• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1989-1992
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• 2012

We present a low temperature (${\approx}70^{\circ}C$) method to prepare anatase, vertically aligned feather-like $TiO_2$ (VAFT) nanowire arrays $via$ reactive pulsed DC magnetron sputtering. The synthesis method is general, offering a promising strategy for preparing crystalline nanowire metal oxide films for applications including gas sensing, photocatalysis, and 3rd generation photovoltaics. As an example application, anatase nanowire films are grown on fluorine doped tin oxide coated glass substrates and used as the photoanode in dye sensitized solar cells (DSSCs). AM1.5G power conversion efficiencies for the solar cells made of 1 ${\mu}m$ thick VAFT have reached 0.42%, which compares favorably to solar cells made of the same thickness P25 $TiO_2$ (0.35%).

• Bulletin of the Korean Chemical Society
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• v.20 no.9
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• pp.1061-1066
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• 1999

The adsorption of CO on W(111) surface in the range of adsorption temperature between 300 K and 1000 K has been studied using AES, LEED, and TDS in an UHV system. After CO saturation at 300 K, four desorption peaks are observed at temperatures (K) of about 400, 850, 1000, and 1100 in thermal desorption spectra, called as α, β1, β2, and β3 state, respectively. The state was attributed to molecular species of CO, which is well known. Because the CO in βstates (especially the β3 state) is still debated as to whether it is dissociative or non-dissociative, the β3 state is mainly discussed. By using the variation method of heating rate in the thermal desorption spectrometry, the desorption energy and pre-exponential factor for the β3 state are evaluated to be 280 kJ/mol and 1.5×10 12 s-1 , respectively. A lateral interaction energy of 5.7 kJ/mol can also be estimated by Bragg-Williams approximation. To interpret the thermal desorption spectra for the β3 state, moreover, those for the model of a first order and a second order desorption are simulated using quasi-chemical approximation. In this study, a model of lying-down CO species is proposed for the β3 state of CO adsorption.

• Carbon letters
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• v.22
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• pp.60-69
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• 2017

Nitrogen-doped carbon nanosheets with a developed porous structure were prepared from polyurethane foams by hydrothermal carbonization following $ZnCl_2$ chemical activation. Scanning electron microscopy, thermogravimetric analysis, Fourier transform infrared spectroscopy, solid state $^{13}C$ nuclear magnetic resonance (NMR) spectra and X-ray photoelectron spectroscopy were used to characterize the nitrogen-doped carbon nanosheet structure and composition. The removal of Cr(VI) by the N-doped carbon nanosheets was investigated. The results showed that the maximum removal capacity for chromium of 188 mg/g was found at pH=2.0 with PHC-Z-3. pH had an important effect on Cr(VI) removal and the optimal pH was 2.0. Moreover, amino groups and carboxyl groups in the nitrogen-doped carbon nanosheet played important roles in Cr(VI) removal, and promoted the reduction of Cr(VI) to Cr(III).

• Journal of Institute of Control, Robotics and Systems
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• v.20 no.3
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• pp.277-288
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• 2014

This article reviews various state estimation methods for nonlinear systems, particularly with a perspective of a process control engineer. Nonlinear state estimation methods can be classified into the following two categories: stochastic approaches and deterministic approaches. The current review compares the Bayesian approach, which is mainly a stochastic approach, and the MHE (Moving Horizon Estimation) approach, which is mainly a deterministic approach. Though both methods are reviewed, emphasis is given to the latter as it is particularly well-suited to highly nonlinear systems with slow sampling rates, which are common in chemical process applications. Recent developments in underlying theories and supporting numerical algorithms for MHE are reviewed. Thanks to these developments, applications to large-scale and complex chemical processes are beginning to show up but they are still limited at this point owing to the high numerical complexity of the method.

• Journal of the Korean Chemical Society
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• v.21 no.6
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• pp.434-439
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• 1977

The electronic structures of 4-pyridone and lutidone are studied by the SCF MO-CI PPP method and by the configuration analysis method. The spectral data are consistent with the values calculated by the method. The polarization of $S_1({\pi},{\pi}^*)$ state is along the long molecular axis in both compounds. The lowest $({\pi},{\pi}^*)$1 state shows significant charge transfer (16∼18%) from ${\pi}$ bonding orbital of C=O moiety to ${\pi}^*$ antibonding orbital of divinyl amine moiety. The lowest triplet state shows much larger charge transfer (24∼29 %) but in opposite direction compared to that of $S_1({\pi},{\pi}^*)$ state.

• Bulletin of the Korean Chemical Society
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• v.30 no.7
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• pp.1567-1572
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• 2009

Conformational change of ubiquitin variant with valine to alanine mutation at sequence position 26 was studied by varying solvent pH. Fluorescence emission spectra indicated that this variant ubiquitin has some residual structures in acidic and basic solution as compared to denaturant-induced unfolded state. Far-UV circular dichroic spectra indicated that the base-denatured state had more secondary structure than the acid-denatured state. Near-UV circular dichroic spectra indicated that the aromatic side-chains were in the relatively more rigid environment in the base-denatured state than those in the acid-denatured state. Although it appears that the more tertiary structure present in the base-denatured state, refolding reactions measured by stopped-flow fluorescence device suggest that both the acid- and base-denatured states occur before the major folding transition state. The acid- and base-denatured states are considered to reflect the early event of protein folding process.

• Bulletin of the Korean Chemical Society
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• v.25 no.9
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• pp.1397-1402
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• 2004

The vibrational predissociation of triatomic, i.e., atom-diatom, van der Waals complexes in transient electronic excited state has been widely investigated. The predissociation rates or lifetimes are major concerns of the previous studies. Experimentally rotational state distributions of diatomic product are hardly investigated and few theoretical stuides on rotational state distributions have appeared in literature. In this work, choosing the frequently studied $I_2(B)-Ne$ complex as an example, we investigate the change of rotational state distributions of $I_2(B)-Ne$ produced from predissociation of the various initial states of $I_2(B)-Ne$. The present study on the rotational distributions indicates that rotational state distributions depend significantly on the predissociation energy and the van der Waals vibrational modes of $I_2(B)-Ne$. That is, the initial state dependency of rotational state distributions is extensively discussed.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.385-391
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• 2011

The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-$(H_2O)_2$ complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states ($S_1$ and $T_1$) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond $O_1-H_2{\cdots}O_3-H$ of the three hydrogen bonds is strengthened in $S_1$ and $T_1$ states. In contrast, the hydrogen bond $O_5-H_6{\cdots}O_1-H$ is weakened in $S_1$ and $T_1$ states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond $O_1-H_2{\cdots}O_3-H$ strengthening in both the $S_1$ and $T_1$ states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-$(H_2O)_n$.

• Bulletin of the Korean Chemical Society
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• v.30 no.9
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• pp.2007-2010
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• 2009

Donepezil hydrochloride is a reversible acetylcholinesterase inhibitor that is used in the treatment of Alzheimer’s disease to improve the cognitive performance. It shows different crystalline forms including hydrates. Therefore, it is very important to confirm the polymorphic forms in the formulations of pharmaceutical materials because polymorphs of the same drug often exhibit significant differences in solubility, bioavailability, processability and physical/chemical stability. In this paper, four different forms of donepezil hydrochloride were prepared and characterized using X-ray powder diffraction, Fourier transform infrared, and solid-state nuclear magnetic resonance (NMR) spectroscopy. This study showed that solid-state NMR spectroscopy is a powerful technique for obtaining structural information and the polymorphology of pharmaceutical solids.

• Proceedings of the Materials Research Society of Korea Conference
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• 1992.05a
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• pp.17-17
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• 1992

The ceramic high transition temperature superconducting materials present many interesting characteristics that will be analysed from two points of view: physical behavior, and chemical aspects. From the first point of view, these materials display an enormous variety of different physical properties. At low doping levels the normal state shows antiferromagnetism and insulating behavior. At intermediate doping levels, an anomalous metallic state appears and, the optimum Tc in the superconducting state is generated. With increasing doping a normal metallic state develops and superconductivity starts to disappear. Many of the physical phenomena that describe the overall behavior when doping levels are changed will be discussed. From the poing of view of the chemical aspects. we well discuss some of the problems involved in the methods of preparation with particular emphasis on defects, crystal structures, critical currrents, and applications in technology.