• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.438-438
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• 2011

White light-emitting diodes (LEDs), the so-called next-generation solid-state lighting, offer benefits in terms of reliability, energy-saving, maintenance, safety, lead-free, and eco-friendly. Recently, rare-earth-doped oxynitride or nitride compounds have attracted a great deal of interest as a photoluminescent material because of their unique luminescent property, especially for white LEDs applications. Ce doped ${\beta}$-SiAlON has been studied as a wavelength conversion phosphor in white LEDs thanks to its high absorption rates, high quantum efficiency, and excellent thermal stability. Previously researches were not enough to understand the detail mechanism and characteristics of ${\beta}$-SiALON. The bandgap structures and electronic structures were not exact due to limitation of calculation methods. In this study, to elucidate the Ce doping effect on the SiAlON system, accurate band structures and electronic structure of the Ce doped ${\beta}$-SiAlON was intensively investigated using density functional theory calculations. In order to get a better description of the band gaps, MBJLDA method were used. We have found a single Ce atom site in ${\beta}$-SiAlON super cell. Furthermore, the density of state, band structure and lattice constant were intensively investigated.

• 한국염색가공학회지
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• 제27권4호
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• pp.275-280
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• 2015

New series of phthaloperinone dyes were synthesized by the condensation reaction between tetrachloro-phthalic anhydride, 2,3-naphthalene dicarboxylic anhydride and o-phenylenediamine, 1,8-diaminonaphthalene, 1,2-diaminoanthraquinone. These dyes absorb at around 370-490nm. It was found that introduction of naphthalene and anthraquinone moiety on the perinone system produces a large bathochromic shift of 100nm. The synthesized dye 7 containing anthraquinone moiety in perinone chromophoric system exhibited superior heat stability and bright color as yellow chromophore. New dye 7 have been investigated in terms of interacting with volatile organic compound(VOC) $EtNH_2$. The sensing behaviour of the dye 7 toward $EtNH_2$ was studied by UV-vis absorption spectroscopy. Sensing mechanism of dye 7 to $EtNH_2$ was supported by theoretical calculations based on DFT method.

• Bulletin of the Korean Chemical Society
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• 제34권10호
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• pp.2995-3004
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• 2013

The structural, electronic, and optical properties of poly(3-hexylthiophene) (P3HT) have been comprehensively studied by density functional theory (DFT) to rationalize the experimentally observed properties. Rather, we employed periodic boundary conditions (PBC) method to simulate the polymer block, and calculated effective charge mass from the band structure calculation for describing charge transport properties. The simulated results of P3HT are consistent with the experimental results in band gaps, absorption spectra, and effective charge mass. Based on the same calculated methods as P3HT, a series of polymers have been designed on the basis of the two types of building blocks, furofurans and furofurans substituted with cyano (CN) groups, to investigate suitable polymers toward polymer solar cell (PSC) materials. The calculated results reveal that the polymers substituted with CN groups have good structural stability, low-lying FMO energy levels, wide absorption spectra, and smaller effective masses, which are due to their good rigidity and conjugation in comparison with P3HT. Besides, the insertion of CN groups improves the performance of PSC. Synthetically, the designed polymers PFF1 and PFF2 are the champion candidates toward PSC relative to P3HT.

• 대한전기학회논문지:전력기술부문A
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• 제54권11호
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• pp.525-532
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• 2005

This paper presents a new two-terminal numerical algorithm for fault location estimation and for faults recognition using the synchronized phaser in time-domain. The proposed algorithm is also based on the synchronized voltage and current phasor measured from the assumed PMUs(Phasor Measurement Units) installed at both ends of the transmission lines. Also the arc voltage wave shape is modeled numerically on the basis of a great number of arc voltage records obtained by transient recorder. From the calculated arc voltage amplitude it can make a decision whether the fault is permanent or transient. In this paper the algorithm is given and estimated using DFT(discrete Fourier Transform) and the LES(Least Error Squares Method). The algorithm uses a very short data window and enables fast fault detection and classification for real-time transmission line protection. To test the validity of the proposed algorithm, the Electro-Magnetic Transient Program(EMTP/ATP) is used.

• 대한화학회지
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• 제60권4호
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• pp.225-234
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• 2016

The activity of 34 sulfonamide derivatives has been estimated by means of multiple linear regression (MLR), artificial neural network (ANN), simulated annealing (SA) and genetic algorithm (GA) techniques. These models were also utilized to select the most efficient subsets of descriptors in a cross-validation procedure for non-linear -log (IC50) prediction. The results obtained using GA-ANN were compared with MLR-MLR, MLR-ANN, SA-ANN and GA-ANN approaches. A high predictive ability was observed for the MLR-MLR, MLR-ANN, SA-ANN and MLR-GA models, with root mean sum square errors (RMSE) of 0.3958, 0.1006, 0.0359, 0.0326 and 0.0282 in gas phase and 0.2871, 0.0475, 0.0268, 0.0376 and 0.0097 in solvent, respectively (N=34). The results obtained using the GA-ANN method indicated that the activity of derivatives of sulfonamides depends on different parameters including DP03, BID, AAC, RDF035v, JGI9, TIE, R7e+, BELM6 descriptors in gas phase and Mor 32u, ESpm03d, RDF070v, ATS8m, MATS2e and R4p, L1u and R3m in solvent. In conclusion, the comparison of the quality of the ANN with different MLR models showed that ANN has a better predictive ability.

• Bulletin of the Korean Chemical Society
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• 제31권12호
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• pp.3553-3560
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• 2010

A new hydrazone derivative compound has been synthesized and characterized by IR, $^1H$-NMR, $^{13}C$-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound crystallizes in monoclinic space group C2/c. In addition to the crystal structure from X-ray experiment, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-31G(d, p) methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine conformational flexibility, molecular energy profile of (1) was obtained by semi-empirical (AM1) calculation with respect to a selected degree of torsional freedom, which was varied from $-180^{\circ}$ to $+180^{\circ}$ in steps of $10^{\circ}$. Molecular electrostatic potential of the compound was also performed by the theoretical method.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.569-573
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• 2013

In this study, activated carbon fabric was prepared from a cellulose-based polymer (viscose rayon) via a combination of physical and chemical activation (mixed activation) processes by means of $CO_2$ as a gasifying agent and surface and adsorption properties were evaluated. Experiments were performed to investigate the consequence of activation temperature (750, 800, 850 and $925^{\circ}C$), activation time (15, 30, 45 and 60 minutes) and $CO_2$ flow rate (100, 200, 300 and 400 mL/min) on the surface and adsorption properties of ACF. The nitrogen adsorption isotherm at 77 K was measured and used for the determination of surface area, total pore volume, micropore volume, mesopore volume and pore size distribution using BET, t-plot, DR, BJH and DFT methods, respectively. It was observed that BET surface area and TPV increase with rising activation temperature and time due to the formation of new pores and the alteration of micropores into mesopores. It was also found that activation temperature dominantly affects the surface properties of ACF. The adsorption of iodine and $CCl_4$ onto ACF was investigated and both were found to correlate with surface area.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.426-432
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• 2013

The mechanisms concerning C-Cl activation of $CCl_4$ by $CHBr^{{\cdot}-}$ and $CBr{_2}^{{\cdot}-}$ have been comparatively investigated in theory. Optimized geometries and frequencies of all stationary points on PES are obtained at the BhandHLYP/aug-cc-pVTZ level of theory, and then the energy profiles are refined at the QCISD(T) method with the aug-cc-pVTZ basis by using the BhandHLYP/aug-cc-pVTZ optimized geometries. Our calculated findings suggest that in the title reactions the major mechanisms consist of both Cl-abstraction and $S_N2$ substitution reactions. Also, a succeeding pathway described by electron transfer was revealed before the initial Cl-abstraction products separate. Those are consistent with relevant experimental results.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2335-2339
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• 2013

Relative reactivity of various Al-substituted dialkylalans ($AlR_2(X)$) in reduction of acetone has been studied with density functional theory and MP2 method. Formation of the alan dimers and the alan-acetone adduct, and the transition state for the Meerwein-Ponndorf-Verley (MPV) type reduction of the adduct were calculated to figure out the energy profile. Formation of dimeric alans is highly exothermic. Both the relative free energies for acetone-alan adduct formation and the TS barriers for the MPV type reduction with respect to alan dimers and acetone were calculated and they show the same trend. Based on these energetic data, relative reactivity of alans is expected to be; $AlR_2(Cl)$ > $AlR_2(OTf)$ > $AlR_2(O_2CCF_3)$ > $AlR_2(F)$ > $AlR_2(OMs)$ > $AlR_2(OAc)$ > $AlR_2(OMe)$ > $AlR_2(NMe_2)$. The energy profile is relatively well correlated with the experimental order of the reactivity of Al-substituted dialkylalans. It is noted that the substituents of alans have initial effects on the relative free energies for the carbonyl-adduct formation. Therefore, an $AlR_2(X)$ which forms a more stable carbonyl-adduct is more reactive in carbonyl reduction.

• Corrosion Science and Technology
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• 제9권6호
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• pp.325-330
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• 2010

Many surface protection methods have been developed to apply for constructional steels used under severe corrosive environment. Thermal spray coating has been known to be an attractive technique due to its relatively high coating speed. Furthermore high corrosion resistance of coated film with thermal spray is required to expand its application. Four types of coated films(DFT:300 um) such as pure zinc, pure aluminum and two Al-Zn alloy (Al:Zn=85:15 and Al:Zn=95:5) onto the carbon steel (SS401) were prepared with arc spray, and the corrosion behavior of their samples were evaluated by electrochemical method in this study. Pure aluminum sample showed high corrosion resistance behavior exposed to sea water solution and pure zinc and alloy (Al:Zn=95:5) samples followed pure aluminum sample. The other alloy(Al:Zn=85:15) so called galvalume coated onto the carbon steel ranks the 4th corrosion resistance in this study. The results of porosity ratio of those samples by observation are well matched with the electrochemical data.