 주파수 추정)

  • Park, Chul-Won;Ban, Yu-Hyeon
    • Proceedings of the KIEE Conference
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    • 2011.07a
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    • pp.172-173
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    • 2011
  • 전력시스템 주파수는 주파수 계전기용도 이외에 전력시스템에 대용량 집중전원 및 소규모 분산전원이 연계될 때 동기 검정 계전기와 발전기 및 소내 변압기의 과여자 상태를 감지하는 V/F 계전기에서도 사용된다. 주파수 계측장치는 주파수 및 주파수 편이를 실시간으로 정확하고 신속하게 측정함으로서 정규 주파수를 유지시키고 더 나아가 사고파급방지에 대한 책무를 수행해야 한다. DFT필터는 광범위하게 사용되었으나 주파수가 편이하게 되면 오차가 발생된다. 근래 웨이브릿 변환이 새로운 주목을 받고 것은 지속적인 연구 결과, 단일 반복 방정식 형태로 연산 부담이 적어 실시간 신호 처리에 적당한 고속 반복 이산 웨이브릿 변환이 제시되었기 때문으로 생각된다. 본 논문에서는 FRDWT에 의한 주파수 추정 기법을 제시하고자 한다. 제시된 기법의 성능 평가는 발전기 내부사고와 외부사고 데이터에 의해 이루어졌다.

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'K' 국민학교 아동의 치아우식증에 관한 역학적 연구

  • Paik, Tong-Jun;Lee, Dae-Won;Min, Seung-Kee;Kim, Myung-Soo
    • The Journal of the Korean dental association
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    • v.12 no.7
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    • pp.511-520
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    • 1974
  • The dental caries experiences of 'K' primary school children, 819 male and 653 female, aged from 6 to 12, total 1472 children was examined and obtained the followings : 1) The dental caries prevalence in primary dentition was 82.05% in male and 84.23% in female, and the average of both was 83.02% 2) The dft Index was 3.79 in male and 3.97 in female, and the average of both was 3.86 3) The dental caries prevalence in permanent dentition was 86.57% in male and 89.28% in female, and the average of both was 87.77% 4) The DMF Index was 3.47 in male and 3.58 in female, and the average of both was 3.58

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A study on multichannel digital receiver for FDM (FDM 방식을 위한 다채널 디지털 수신기에 관한 연구)

  • 최형진;전영희;고석준
    • The Journal of Korean Institute of Communications and Information Sciences
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    • v.22 no.10
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    • pp.2329-2338
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    • 1997
  • A conventional digital receiver sampled a baseband signal and processed it digitally for demodulation. But now we can sample at sufficiently high speed a wideband signal to take enough discrete data values due to the advent of economic high-speed ADC. With this technical background, a wideband frequency-division-multiplexed signal can be undersampled and channelized in digital domain by DFT analysis filter using the theory of polyphase. In this paper, we propose a new digital receiver which can digitally process the multichannel received signal by sampling at IF band, develop a mathematical theory and algorithm, and analyze the performance by using C-language simulaation. The proposed receiver can demodulate analog and digital FM signals.

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Power Quality Monitoring Algorithm Using the Protective Relay (보호계전기를 이용한 전기 품질 감시 기법 연구)

  • Choi In. S.;Lee Kang. S.;Choi Myeon. S.;Lim Seong. I.;Lee Seung. J.
    • The Transactions of the Korean Institute of Electrical Engineers A
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    • v.53 no.11
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    • pp.581-588
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    • 2004
  • Power qualify monitoring system is devoted to more concern than before, because the innovation of industrial technology needs more accurate instruments and more advanced power quality. This paper was studied on using data of the protective relay by Power Quality Monitor. This paper was proposed the wave storage condition and monitoring clauses of the protective relay as a power quality monitoring device. The protective relay will have problem to save data for PQM analysis because the protective relay memory is limited. Therefore this paper was proposed new a data compression of data got from the protective relay. This method is wave compression comparison algorithm using the DFT. The compression rate is higher than any other established method. This method can be real time storage. This algorithm is verified using the comparison among other compression rate and proved by Real Time Digital Simulator (RTDS).

A Study on the Adaptive Single Pole Auto-Reclosure Techniques for Transmission Lines Based on Discrete Fourier Transform (DFT를 이용한 송전선로 적응적 단상재폐로 방안에 관한 연구)

  • Radojevic, Zoran;Kang, Seung-Ho;Park, Jang-Soo
    • Proceedings of the KIEE Conference
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    • 2002.07a
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    • pp.166-168
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    • 2002
  • This paper presents a new numerical algorithm suitable for defining recloser reclaims time and blocking automatic reclosing during permanent faults on overhead lines. It is based on terminal voltage input data processing. The decision if it is safe or not to reclose is determined from the voltage signal of faulted and tripped line phase using Total Harmonic Distortion factor calculated by Discrete Fourier Transform. The algorithm was successfully tested using signals recorded on the real power system. The tests demonstrate the ability of presented algorithm to determine the secondary arc extinction time and to block unsuccessful automatic reclosing of HV lines with permanent fault.

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