• Journal of the Korean Chemical Society
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• v.35 no.6
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• pp.636-644
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• 1991

The cationic polymerization of substituted oxethanes which have pendant energetic groups such as methoxy, azido, and nitrato are investigated theoretically using the semiempirical MINDO/3, MNDO, and AM1 methods. The nucleophilicity and basicity of substituted oxethanes can be explained by the negative charge on oxygen atom of oxetanes. The reactivity of propagation in the polymerization of oxetanes can be represented by the positive charge on carbon atom and the low LUMO energy of active species of oxetanes. The reaction of the energetic cyclic oxonium ion forms to the open chain carbenium ion forms is expected by computational stability energy of the oxonium and carbenium ion (about 10~20 kcal/mole) favoring the carbenium ion. The relative equilibrium concentration of cyclic oxonium and open carbenium ions is found to be a major determinant of mechanism, owing to the rapid equilibrium of these cation forms and the expectation based on clauclation that the prepolymer propagation step SN1 mechanism will be at least as fast as that for SN2 mechanism.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.63-63
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• 2010

Using both experimental and theoretical approaches, we have investigated the adsorption properties of an organic molecule (HATCN), which is used in OLEDs as an efficient hole injection layer, on metal and inert surfaces. We have also studied the structural and electronic properties of such interfaces and the dependences on deposition thickness. We have observed different trends in work function changes with different surfaces. Our photoelectron spectroscopic measurements have revealed an abnormal phenomenon in HATCN on a metal (Cu) surface: the work function decreases at lower coverage (~monolayer) of HATCN on a metal (Cu) surface, but it increases back and becomes higher than that of a bare Cu surface at higher coverage. It has, on the contrary, been observed that the work function of graphene surface just increases as the HATCN coverage increases. Our first-principles density functional calculations has not only verified our experimental observations, but also disclosed the underlying mechanism of such abnormal and different work function behaviors. We have found that the change in work function results from mutual polarization induced by the geometrical deformation and the bond dipole formed at the interface due to the charge redistribution. At low coverage of HAT-CN on Cu substrate, the former reduces the work function significantly by pulling down the vacuum level, while the latter tends to push up the vacuum level resulting in the work function increase.

• Analytical Science and Technology
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• v.18 no.4
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• pp.309-319
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• 2005

The adsorption characteristics of gaseous molecules on the carbonaceous adsorbent have been investigated at various temperature and pressure with different pore sizes using Grand Canonical Monte Carlo (GCMC) simulation method. The geometrical parameters and spectroscopic properties of adsorbates have been computed using density functional theory (DFT). At higher temperatures is the adsorption amount of adsorbates is decreased due to their vaporization. Considering the pore size effect, the adsorption characteristic depends on the adsorbate size, polarity and interaction between adsorbates, etc. At all cases employed in this study, the adsorption amount of adsorbates on the carbonaceous adsorbent is increased in the order $NH_3$ < $H_2S$ < $CH_3SH$, and this result is qualitatively in good agreement with the experimental observation.

• Polymer(Korea)
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• v.25 no.4
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• pp.536-544
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• 2001

We investigate, in the viewpoint of mathematical stability, the validity of the time-strain separability hypothesis employed in polymer viscoelasticity on the basis of experimental results. There have been suggested two distinct stability criteria such as Hadamard related to quick response and dissipative stability conditions, and in the limit of high deformation rate we have proved that separable constitutive equations are either Hadamard or dissipative unstable. The fact that the separability is not valid in the short time region in stress relaxation experiments exactly coincides with the results of our analysis. Therefore, since the application of the separability hypothesis incurs thermodynamic inconsistency as well as mathematical instability, such application should be avoided in the formulation of constitutive equations. In addition, careful attention should be paid to the limit of its validity even in experiments. It is also proved that there is neither theoretical nor physical validity of using the damping function.

• Journal of the Korean Chemical Society
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• v.47 no.6
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• pp.585-590
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• 2003

Cobalt oxygen carrier complex N,N'-ethylenebis(3-methoxysalycylideneiminato)cobalt(II), Co(3MeOsalen) was prepared at $25{\circ}C$. UV and visible absorption spectra of the complex and hydrazobenzene were studied in non-aqueous solvent methanol in the range of wavelength 200-600 nm. The oxidation of hydrazobenzene by oxygen in non-aqueous solvent is catalysed by Co(3MeOsalen). In the presence of triphenylphosphine($PPh_3$), the rate decreases in methanol. This is presumably attributable to the coordination of $PPh_3$ to the Co(3MeOsalen), resulting in the catallytically inactive compound. The initial rates of the oxidation of hydrazobenzene with the ligand triphenylphosphine were measured by the theoretical values of the rates, Rate=$k_1+k_2K_1[P]/1+K_1[P]+K_1K_2[P]^2$. This fact would be a poorer σ-donor ligand than methanol.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.30 no.3 s.47
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• pp.399-404
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• 2004

Novel GHK-conjugated chitosan was prepared by the solid-phase method using $N^{\alpha}-Fmoc$ amino acids/BOP coupling reagent. For this purpose, the chitosan microbeads which had a mean diameter of 70 um were prepared by the W/O emulsion-phase separation method. The GHK was successfully coupled to the chitosan microbeads by stepwise solid-phase method. The result of amino aid analysis was in good agreement with the theoretical values; $Gly_{1.02}\;of\;His_{1.13}\;Lys_{0.96).$. The cell proliferation effect of the GHK-bound chitosan microbeads was measured by MTT assay. We concluded that GHK-bound chitosan microbeads gave higher cell Proliferation effect than chitosan microbeads.

• Journal of the Korean Chemical Society
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• v.60 no.4
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• pp.239-244
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• 2016

We investigated the structures and electronic properties of Cu_mSiO_m+1 clusters with m = 0 - 7. For these clusters, we replaced a Cu atom in the copper oxide clusters with a Si atom. The B3LYP functional and LANL2DZ basis set were used for optimization of the molecular structures of all neutral and charged clusters. The bond distances, bond angles, and Mulliken charges were calculated to study the structural properties. In addition, in order to understand the electronic properties, we examined the ionization energies, electronic affinities, and second differences in energies.

• Journal of the Korean Chemical Society
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• v.55 no.1
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• pp.81-85
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• 2011

$V_{0.9}Sb_{0.1}O_x$ systems, bulk and deposited on different supports (five types of $\gamma$-aluminas, $\alpha$-alumina, silica-alumina, silica gel, magnesium oxide), have been tested in the oxidative dehydrogenation (ODH) of iso-butane. Catalytic performance of VSb oxides has shown to be highly dependent on the support and the nature of the support decreasing in a series: $\gamma$-$Al_2O_3$ > $\alpha$-$Al_2O_3$ > Si-Al-O > $SiO_2$ $\approx$ MgO $\gg$ unsupported. Variation of the V-Sb-O-loading in the studied range of coverage (0.5-2 theoretical monolayer) only slightly influences the catalysts' activity and selectivity. The best catalytic performance of $\gamma$-alumina-supported $V_{0.9}Sb_{0.1}O_x$ systems can be explained by the optimal surface interaction between support and supported components resulting in the formation of well-spread amorphous active $VO_x$-component with vanadium in a high oxidation state.

• Journal of the Korean Chemical Society
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• v.36 no.4
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• pp.523-535
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• 1992

The conformations of hexapeptides, their complexation with alkali cations and the inhibition of the cation transport by 5,5-diphenylhydantoin(DPH) were studied theoretically using ECEPP/2 and MM2 force field. Several low energy conformations of uncomplexed cyclic hexapepides are obtained, and they adopt compact conformations in which most amide hydrogens form intramolecular hydrogen bond to amide carbonyl oxygens. The complexation energy of the peptide with $Na^+$ ion and DPH is -60 kcaal/mol and -18 kcal/mol, respectively. However, no suitable cavity to bind metal cation exists for the local minima of the peptide, and the internal energy of the uncomplexed hexapeptide having cavity is higher than that of the uncomplexed global minimum of this work by 10 kcal/mol. Also, one of the most important amino acid residue to bind DPH is Glycine, and this can explain experimental observation that the replacement of Gly by Sarcosine (N-methyl Glycine) reduce the inhibition ability of the cation transport.

• Computers and Concrete
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• v.20 no.6
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• pp.635-643
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• 2017

The rehabilitation and strengthening of concrete structures using Fiber-Reinforced Polymer (FRP) materials have been widely investigated. As a priority issue, however, the effect of curing conditions on the bonding behavior between FRP and concrete structures is still elusive. This study aims at developing a prediction model to accurately capture the mode-II interfacial debonding between FRP strips and concrete under different curing conditions. Single shear debonding experiments were conducted on FRP-concrete samples with respect to different curing time t and temperatures T. The J-integral formulation and constrained least square minimization are carried out to calibrate the parameters, i.e., the maximum slip $\bar{s}$ and stretch factor n. The prediction model is developed based on the cohesive model and Arrhenius relationship. The experimental data are then analyzed using the proposed model to predict the debonding between FRP and concrete, i.e., the interfacial shear stress-slip relationship. A Finite Element (FE) model is developed to validate the theoretical predictions. Satisfactory agreements are obtained. The prediction model can be used to accurately capture the bonding performance of FRP-concrete structures.