• KSCE Journal of Civil and Environmental Engineering Research
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• v.43 no.5
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• pp.555-566
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• 2023

In this study, a composite phase change material (CPCM) produced using the SOL-GEL technique was developed as a thermal energy storage medium for low-temperature applications. Tetradecane and activated carbon (AC) were used as the core and supporting materials, respectively. The tetradecane phase change material (PCM) was impregnated into the porous structure of AC using the vacuum impregnation method, and a thin layer of silica gel was coated on the prepared composite using the SOL-GEL process, where tetraethyl orthosilicate (TEOS) was used as the silica source. The thermal performance of the CPCM was analysed using differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). DSC results showed that the pure tetradecane PCM had melting and freezing temperatures of 6.4℃ and 1.3℃ and corresponding enthalpies 226 J/g and 223.8 J/g, respectively. The CPCM exhibited enthalpy of 32.98 J/g and 27.7 J/g during the melting and freezing processes at 7.1℃ and 2.4℃, respectively. TGA test results revealed that the AC is thermally stable up to 500℃, which is much higher than the decomposition temperature of the pure tetradecane, which is around 120℃. Moreover, in the case of AC-PCM and CPCM thermal degradation started at 80℃ and 100℃, respectively. The chemical stability of the CPCM was studied using Fourier-transform infrared (FT-IR) spectroscopy, and the results confirmed that the developed composite is chemically stable. Finally, the surface morphology of the AC and CPCM was analysed using scanning electron microscopy (SEM), which confirmed the presence of a thin layer of silica gel on the AC surface after the SOL-GEL process.

• Bulletin of the Korean Chemical Society
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• v.32 no.6
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• pp.1985-1992
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• 2011

The stable conformers of glycine and the inter-conversions between them were studied theoretically at various levels of theory, B3LYP, MP2, CCSD and CCSD(T), in the gas phase and in aqueous solution. In aqueous solution, the structures examined by use of the conductor-like polarizable continuum model (CPCM) with various cavity models, UA0, UAHF, UAKS, UFF, BONDI and PAULING, and by use of a discrete/continuum solvation model with eight water clusters. The Gibbs free energy differences between the neutral (NE) and zwitterionic conformers (ZW), ${\Delta}G_{Z-N}[=G_{ZW}-G_{NE}]$, in aqueous solution were well reproduced by using the BONDI and PAULING cavity models. However the ${\Delta}G_{Z-N}$ values were underestimated in other cavity models, although the ZW conformers existed as stable species in aqueous solution. In the studies of a discrete/continuum solvation model with eight water clusters, gas phase results are still insufficient to reproduce the experimental findings. However the ${\Delta}G_{Z-N}$ values calculated by use of CPCM method in aqueous solution agreed well with the experimental ones.

• Journal of Biomedical Engineering Research
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• v.23 no.2
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• pp.101-107
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• 2002

This paper presents a segmentation algorithm to extract endocardial contour and epicardial contour of left ventricle in MR Cardiac images. The algorithm is based on a generalized gradient vector flow(GGVF) snake and a prediction of initial contour(PIC). Especially. the proposed algorithm uses physical characteristics of endocardial and epicardial contours, cross profile correlation matching(CPCM), and a mixed interpolation model. In the experiment, the proposed method is applied to short axis MR cardiac image set, which are obtained by Siemens, Medinus, and GE MRI Systems. The experimental results show that the proposed algorithm can extract acceptable epicardial and endocardial walls. We calculate quantitative parameters from the segmented results, which are displayed graphically. The segmented left vents role is visualized volumetrically by surface rendering. The proposed algorithm is implemented on Windows environment using Visual C ++.

• The Journal of Korean Institute of Communications and Information Sciences
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• v.7 no.2
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• pp.47-54
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• 1982

In this paper, a improved per-channel PCM Coder with 1-bit interpolation is proposed. The coder converts a telephone signal to 15-segments u-law PCM signal of a large dynamic range. The A/D conversion technique of the proposed converter requires a feedback loop around a quantizer operates at high speed, and a accumulater for accumulating the quantized values to provide PCM outputs. To obtain both linear and compressed PCM signals a improved table look-up method is presented. The operations of the proposed converter are certified through the experiments to be good. The experimental circuit comprises TTL logic gates, a resistive D/Z converter and a simple differential amplifier. From the results of the experiments, it is known that the proposed converter has many advantage to be adopted economically for per-channel onverter used in rural area service.

• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1029-1035
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• 2014

The protolytic dissociation process of hydrochloric acid (HCl) and hydrofluoric acid (HF) is studied using the B3LYP and MP2 methods with the 6-311+G(d,p) basis set in the gas phase and in aqueous solution. To study the phenomena in detail, discrete and discrete/continuum models were applied by placing water molecules in various positions around the acid. The dissociation process was studied using the thermodynamic cycle involving the structures optimized both in the gas phase and in aqueous solution and was analyzed with two key energy factors, relaxation free energy (${\Delta}G_{Rex(g)}$) and solvation free energy (${\Delta}G_s$). Based on the results, we could understand the dissociation mechanism and wish to propose the best way to study acid dissociation process using the CPCM methodology in aqueous solution.

• Bulletin of the Korean Chemical Society
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• v.29 no.7
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• pp.1335-1343
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• 2008

Theoretical studies on the un-catalyzed and catalyzed aminations of ketene with $NH_3$ and $(NH_3)_2$, respectively, were studied using MP2 and hybrid density functional theory of B3LYP at the 6-31+G(d,p) and 6- 311+G(3df,2p) basis sets in the gas phase and in benzene and acetonitrile solvents. In the gas phase reaction, the un-catalyzed mechanism was the same as those previously reported by others. The catalyzed mechanism, however, was more complicated than expected requiring three transition states for the complete description of the C=O addition pathways. In the un-catalyzed amination, rate determining step was the breakdown of enol amide but in the catalyzed reaction, it was changed to the formation of enol amide, which was contradictory to the previous findings. Starting from the gas-phase structures, all structures were re-optimized using the CPCM method in solvent medium. In a high dielectric medium, acetonitrile, a zwitterions formed from the reaction of $CH_2$=C=O with $(NH_3)_2$, I(d), exists as a genuine minimum but other zwitterions, I(m) in acetonitrile and I(d) in benzene become unstable when ZPE corrected energies are used. Structural and energetic changes induced by solvation were considered in detail. Lowering of the activation energy by introducing additional $NH_3$ molecule amounted to ca. −20 $\sim$ −25 kcal/mol, which made catalyzed reaction more facile than un-catalyzed one.

• Journal of Electrochemical Science and Technology
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• v.8 no.1
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• pp.43-52
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• 2017

In this paper, for the first time, the electroanalytical study of Triethylenediamine, TEDA was done on a typically graphene modified carbon paste electrode (Gr/CPE) in pH=10.5 of phosphate buffer solutions (PBS). The surface morphology of the bare and modified electrodes was characterized by scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). The electro-oxidation of TEDA was investigated at the surface of modified electrode. The results revealed that the oxidation peak current of TEDA at the surface of Gr/CPE is 2.70 times than that shown at bare-CPE. A linear calibration plot was observed in the range of 1.0 to 202.0 ppm. In this way, the detection limit was found to be 0.18 ppm. The method was then successfully applied to determination of TEDA in aqueous samples obtained from two kinds of activated carbon from the masks of war. On the other hand, density functional theory (DFT) method at B3LYP/6-311++G** level of theory and a conductor-like Polarizable Continuum Model (CPCM) was used to calculate the $pK_a$ values of TEDA. The energies of lowest unoccupied molecular orbital ($E_{LUMO}$) and highest occupied molecular orbital ($E_{HOMO}$), gap energy (${\Delta}E$) and some thermodynamic parameters such as Gibbs free energy of TEDA and its conjugate acid ($HT^+$) were calculated. The results of calculated $pK_a$ were found to be in good agreement with the experimental values.