• 대한화학회지
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• 제63권2호
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• pp.73-77
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• 2019

${\pi}$-공액계 분자에 대해, density functional theory (DFT) 방법에 기반한 일반적인 삼중항 구조 최적화 방법들, 즉, 시간 의존적 DFT (TD-DFT), Tamm-Dancoff 근사법에 기반한 TD-DFT (TDA-DFT), 그리고 스핀-비제한 DFT (UDFT)에 대한 점검을 수행하였다. 모델 분자로서 1,2,3,4,5-pentacyano-6-phenyl-benzene가 이용되었고, 6-31G(d) 기저 함수와 더불어 여기 상태 계산에 최근 자주 사용되는 에너지 차 조정 영역 분리 functional인 ${\omega}B97X$ functional이 사용되었다. 계산 결과 평형 구조 근처에서, UDFT 최적화된 구조는 TD-DFT 및 TDA-DFT 계산 구조와는 다른 차이점을 보인다. 즉, 보다 안정한 바닥 상태 에너지와 보다 높은 삼중항 여기 에너지가 UDFT 최적화 구조에서 보인다. 본 논문에서는 이러한 차이에 대해 보다 자세히 토의된다.

• 한국재료학회지
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• 제25권1호
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• pp.1-8
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• 2015

This study suggested comprehensive structural characterization methods for the commercial blue light emitting diodes(LEDs). By using the Z-contrast intensity profile of Cs-corrected high-angle annular dark field scanning transmission electron microscope(HAADF-STEM) images from a commercial lateral GaN-based blue light emitting diode, we obtained important structural information on the epilayer structure of the LED, which would have been difficult to obtain by conventional analysis. This method was simple but very powerful to obtain structural and chemical information on epi-structures in a nanometer-scale resolution. One of the examples was that we could determine whether the barrier in the multi-quantum well(MQW) was GaN or InGaN. Plan-view TEM observations were performed from the commercial blue LED to characterize the threading dislocations(TDs) and the related V-pit defects. Each TD observed in the region with the total LED epilayer structure including the MQW showed V-pit defects for almost of TDs independent of the TD types: edge-, screw-, mixed TDs. The total TD density from the region with the total LED epilayer structure including the MQW was about $3.6{\times}10^8cm^{-2}$ with a relative ratio of Edge- : Screw- :Mixed-TD portion as 80%: 7%: 13%. However, in the mesa-etched region without the MQW total TD density was about $2.5{\times}10^8cm^{-2}$ with a relative ratio of Edge- : Screw- :Mixed-TD portion of 86%: 5%: 9 %. The higher TD density in the total LED epilayer structure implied new generation of TDs mostly from the MQW region.

• 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.

• 한국세라믹학회지
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• 제30권4호
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• pp.289-298
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• 1993

Properties in terms of the variation of the glass compositions, which were density (p), molar volume(Vm), atom/ion packing density (Dp), refractive index (nD), transformation temperature (Tg), dilatometric softening point (Td), thermal expansion coefficient (α), Young's modulus (E), and knoop hardness (KHN) were investigated in CaO-SiO2 glasses and CaO-P2O5-SiO2 glasses containing less than 10mole% of P2O5. Those properties were measured by density measurement kit, Abbe refractometer, dilatometer, ultrasonic pulse echo equipment, and micro hardness tester. When CaO content was increased in CaO-SiO2 glasses, p, Dp, nD, Tg, Td, α, E and KHN were increased, while Vm was decreased. When P2O5 was added to the CaO-SiO2 glasses with constant CaO/SiO2 ratio as 1.07, p, Dp, nD, Tg, Td, α, E and KHN were decreased, while Vm was increased. When the amount of P2O5 in glasses was kept constant, the changes of the properties with variation of CaO content in the CaO-P2O5-SiO2 glasses were very similar to those of CaO-SiO2 glasses. These phenomena could be explained by the structural role of P2O5 in the CaO-P2O5-SiO2 glasses, which was polymerization of siicate structures and resulted in [PO4] monomer structure in glasses. Due to this structural characteristics, the bond strength and packing density were changed with compositions. Proportional relationships between 1) np and Dp, 2) Tg, Td, α and CaO content, 3) E and Vm-1, and 4) KHN and P2O5 content were evaluated in this investigation.

• 환경생물
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• 제36권3호
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• pp.359-369
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• 2018

하계 우리나라 연안내만에서 빈번하게 발생하는 유해 적조생물 제어는 수산피해를 최소화하기 위한 중요한 국가적 현안문제이다. 본 연구에서는 Thiazolidinedione 유도체 물질인 GreenTD 농도 구배별로 유해 미세조류 4종(Chattonella marina, Heterosigma akashiwo, Cochlodinium polykriokides, Heterocapsa circularisquama)과 무해 미세조류 3종 (Chaetoceros simplex, Skeletonema sp., Tetraselmis sp.)에 대해 생물 고밀도 실험군과 저밀도 실험군에서 살조물질 농도별 살조효율과 선택성을 조사하였다. 유해종에 속하는 침편모조류 C. marina와 H. akashiwo는 각각 GreenTD 0.5와 $0.2{\mu}gL^{-1}$ 농도에서 단시간에 확실한 효과를 보였으며, 14일 동안의 관찰에서도 재성장을 보이지 않았다. 적조생물 C. polykrikoides은 GreenTD $0.2{\mu}gL^{-1}$ 이상의 농도에서 광합성활성이 현저하게 떨어졌고, 살조효율 역시 80% 이상으로 나타났다. 특히, GreenTD $0.2{\mu}gL^{-1}$에서도 C. polykrikoides가 재성장하지 않은 것으로 보아, 본 물질은 C. polykrikoides에 대한 살조효과가 우수할 것으로 판단된다. H. circularisquama는 고밀도 실험군에서 GreenTD $0.5{\mu}gL^{-1}$, 저밀도 실험군에서는 GreenTD $0.2{\mu}gL^{-1}$ 농도에서부터 일정하게 영향을 받는 것으로 파악되었다. 규조류 C. simplex와 Skeletonema sp.에 대해서는 생물농도가 고밀도일 때 GreenTD $0.2{\mu}gL^{-1}$에서는 크게 영향을 받지 않았으며, 초기 일정한 영향을 받은 후 시간 경과와 더불어 재성장이 이루어졌다. 특히 녹조류 Tetraselmis sp.는 최고농도인 GreenTD $1.0{\mu}gL^{-1}$에서도 일정하게 높은 값을 유지하였다. GreenTD 농도와 생물밀도에 따른 차이가 뚜렷하게 나타났으나, 전반적으로 살조물질의 효과는 침편모조류>와편모조류>규조류>녹조류 순으로 나타났다. 결과적으로 GreenTD 물질은 유해종에는 높은 살조능력이 있고, 무해종에는 일시적으로 광합성활성에 영향을 주지만, 시간의 경과에 따라 회복되는 것을 알 수 있다. 따라서, 적조생물 C. polykrikoides 제어하기 위해서는 고밀도 실험군에서 80.8%의 살조효과를 보인 GreenTD $0.2{\mu}gL^{-1}$의 농도가 적절할 것으로 판단되며, 현장 적용시 일시적인 희석등을 고려하여 적정농도보다 높게 살포하면 일정하게 높은 살조효율을 가질 것이며, 이는 경제성을 고려하여 충분한 경쟁력이 있는 물질로 기대된다.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2002년도 하계학술대회 논문집
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• pp.248-251
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• 2002

We measured the electron drift velocity, W, in 0.5% $SF_{6}$-Ar mixture over the E/N range from 30 Td to 300 Td and gas pressure range from 0.1 to 8 Torr by the double shutter drift tube with a variable drift distance. This coefficient in the mixture was calculated over the same E/N and gas pressure range by using the two-term approximation of the Boltzmann equation. And the measured and calculated values at different gas number density at each E/N was appreciable dependence in the results on the gas number density,

• Journal of Electrical Engineering and Technology
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• 제11권2호
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• pp.455-462
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• 2016

The electron transport coefficients in not only pure atoms and molecules but also in the binary gas mixtures are necessary, especially on understanding quantitatively plasma phenomena and ionized gases. Electron transport coefficients (electron drift velocity, density-normalized longitudinal diffusion coefficient, and density-normalized effective ionization coefficient) in binary mixtures of TEOS gas with buffer gases such as Kr, Xe, He, and Ne gases, therefore, was analyzed and calculated by a two-term approximation of the Boltzmann equation in the E/N range (ratio of the electric field E to the neutral number density N) of 0.1 - 1000 Td (1 Td = 10⁻¹⁷ V.cm²). These binary gas mixtures can be considered to use as the silicon sources in many industrial applications depending on mixture ratio and particular application of gas, especially on plasma assisted thin-film deposition.

• 정보저장시스템학회논문집
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• 제8권2호
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• pp.61-66
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• 2012

In HDD industry, many technologies have been developed and investigated as means to increase the areal density of drives. Especially, heat assisted magnetic recording (HAMR) system has been considered as the next generation storage device. Most of the HAMR systems use near field optics as heating mechanism. Therefore, light delivery system is indispensable. We considered the light delivery system with laser diode (LD) mount and optical fiber. Mass and stiffness of the HAMR system using these LD mount and optical fiber are changed. The mass and stiffness of the HAMR system affects the slider dynamic behavior. It is necessary to analyze touch down (TD) and take off (TO). And, we performed the TD-TO experiment with HAMR suspension. Finally, we analyzed the result of TD-TO experiments. And we suggested the design of HAMR suspension to improve TD-TO performance.

• Progress in Superconductivity
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• 제2권1호
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• pp.11-14
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• 2000

The notion of the finite pairing interaction energy range Td is shown to result in a linear temperature dependence of the London magnetic penetration depth length, ${\Delta}{\lambda}{/\lambda}(0)=(T/Td)2/\pi)ln2$ at low T in the case of the s-wave pairing state, accounting for data of high Tc superconductor by Hardy et al.

• Elastomers and Composites
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• 제54권2호
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• pp.97-104
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• 2019

Emulsion styrene-butadiene rubber silica wet masterbatch (ESBR silica WMB) technology was studied to develop highly filled and highly dispersed silica compounds, involving the preparation of a composite by co-coagulating the modified silica and the rubber latex in a liquid phase. Previous studies have shown that when manufacturing ESBR silica WMB/Butadiene silica dry masterbatch (BR silica DMB) blend compounds, preparing BR silica dry masterbatch and mixing it with ESBR silica WMB gave excellent results. However, WMB still has the problem of lower crosslink density due to residual surfactants. Therefore, in this study, tetrabenzylthiuram disulfide (TBzTD) was added instead of diphenyl guanidine (DPG) in the ESBR silica WMB/BR silica DMB blend compounds and sulfur/CBS contents were increased to evaluate their cure characteristics, crosslink densities, mechanical properties, and dynamic viscoelastic properties. TBzTD was found to be more effective in increasing the crosslink density and to produce superior properties compared to DPG. In addition, with increasing sulfur/CBS contents, mechanical properties and rolling resistance were enhanced due to high crosslink density, but the abrasion resistance was not significantly changed because of the toughness.