• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.2962-2968
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• 2009

The photodissociation dynamics of 1,2-bromochloroethane ($C_2H_4BrCl$) was investigated near 234 nm. A two-dimensional photofragment ion-imaging technique coupled with a [2+1] resonance-enhanced multiphoton ionization scheme was utilized to obtain speed and angular distributions of the nascent Br($^2P_{3/2}$) and Br${\ast}($^2P_{1/2}$) atoms. The total translational energy distributions for the Br and Br${\ast}$ channels were well characterized by Gaussian functions with average translational energies of 100 and 84 kJ/mol, respectively. The recoil anisotropies for the Br and Br${\ast}$ channels were measured to be ${\beta}$ = 0.49 ${\pm}$ 0.05 for Br and 1.55 ${\pm}$ 0.05 for Br${\ast}$. The relative quantum yield for Br${\ast}$ was found to be ${\Phi}_{Br{\ast}}$ = 0.33 ${\pm}$ 0.03. The probability of nonadiabatic transition between A' states was estimated to be 0.46. The relevant nonadiabatic dynamics is discussed in terms of interaction between potential energy surfaces in Cs symmetry.

• Journal of the Microelectronics and Packaging Society
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• v.26 no.4
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• pp.113-118
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• 2019

In this study, we investigated the growth of single-crystallinity α-Ga₂O₃ thin films on c-plane sapphire substrates using halide vapor pressure epitaxy. We also found the optimal growth conditions to suppress the phase transition of α-Ga₂O₃. Our results confirmed that the growth temperature and partial pressure of the reactive gas greatly influenced the crystallinity. The optimal growth temperature range was about 460~510℃, and the α-Ga₂O₃ thin films with the highest crystallinity were obtained at a III/VI ratio of 4. The thickness and surface morphology of the thin films was observed by scanning electron microscopy. The film thickness was 6.938 ㎛, and the full width at half maximum of the ω-2θ scan rocking curve was as small as 178 arcsec. The optical band gap energy obtained was 5.21 eV, and the films were almost completely transparent in the near-ultraviolet and visible regions. The etch pit density was found to be as low as about 6.0 × 10⁴ cm^-2.

• Bulletin of the Korean Chemical Society
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• v.34 no.5
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• pp.1525-1529
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• 2013

Pseudo-first-order rate constants ($k_{obsd}$) have been measured spectrophotometrically for the nucleophilic substitution reactions of 2-pyridyl thionobenzoate (5b) with alkali-metal ethoxides (EtOM, $M^+=Li^+$, $Na^+$, $K^+$, and 18-crown-6-ether complexed $K^+$) in anhydrous ethanol at $25.0{\pm}0.1^{\circ}C$. The plots of $k_{obsd}$ vs. $[EtOM]_o$ curve upward regardless of the nature of the $M^+$ ions, while those of $k_{obsd}/[EtO^-]_{eq}$ vs. $[EtO^-]_{eq}$ are linear with a positive intercept. Dissection of $k_{obsd}$ into $k_{EtO^-}$ and $k_{EtOM}$ (i.e., the second-order rate constants for the reactions with the dissociated $EtO^-$ and ion-paired EtOM, respectively) has revealed that the ion-paired EtOM is more reactive than the dissociated $EtO^-$, and $M^+$ ions catalyze the reactions in the order $K^+$ < $Na^+$ < $Li^+$ < 18C6-complexed $K^+$. The plot of log $k_{EtOM}$ vs. $1/r_{Stokes}$ results in an excellent linear correlation, indicating that the reactions are catalyzed by the solvated $M^+$ ions but not by the bare $M^+$ ions. The reactions of 5b with EtOM have been concluded to proceed through a six-membered cyclic TS, in which the solvated $M^+$ ions increase the electrophilicity of the reaction center and the nucleofugality of the leaving group.

• Journal of the Korean Chemical Society
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• v.33 no.1
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• pp.31-36
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• 1989

The second-order rate constants for the nucleophilic substitution reactions of para-substituted benzyl nitrates with para-substituted anilines in acetonitrile were conductometrically determined. Hammett ${\rho}$x and ${\rho}$y values and Bronsted ${\beta}$ values were obtained from these kinetic data. The reactions of Benzyl nitrates with the series of anilines showed linear Hammett plots with negative slopes. For the change of substituents in the benzyl nitrates, nonlinear Hammett plots with a concave upwards curve were obtained. We applied the potential energy surface and the quantum mechanical models in order to examine the transition state variations caused by changes in substituents on the nucleophile and the substrate. The results showed that the reaction was proceeded via the $S_{N}2$-type reaction mechanism in which the extent of bond-formation was greatly changed depending on the property of the substituents in substrate.

• Proceedings of the Korean Magnestics Society Conference
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• 2011.12a
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• pp.14-14
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• 2011

Limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of magnetic properties and electronic structures of Pt segregated $Pt_3Ni$ (111) surface during adsorption of oxygen molecule on it. The first principle method based on density functional theory (DFT) is carried out. Nonmagnetic Pt has induced magnetic moment due to strong hybridization between Ni 3d and Pt 5d. It is found that an oxygen molecule prefers bridge site with Pt rich subsurface environment for adsorption on the surface of Pt segregated $Pt_3Ni$ (111). It is seen that there is very small charge transfer from $O_2$ to Pt. The curve of energy versus magnetic moment of the oxygen explains the magnetic moments in transition states. We found the dissociation barrier of 1.07eV significantly higher than dissociation barrier 0.77eV on Pt (111) suggesting that the dissociation is more difficult on Pt segregated $Pt_3Ni$ (111) surface. The spin polarized densities of states are presented in order to understand electronic structures of Pt and $O_2$ during the adsorption in detail.

• Journal of the Korean Society for Railway
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• v.7 no.4
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• pp.332-338
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• 2004

The two projects about the high speed train have been performed in Korea, one project is the commercial run of high speed train(KTX) from Seoul to Busan and the other is the development of original high speed train(HSR 350x). As the successful results, the service run of KTX had been launched on the 1st of April, 2004 and HSR 350x had been fabricated in June, 2002 and has been tested in the Kyoungbu line and Honam line since then. The railway has the track irregularities which cause vibrations, such as rail joints, turnout, level crossing, transition curves and super-elevation ramps, and variations in the track level(z-axis) and the gauge(y-axis). Generally, the ride comfort for railway is evaluated by using the vibrations. In this paper, the ride comfort indices according to mc 513R and ISO 10056 have been reviewed when the high-speed trains are operated on both Kyoungbu line and Honam line. Also, the ride characteristics for KTX and HSR 350x on the high speed line and the conventional line have been analyzed and evaluated. The results show that the high-speed train has no problem from the viewpoint of the comfort ride on the high speed line and the conventional line and the ride index for HSR 350x is same as that for KTX in the high speed(300 km/h).

• Bulletin of the Korean Chemical Society
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• v.18 no.12
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• pp.1274-1280
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• 1997

The photodissociation dynamics of CH2I2 has been studied at 304 nm by state-selective photofragment translational spectroscopy. Velocity distributions, anisotropy parameters, and relative quantum yields are obtained for the ground I(2P3/2) and spin-orbit excited state I*(2P1/2) iodine atoms, which are produced from photodissociation of CH2I2 at this wavelength. These processes are found to occur via B1 ← A1 type electronic transitions. The quantum yield of I*(2P1/2) is determined to be 0.25, indicating that the formation of ground state iodine is clearly the favored dissociation channel in the 304 nm wavelength region. From the angular distribution of dissociation products, the anisotropy parameters are determined to be β(I)=0.4 for the I(2P3/2) and β(I*)=0.55 for the I*(2P1/2) which substantially differ from the limiting value of 1.13. The positive values of anisotropy parameter, however, show that the primary processes for I and I* formation channels proceed dominantly via a transition which is parallel to I-I axis. The above results are interpreted in terms of dual path formation of iodine atoms from two different excited states, i.e., a direct and an indirect dissociation via curve crossing between these states. The translational energy distributions of recoil fragments reveal that a large fraction of the available energy goes into the internal excitation of the CH2I photofragment; < Eint > /Eavl=0.80 and 0.82 for the I and I* formation channels, respectively. The quantitative analysis for the energy partitioning of available energy into the photofragments is used to compare the experimental results with the prediction of direct impulsive model for photodissociation dynamics.

• Computers and Concrete
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• v.23 no.3
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• pp.161-170
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• 2019

This paper aims at presenting a numerical method for estimating the elastic modulus of recycled concrete with crushed aggregates. In the method, polygonal aggregates following a given sieve curve are generated, and placed into a square simulation element with the aid of the periodic boundary condition and the overlap criterion of two polygonal aggregates. The mesostructure of recycled concrete is reconstructed by embedding an old interfacial transition zone (ITZ) layer inside each recycled aggregate and by coating all the aggregates with a new ITZ layer. The square simulation element is discretized into a regular grid and a representative point is selected from each sub-element. The iterative method is combined with the fast Fourier transform to evaluate the elastic modulus of recycled concrete. After the validity of the numerical method is verified with experimental results, a sensitivity analysis is conducted to evaluate the effects of key factors on the elastic modulus of recycled concrete. Numerical results show that the elastic modulus of recycled concrete increases with the increase of the total aggregate content and the elastic moduli of old and new ITZ but decreases with increasing the replacement ratio of recycled aggregate and the thicknesses of old and new ITZ. It is also shown that, for a replacement ratio of recycled aggregate smaller than 0.3, the elastic modulus of recycled concrete is reduced by no more than 10%.

• Computers and Concrete
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• v.24 no.3
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• pp.207-222
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• 2019

This paper has presented an effective and accurate meso-scale finite element model for simulating the fracture process of concrete under compression-shear loading. In the proposed model, concrete is parted into four important phases: aggregates, cement matrix, interfacial transition zone (ITZ), and the initial defects. Aggregate particles were modelled as randomly distributed polygons with a varying size according to the sieve curve developed by Fuller and Thompson. With regard to initial defects, only voids are considered. Cohesive elements with zero thickness are inserted into the initial mesh of cement matrix and along the interface between aggregate and cement matrix to simulate the cracking process of concrete. The constitutive model provided by ABAQUS is modified based on Wang's experiment and used to describe the failure behaviour of cohesive elements. User defined programs for aggregate delivery, cohesive element insertion and modified facture constitutive model are developed based on Python language, and embedded into the commercial FEM package ABAQUS. The effectiveness and accuracy of the proposed model are firstly identified by comparing the numerical results with the experimental ones, and then it is used to investigate the effect of meso-structure on the macro behavior of concrete. The shear strength of concrete under different pressures is also involved in this study, which could provide a reference for the macroscopic simulation of concrete component under shear force.

• Mass Spectrometry Letters
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• v.10 no.1
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• pp.38-42
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• 2019

Damaurone D belongs to the genus Rosa and is a traditional medicinal product used for the treatment of depression, inflammation, and infectious diseases. The purpose of this study was to develop a simple liquid chromatography-tandem mass spectrometry method for the detection of damaurone D in rat plasma and to demonstrate its application in pharmacokinetic studies. Damaurone D and berberine (internal standard) were extracted with acetonitrile using a protein precipitation method. Mass transition was monitored in multiple reaction monitoring mode at m/z $323.2{\rightarrow}267.0$ for damaurone D and m/z $336.1{\rightarrow}320.0$ for berberine in positive ion mode. Analytical validation was conducted by evaluating the specificity, linearity, accuracy, precision, matrix effect, extraction recovery, and stability. The calibration curves were linear over 2-1000 ng/mL. The intra- and inter-day precision and accuracy of quality control samples were 4.79-13.33% and 86.23-102.75%, respectively. The matrix effect and extraction recovery were 96.11-98.47% and 96.11-102.25%, respectively. In the pharmacokinetic study after intravenous administration of damaurone D at a dose of 3 mg/kg in rats, the area under the curve and clearance of damaurone D in rat plasma were $16750.26{\pm}2676.10min{\cdot}ng/mL$ and $182.44{\pm}31.36mL/min/kg$, respectively.