• 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 ++.

• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.889-893
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• 2011

The energetics and transition state (TS) structures of the reactions of six substrates, $R_1R_2P$(=O or S)Cl-type where $R_1=R_2$=Me and/or MeO, with ammonia in acetonitrile are theoretically investigated at the level of CPCM-MP2/6-31+G(d) and CPCM-MP2/6-311+G(3df,2p). The degrees of distortion of TS from the ideal trigonal bipyramidal pentacoordinate, ${\Delta}{{\delta}}_{{\neq}b}$ for a backside and ${\Delta}{{\delta}}_{{\neq}f}$ for a frontside attack, are calculated. The results of calculation suggest that the feasibility of a frontside attack for P=S is greater than that for P=O system when the two ligands, $R_1$ and $R_2$, becomes larger. The experimental and calculated results of anilinolyses of $R_1R_2P$(=O or S)Cl-type show the consistent tendencies.

• Bulletin of the Korean Chemical Society
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• v.32 no.2
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• pp.705-708
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• 2011

• 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.33 no.6
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• pp.1955-1961
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• 2012

In this work, the reactions of carbamyl and thiocarbamyl halides with $NH_3$ were studied in the gas phase at the MP2(FC)/6-31+G(d) level of theory. Single point calculations were performed at the QCISD/6-311+G(3df,2p) to refine the energetics. The reaction mechanisms were also studied in aqueous solution. The structures were fully optimized at the CPCM-MP2(FC)/6-31+G(d) and refined by a single point CPCM-QCISD/6-311+G(3df,2p) calculations. The reaction mechanisms for the title compounds were compared with those for the acetyl and thioacetyl halides. The lower reactivity of carbamyl (and thiocarbamyl) groups was explained by comparing the C=O and C=S ${\pi}$-bond strengths as well as resonance contributions in the ground state.

• 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.

• Bulletin of the Korean Chemical Society
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• v.33 no.8
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• pp.2711-2718
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• 2012

The alkylation of the ambident enolates of a methyl glycinate Schiff base with ethyl chloride was studied at B3LYP and MP2 levels with $6-31+G^*$ basis set. The free (E)-enolates and (Z)-enolate are similar in energy and geometry. The transition states for the alkylation of the free (E)/(Z)-enolate with ethyl chloride have similar energy barriers of ~13 kcal/mol. However, with a lithium ion, the (E)-enolate behaves as an ambident enolate and makes a cyclic lithium-complex in bidentate pattern which is more stable by 11-23 kcal/mol than the (Z)-enolate-lithium complexes. And the TS for the alkylation of (E)-enolate-lithium complex coordinated with one methyl ether is lower in energy than those from (Z)-enolate-lithium complexes by 4.3-7.3 kcal/mol. Further solvation model (SCRF-CPCM) and reaction coordinate (IRC) were studied. This theoretical study suggests that the alkylation of ambident enolates proceeds with stable cyclic bidentate complexes in the presence of metal ion and solvent.