• Journal of the Korean Chemical Society
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• v.44 no.6
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• pp.587-591
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• 2000

Many theories have been suggested to obtain an equation of state for polymeric liquids. Most of them are based on the concepts of cell, hole, free volume or lattice etc. One of the most succesful theories is an equation of state theory of Flory and his coworkers based on the concept of free volume. In this work, van der Waals potential used in Flory's theory was modified, giving a new equation of state for polymeric liquids. The calculated results showed that the new equation of state gave better agreement with experimental PVT data than Flory's theory.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.895-900
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• 2010

In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of the excited substrate are important in determining the emission spectra. Analysis of these bonds suggests the mechanism whereby luciferases restrict more or less the excited substrate geometries and to produce multicolor bioluminescence.

• Bulletin of the Korean Chemical Society
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• v.19 no.9
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• pp.980-985
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• 1998

The excited-state intramolecular proton transfer (ESIPT) emission has been observed for 0.01 mM p-aminosalicylic acid (AS) in nonpolar aprotic solvents as demonstrated by the large Stokes' shifted fluorescence emission around 440 nm in addition to the normal emission at 330 nm. However in aprotic polar solvent such as acetonitrile, the large Stokes' shifted emission band becomes broadened, indicating existence of another emission band originated from intramolecular charge transfer (ICT). It is noteworthy that in protic solvents such as methanol and ethanol the normal and ICT emissions are quenched as the AS concentration decreases, followed by the appearance of new emission at 380 nm. These results are interpreted in terms of ESIPT coupled charge transfer in AS. Being consistent with these steady-state spectroscopic results, the picosecond time-resolved fluorescence study unravelled the decay dynamics of the ESIPT and ICT state ca. 300 ps and ca. 150 ps, respectively with ca. 40 ps for the relaxation time to form the ICT state.

• Bulletin of the Korean Chemical Society
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• v.22 no.6
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• pp.605-610
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• 2001

The molecular geometries and harmonic vibrational frequencies of dibenzofuran in the ground and lowest triplet state have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr(B3LYP)density functional methods with the 6-31G basis set. Upon the excitation to the lowest triplet state, the molecular structure retains the planar form but distorts from a benzene-like to a quinone-like form in skeleton. Scaled vibrational frequencies for the ground and lowest triplet state obtained from the B3LYP calculation show excellent agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.

• Korean Chemical Engineering Research
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• v.60 no.3
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• pp.363-370
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• 2022

In this paper, an estimation algorithm for state of charge (SOC) was applied using an equivalent circuit model (ECM) and an Extended Kalman Filter (EKF) to improve the estimation accuracy of the battery system states. In particular, an observer was designed to estimate SOC along with the aged capacity. In the case of the fresh battery, when SOC was estimated by Kalman Filter (KF), the mean absolute percentage error (MAPE) was 0.27% which was smaller than MAPE of 1.43% when the SOC was calculated by the model without the observer. In the driving mode of the vehicle, the general KF or EKF algorithm cannot be used to estimate both SOC and capacity. Considering that the battery aging does not occur in a short period of time, a strategy of periodically estimating the battery capacity during charging was proposed. In the charging mode, since the current is fixed at some intervals, a strategy for estimating the capacity along with the SOC in this situation was suggested. When the current was fixed, MAPE of SOC estimation was 0.54%, and the MAPE of capacity estimation was 2.24%. Since the current is fixed when charging, it is feasible to estimate the battery capacity and SOC simultaneously using the general EKF. This method can be used to periodically perform battery capacity correction when charging the battery. When driving, the SOC can be estimated using EKF with the corrected capacity.

• Clean Technology
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• v.11 no.3
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• pp.147-152
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• 2005

For estblishing the best technique for the micronization of Ibuprofen using supercritical fluids, the solubility should be known. The solubility of Ibuprofen in supercritical carbon dioxide was measured by observing the cloud point. The cloud point was observed using high pressure equipment equipped a variable volume view cell between temperature of 35, 40 and $45^{\circ}C$. The solubility data was correlated by the Peng-Robinson equation of state Solute physical properties, such as critical temperature (Tc), critical pressure (Pc) and acentric factor (${\omega}$) were estimated by the some group contribution method. As pressure was increased, the solubility increased at constant temperature. The retrograde phenomenon by a solute vapor pressure and a density of solvent was observed at the pressure of around 150bar. It was found that $CO_2$ can be used as a supercritical solvent in micronization of ibuprofen by RESS.

• Journal of the Korean Chemical Society
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• v.55 no.4
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• pp.673-679
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• 2011

Bimodal high-density polyethylenes with different comonomer type and content were synthesized by polymerization of ethylene using Ziegler-Natta catalyst. Their structure and properties were studied using GPC, NMR, DSC and tensile test. It was found that ethylene/1-hexene copolymer exhibits higher tensile strength and elongation at break than that of ethylene/1-butylene copolymer with similar comonomer content. The molecular weight decreases as the comonomer content of the polymer increases. Short chain branching affects the crystallinity and thus the morphology and consequently the mechanical properties of the corresponding bimodal high-density polyethylenes. After SSA treated, the multiple endothermic peaks were observed. Multiple endothermic peaks are mainly attributed to the heterogeneity of ethylene sequence length and lamellar thickness. The difference of broadness index indicates that SCB distribution of polyethylene containing higher comonomer content has improved uniformity.

• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3128-3132
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• 2010

A disposable solid-state pH sensor was realized by utilizing two nanoporous Pt (npPt) electrodes and a copolyelectrolytic junction. One nanoporous Pt electrode was to measure the pH as an indicating electrode (pH-IE) and the other assembled with copolyelectrolytic junction was to maintain constant open circuit potential ($E_{oc}$) as a solid-state reference electrode (SSRE). The copolyelectrolytic junction was composed of cationic and anionic polymers immobilized by photo-polymerization of N,N'-methylenebisacrylamide, making buffered electrolytic environment on the SSRE. It was expected to make. The nanoporous Pt surrounded by a constant pH excellently worked as a solid state reference electrode so as to stabilize the system within 30 s and retain the electrochemical environment regardless of unknown sample solutions. Combination between the SSRE and the pH-IE commonly based on nanoporous Pt yielded a complete solid-state pH sensor that requires no internal filling solution. The solid state pH sensing chip is simple and easy to fabricate so that it could be practically used for disposable purposes. Moreover, the solid-state pH sensor successfully functions in calibration-free mode in a variety of buffers and surfactant samples.

• Bulletin of the Korean Chemical Society
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• v.30 no.10
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• pp.2446-2448
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• 2009

• Bulletin of the Korean Chemical Society
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• v.22 no.1
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• pp.63-67
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• 2001

The photophysical properties and the singlet oxygen generation efficiency of tetrathiarubyrin have been investigated to elucidate the possibility of its use as a photodynamic therapy (PDT) photosensitizer by steady-state and time-resolved spectroscopic methods. The observed photophysical properties were affected by various molecular aspects, such as extended ${\pi}conjugation$, structural distortion, and internal heavy atom. The steady-state electronic absorption spectrum was red-shifted due to the extended $\pi-conjugation$, and the spin orbital coupling was enhanced by the structural distortion and the internal heavy atom effect. As a result of the enhanced spin orbital coupling, the triplet quantum yield increased to 0.90 $\pm$ 0.10 and the triplet state lifetime was shortened to 7.0 $\pm$ 1.2 ${\mu}s$. Since the triplet state decays at a relatively faster rate, the efficiency of the oxygen quenching of the triplet state decreases. The singlet oxygen quantum yield was estimated to be 0.52 $\pm$ 0.02, which is somewhat lower than expected. On the other hand, the efficiency of singlet oxygen generation during the oxygen quenching of triplet state, $f{\Delta}^T$, is near unity. Such high efficiency of singlet oxygen generation can be explained by the following two possible factors: The hydrogen bonding of ethanol which impedes the deactivation pathway of the charge transfer complex with oxygen to the ground state, the less probability of the aggregation formation.