• 한국염색가공학회지
• /
• 제27권4호
• /
• pp.275-280
• /
• 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
• /
• 제28권9호
• /
• pp.1539-1544
• /
• 2007

1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between ,C0p,m,S0m,H0m and temperature.

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

• KIEE International Transactions on Power Engineering
• /
• 제5A권2호
• /
• pp.138-143
• /
• 2005

During faults, the voltage and current signals available to the relay are affected by the decaying dc component and harmonics. In order to make appropriate and accurate decisions, most of the relaying algorithms require the fundamental frequency phasor information that is immune to decaying dc effect and harmonics. The conventional Fourier ph as or estimation algorithm is affected by the presence of decaying-exponential transients in the fault signal. This paper presents a modified Fourier algorithm, which effectively eliminates the decaying dc component and the harmonics present in the fault signal. The decaying dc parameters are estimated by means of an out-of-band filtering technique. The decaying dc offset and harmonics are removed by means of a simple computational procedure that involves the design of two sets of Orthogonal digital OFT filters tuned at different frequencies and by creating three off-line look-up tables. The technique was tested for different decay rates of the decaying dc component. It was also compared with the conventional mimic plus the full cycle OFT algorithm. The results indicate that the proposed technique has a faster convergence to the desired value compared to the conventional mimic plus OFT algorithms over a wide range of decay rates. In all cases, the convergence to the desired value was achieved within one cycle of the power system frequency.

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

• Bulletin of the Korean Chemical Society
• /
• 제34권2호
• /
• pp.569-573
• /
• 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
• /
• 제34권8호
• /
• pp.2335-2339
• /
• 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.

• 한국세라믹학회지
• /
• 제53권5호
• /
• pp.521-528
• /
• 2016

Kinetic Monte Carlo (KMC) and graph searches show that proton conduction limiting barriers and trajectories in $BaZr_{0.875}Y_{0.125}O_3$ are affected by the presence of other protons. At 1000 K, KMC limiting conduction barriers increase from 0.39 eV to 0.45 eV as the proton number is increased. The proton-proton radial distribution begins to rise at $2{\AA}$ and peaks at $4{\AA}$, which is half the distance expected, based on the proton concentration. Density functional theory (DFT) calculations find proton/proton distances of 2.60 and $2.16{\AA}$ in the lowest energy two-proton configurations. A simple average of the limiting barriers for 7-10 step periodic long range paths found via graph theory at 1100 K shows an increase in activation barrier from 0.32 eV to 0.37 eV when a proton is added. Both KMC and graph theory show that protons can affect each other's pathways and raise the overall conduction barriers.

• Korean Chemical Engineering Research
• /
• 제56권6호
• /
• pp.909-913
• /
• 2018

A hydrocarbon trap (HT) plays an important role of controlling vehicle emissions in the so-called cold emission period by holding hydrocarbons until three way catalysts (TWCs) are thermally activated. In this study, we have investigated the adsorption characteristics of cation (H, La, K, and Ag)-exchanged ZSM-5 zeolites for hydrocarbons (propylene, n-butane, and toluene) by DFT (density functional theory)-based computational chemistry. Cation exchange is to improve the hydrothermal stability of zeolites and their adsorption capacity, thereby rendering cation-exchanged zeolites promising materials for HT. The idea of cluster approximation makes the calculation of adsorption energies superbly efficient in computation. The results showed that Ag-exchanged ZSM-5 would be the best for the adsorption of all three adsorbates, without often encountered Ag oxidation in experiments. Besides, the hydrothermal stability of La-exchanged ZSM-5 was confirmed from the change of geometrical parameters by cation exchange, and it showed good adsorption capacity for propylene and toluene. Hydrogen-exchanged ZSM-5 was also good for hydrogen adsorption, but had poor hydrothermal stability.

• 대한화학회지
• /
• 제63권3호
• /
• pp.160-165
• /
• 2019

A series of reactions between an amino alcoholic ligand, cis-2-((2-((2-hydroxyethyl)amino)ethyl)amino)cyclohexan-1-ol (HEAC), with the mixtures of group 12 metals including, $HgCl_2/CdCl_2$, $HgCl_2/CdI_2$, $ZnCl_2/CdCl_2$ and $ZnCl_2/CdCl_2/HgCl_2$ was experimentally and theoretically studied to determine the most stable product of these reactions. Furthermore, the Cambridge Structural Database (CSD) studies were done to evaluate the theoretical results. The products were characterized by elemental analysis, FT-IR, Raman, $^1H$ NMR spectroscopy and single-crystal X-ray diffraction. Based on these investigations a binuclear structure of cadmium, [$Cd_2(HEAC)_2({\mu}-Cl)_2Cl_2$] (1), is the most stable product that was formed in all studied reactions between HEAC and metals mixtures. In this structure, the cadmium atom has a $CdN_2O({\mu}-Cl)_2Cl$ environment and distorted octahedral geometry.