• Bulletin of the Korean Chemical Society
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• v.30 no.3
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• pp.613-617
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• 2009

3D-QSARs for the inhibition activities against protox by herbicidal 2-N-phenylisoindolin-1-one derivatives were studied quantitatively using CoMFA and CoMSIA methods. The result of the statistical quality of optimized CoMSIA model 2 ($FF:\;{r^2}_{cv.};\;0.973\;&\;{r^2}_{ncv.};\;0.612$) was higher than that of CoMFA model 1 ($AF:\;{r^2}_{cv.};\;0.414\;&\;{r^2}_{ncv.};\;0.909$). Also, the relative contribution of the optimized CoMSIA model 2 showed the steric (24.6%), electrostatic (31.0%), hydrophobic (ClogP, 23.4%) and H-bond acceptor field (21.0%), respectively. From the results of the contour maps, the protox inhibition activities are expected to increase when steric favor and H-bond acceptor favor groups are substituted on $R_2$ position and positive favor group are substituted on $C_2,\;C_3,\;and\;C_5$ atom in phenyl ring of $R_2$ position. And the inhibition activities are expected to increase when hydrophobic favor group is substituted on $C_1,\;C_3$ atom in phenyl ring of $R_2$ position and $C_1$ atom of $R_2$ position and hydrophilic favor groups are substituted on $C_4$ atom in phenyl ring of $R_1$ position and the terminal group of $R_1$ position.

• Journal of Applied Biological Chemistry
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• v.53 no.2
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• pp.99-104
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• 2010

The influences on antioxidant activities of the substituents ($R_1-R_4$) on benzo ring in 4-Methyl-2H-benzopyran-2-one analogues (1-23) were discussed quantitatively using three dimensional quantitative structure-activity relationships (3D-QSARs: Comparative molecular field analyses (CoMFA) and Comparative molecular similarity indice analyses (CoMSIA)) methods. The statistical qualities of CoMSIA models were better than those of CoMFA models and the CoMSIA 2 model was optimized model ($q^2$=0.700 & $r^2$=0.979). Also, the contribution ratios (%) of the optimized CoMSIA 2 model were H-bond donor field 43.5%, electrostatic field 41.8% and steric field 14.7% so that the antioxidant activity exhibited a strong correlation with H-bond donor and electrostatic factor of molecules. From the analytical results of the CoMSIA contour maps, if the positive charge favor group and H-bond donor disfavor group were placed in the $R_1-R_4$ positions on the benzo ring, it was predicted that the groups would raised the antioxidant activity.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.13 no.2
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• pp.245-256
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• 2000

A moment-curvature relationship to simulate the behavior of reinforced concrete beam under cyclic loading is introduced. Unlike previous moment-curvature models and the layered section approach, the proposed model takes into consideration the bond-slip effect by using monotonic moment-curvature relationship constructed on the basis of the bond-slip relation and corresponding equilibrium equation at each nodal point. In addition, the use of curved unloading and reloading branches inferred from the stress-strain relation of steel gives more exact numerical result. The advantages of the proposed model, comparing to layered section approach, may be on the reduction in calculation time and memory space in case of its application to large structures. The modification of the moment-curvature relation to reflect the fixed-end rotation and pinching effect is also introduced. Finally, correlation studies between analytical results and experimental studies are conducted to establish the validity of the proposed model.

• Korean Journal of Materials Research
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• v.10 no.9
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• pp.593-600
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• 2000

This paper investigated the conduction path and conduction mechanism in undoped polycrystalline diamond thin films deposited by microwave chemical vapor deposition. The resistances measured by ac impedance spectroscopy with different directions can not be explained by the previously-known surface conduction model. The electrodeposition of Cu and electroetching of Ag experiments showed that the conduction path is the grain boundaries within the diamond films. The electodeposition of Cu with an insulating surface layer further proved that the main conduction path in polycrystalline films in the grain boundaries. The film with high electrical conductivity has low activation energy of 45meV and higher dangling bond density. By considering the results and surface C chemical bonds, the H-C-C-H bonds at surface and in grain boundaries might be the origin of high conductivity in undoped diamond films.

• Architectural research
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• v.11 no.1
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• pp.25-33
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• 2009

This study presents the testing of 15 hwangtoh-based cementless concrete mixes to explore the significance and limitations of the development of eco-friendly concrete without carbon dioxide emissions while maintaining various beneficial effects. Hwangtoh, which is a kind of kaolin, was incorporated with inorganic materials, such as calcium hydroxide, to produce a cement-less binder. The main variables investigated were the water-to-binder ratio and fine aggregate-to-total aggregate ratio to ascertain the reliable mixing design of hwangtoh-based cementless concrete. The variation of slump with elapsed time was recorded in fresh concrete specimens. Mechanical properties of hardened concrete were also measured: including compressive strength gain, splitting tensile strength, moduli of rupture and elasticity, stress-strain relationship, and bond resistance. In addition, mechanical properties of hwangtoh-based cement-less concrete were compared with those of ordinary portland cement (OPC) concrete and predictions obtained from the design equations specified in ACI 318-05 and CEB-FIP for OPC concrete, wherever possible. Test results show that the mechanical properties of hwangtoh-based concrete were significantly influenced by the water-to-binder ratio and to less extend by fine aggregate-to-total aggregate ratio. The moduli of rupture and elasticity of hwangtoh-based concrete were generally lower than those of OPC concrete. In addition, the stress-strain and bond stress-slip relationships measured from hwangtoh-based concrete showed little agreement with the design model specified in CEB-FIP. However, the measured moduli of rupture and elasticity, and bond strength were higher than those given in ACI 318-05 and CEB-FIP. Overall, the test results suggest that the hwangtoh-based concrete shows highly effective performance and great potential as an environmental-friendly building material.

• Journal of the Korean Chemical Society
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• v.39 no.10
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• pp.776-782
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• 1995

A theory of the helix/coil transition for $\alpha$ helical dimer such as $\alpha$ tropomycin and paramycin is developed. The treatment differs from those formulated previously for oligopeptide dimer which is explained by the matrix method using Zimm-Bragg parameter: In the present treatement, it is explained by the zipper model which can account for the dangling H-bond. We calculate the fractional helicity in $\alpha$ helical dimer as a function of helix initiation $constant(\sigma)$, helix stability constant(${\xi}$) and hydrophobic interaction parameter(w). For $\alpha$ tropomycin, the helix stability profile is also calculated. The transitions of this oligomer due to the change of temperature and the concentration of oligopeptide involve simultaneous dissociation of the dimer. The transitions of dimers which have cross-linked S-S bonds or have long chains don't occur, because they keep always helical structures. The transitons due to the concentration of the oligopeptides are steeper than those due to the chain length or temperature.

• Elastomers and Composites
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• v.49 no.3
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• pp.239-244
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• 2014

Reaction between silica and silane coupling agent without solvent was investigated using transmission mode Fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA). Bis[3-(triethoxysilylpropyl) tetrasulfide] (TESPT) was used as a silane coupling agent. After removing the unreacted TESPT, formation of chemical bonds was analyzed using FTIR and content of reacted TESPT was determined using TGA. Content of the coupling agent bonded to silica increased with increase in the coupling agent content, but the oligomers were formed by condensation reaction between coupling agents when the coupling agent was used to excess. In order to identify bonds formed among silica, coupling agent, and rubber, a silica-coupling agent-BR model composite was prepared by reaction of the modified silica with liquid BR of low molecular weight and chemical bond formation of silica-coupling agent-BR was investigated. Unreacted rubber was removed with solvent and analysis was performed using FTIR and TGA. BR was reacted with the coupling agent of the modified silica to form chemical bonds. Polarity of silica surface was strikingly reduced and particle size of silica was increased by chemical bond formation of silica-coupling agent-BR.

• Journal of the Korea Institute of Building Construction
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• v.14 no.3
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• pp.216-222
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• 2014

Chloride attack to reinforced concrete structures located in seaside can cause a serious problem of durability and maintenance during the service life. Corrosion of reinforced steel bars in concrete decreases the bond strength and finally causes the detachment of concrete cover. Polymer cement mortar is usually adopted to repair the deteriorated RC structures because of its strong bonding property. The recovered load-carrying capacity after the repair was simulated by non-linear FEM analysis. The properties of concrete, repairing materials, bonding materials and reinforced bar were used as input data. Four types of redispersible polymer powders were used as components of polymer cement mortar. Pull-off tests were carried out to examine the bond properties such as rigidity and strength. Effects of a corrosion inhibitor and the loss of reinforced bars due to the corrosion were also considered in this study. FEM modeling and analysis were conducted to propose the universal model. Physical bonding in the relationship between repair materials and steel reinforced bar is more dominant than chemical bonding.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.953-958
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• 2010

A laser ablation-molecular beam/reflectron time-of-flight mass spectrometric technique was used to investigate the ion-molecule reactions that proceed within $Ti^+(CH_3COCH_3)_n$ heterocluster ions. The reactions of $Ti^+$ with $CH_3COCH_3$ clusters were found to be dominated exclusively by an oxidation reaction, which produced $TiO^+(CH_3COCH_3)_n$ clusters. These ions were attributed to the insertion of a $Ti^+$ ion into the C=O bond of the acetone molecule within the heteroclusters, followed by $C_3H_6$ elimination. The mass spectra also indicated the formation of minor sequences of heterocluster ions with the formulas $Ti^+(C_3H_4O)(CH_3COCH_3)_n$ and $TiO^+(OH)(CH_3COCH_3)_n$, which could be attributed to C-H bond insertion followed by $H_2$ elimination and to the sequential OH abstraction by the $TiO^+$ ion, respectively. Density functional theory calculations were carried out to model the structures and binding energies of both the association complexes and the relevant reaction products. The reaction pathways and energetics of the $TiO^+\;+\;CH_2CHCH_3$ product channel are presented.

• Restorative Dentistry and Endodontics
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• v.19 no.1
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• pp.159-168
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• 1994

The purpose of this study was to evaluate the shear bond strength of the porcelain laminate specimens according to the surface roughness of the cut enamel of human anterior teeth. Flat enamel surfaces were prepared in 30 extracted human anterior teeth with diamond disc which were divided into two groups. Group 1 Coarse enamel surface group prepared with LVS-3 bur. Group 2 Fine enamel surface group prepared with superfine diamond bur. 30 teeth specimens of two group were stored in normal saline during 24 hours. 30 disk - type porcelain laminate specimens with diameter 4mm and thickness 1mm were made and sand - blasted on internal surface which were to cemented on enamel surface. Porcelain laminate specimens were cemented on enamel surface with Choice Veneer System (Bisco Dental, U.S.A) according to manufacture's instructions. All teeth specimens of two groups were manipulated with same method and stored In normal saline before testing. An Universal Testing machine (Model No.UTM-4206,Instron, U.S.A) was used to apply shear loads in the vertical directed, and the force required for separation was recorded with a cross head speed of 3mm/min and 500kg in full scale. The results were as follow ; 1. The mean shear bond strength of coarse surface group was 36.30kg and that of fine surface group was 44.39 kg, but there was no significant difference in breaking strength of two groups(p>0.05).