• Journal of the Korean Chemical Society
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• v.63 no.2
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• pp.73-77
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• 2019

We compared methodologies based on the density functional theory (DFT), e.g., time-dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff approximation (TDA-DFT), and spin-unrestricted DFT (UDFT), that are usually employed to optimize the geometries of ${\pi}$-conjugated molecules in their lowest lying triplet excited ($T_1$) state. As a model system for ${\pi}$-conjugated molecules, we employed 1,2,3,4,5-pentacyano-6-phenyl-benzene. In conjunction with 6-31G(d) basis sets, we made use of gap-tuned range-separated ${\omega}B97X$ functional which is often employed recently in the calculations of molecular excited states. Near the equilibrium geometries, we found that the important difference between the geometries derived at UDFT level and those at TD-DFT or TDA-DFT methods: more stable ground-state energies but higher triplet excitation energies for UDFT derived geometries. In the studies, we discuss such differences in more detail.

• Korean Journal of Materials Research
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• v.25 no.1
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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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• v.34 no.8
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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.

• Journal of the Korean Ceramic Society
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• v.30 no.4
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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.

• Korean Journal of Environmental Biology
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• v.36 no.3
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• pp.359-369
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• 2018

Harmful algal blooms (HABs) are a serious problem for public health and fisheries industries, thus there exists a need to investigate the possible ways for effective control of HABs. In the present study, we investigated the algicidal effects of a newly developed GreenTD against the HABs (Chattonella marina, Heterosigma akashiwo, Cochlodinium polykriokides, and Heterocapsa circularisquama) and non-HABs (Chaetoceros simplex, Skeletonema sp. and Tetraselmis sp.), which is focused on the different population density and concentration gradients of algicidal substances. The time series viability of target alga was assessed based on the activity of Chl. a photosynthetic efficiency in terms of $F_v/F_m$, and in vivo fluorescence (FSU). Effective control of Raphidophyta, C. marina and H. akashiwo was achieved at a GreenTD concentration of $0.5{\mu}gL^{-1}$ and $0.2{\mu}gL^{-1}$, respectively, and regrowth of both the species was not observed even after 14 days. The inhibitory ratio of the dinoflagellate, C. polykriokides was more than 80% at $0.2{\mu}gL^{-1}$ of GreenTD. H. circularisquama was constantly affected in the presence of $0.2{\mu}gL^{-1}$ of GreenTD in the high- and low-population density experimental groups. On the other hand, diatoms, C. simplex, and Skeletonema sp. were not significantly affected even in the presence of $0.2{\mu}gL^{-1}$ of GreenTD and exhibited re-growth activity with the passage of incubation time. In particular, green alga Tetraselmis sp. remained unaffected even in the presence of the highest concentration of GreenTD ($1.0{\mu}gL^{-1}$), implying that non-HABs were not greatly influenced by the algicidal substances. As a result, the algicidal activity of GreenTD on the harmful and nonharmful algae was as follows: raphidophyte>dinoflagellates>diatoms>green alga. Consequently, our results indicate that inoculation of GreenTD substances into natural blooms at a threshold concentration ($0.2{\mu}gL^{-1}$) can maximize the algicidal activity against HABs species. If we consider the dilution and diffusion rate in the field application, it is hypothesized that GreenTD will demonstrate economic efficiency, thus leading to effective control against the target HABs in the closed bay.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2002.07a
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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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• v.11 no.2
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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.

• Transactions of the Society of Information Storage Systems
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• v.8 no.2
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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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• v.2 no.1
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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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• v.54 no.2
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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.