• Journal of the Korean Chemical Society
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• v.29 no.1
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• pp.45-51
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• 1985

Rate constants and activation parameters for the methanolysis of t-butyl halide (t-BuCl, t-BuBr, t-BuI) in various MeOH-DMSO mixtures were measured by conductometric method. Taft's solvatochromic parameters, such as polarity-polarizability(SPP's), ${\pi}^{\ast}$, hydrogen bond donor (HBD) acidity, ${\alpha}$, and hydrogen bond acceptor (HBA) basicity, ${\beta}$ of the solvents, were determined by the so called solvatochromic method using five indicators. The variation of methanolysis rate with the solvent composition was discussed on the basis of the activation parameters and the correlation of the rates with the solvatochromic parameters. It is concluded that the polarity-polarizability, HBD acidity and HBA basicity of the mixtures had an effect on the ionization of t-butyl halide cooperatively, also that the specific interaction between the leaving groups and the solvents, such as ion-dipole and hydrogen bond acceptor-donor interaction, is the most important factor of solvent effects on the stabilization of transition states.

• Applied Chemistry for Engineering
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• v.9 no.6
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• pp.907-913
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• 1998

Corrosion behavior of steel reinforcements embedded in concrete containing various chloride ion concentrations was investigated by an electrochemical impedance spectroscopy(EIS). Chloride ions were introduced into the concrete by dissolving the NaCl and $CaCl_2$ in the water with a given weight of cement. Based on the impedance parameters measured by EIS, more complete equivalent circuit, a schematic physical model, and the mechanism of concrete reinforcement corrosion were suggested. By the implement of experimental impedance parameters obtained from the model with corresponding CNLS-fitting data, the corrosion rate of steel reinforcement with chloride ions could be predicted.

• Journal of the Korean Chemical Society
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• v.41 no.1
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• pp.1-11
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• 1997

Electrode surface reaction on three carbon materials(glassy carbon, synthesized graphite, graphite foil) in 0.5 M K2SO4 electrolyte is investigated by impedance spectroscopy during anodic polarization. The double layer capacitance of the graphite foil electrode is relatively higher than that of other two materials. The change of capacitance parameter C due to chemical adsorption on glassy carbon and synthesized graphite(PVDF graphite) is observed in 0.5 M K2SO4 solution at anodic polarization. In general, the faradic impedance on glassy carbon depends on anodic polarization, and the change of impedance parameter on graphite foil at anodic polarization is not remarkable, because this reaction is controlled by field transport.

• Journal of the Korean Chemical Society
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• v.26 no.6
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• pp.369-377
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• 1982

The technique of combined-measurement of reflectance and ellipsometric parameters was used for studying the anodic film formed on nickel surface in basic solutions. An ellipsometer was automated for transient measurements by way of modulating the plane-polarized light with the Faraday effect. Surface film was formed electrochemically by applying a potential step from the reduction potential range to the passivation range on a polished, high-purity, polycrystalline nickel specimen. From that instant, the changes in the reflectance(r) and the ellipsometric parameters(${\Delta},{\Psi}$) of the surface film were recorded by the automatic ellipsometer. Three exact simultaneous equations including these optical signals, ${\Delta},{\Psi}$ and r were solved numerically with a computer in order to determine the optical properties, n, k, and the thickness, ${\tau}$, of the surface film. From the computed results which showed dependence on pH and time, it was found that passivation of nickel can be effectively attained by surface film thinner than $15{\AA}$ and this passivation film has a small optical absorption coefficient. It seemed that a high pH environment enhances the rate of passivation and is favorable for a denser structure of the surface film. The experimental evidence is in accordance with the hypothesis that the composition of the passive film can be approximated by $Ni(OH)_2$ in the early stage of passivation and that as time passes the composition changes partially toward that of NiO through dehydration.

• Journal of the Korean Magnetics Society
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• v.1 no.1
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• pp.6-11
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• 1991

In order to investigate electronic and magnetic properties of permanent magnets, we have performed self-consistent electronic structure calculations on compounds of rare-earth and transition metals, such as $SmCo_{5},\;NdB_{6},\;NdFe_{5},\;NdFe_{4}B$. Employing the local density LMTO(linearized muffin tin orbital) band method, we have obtained the ground state parameters, such as band structures, density of states, Stoner parameters, and magnetic moments. We have also investigated interactions between d,f-electrons of Nd, Sm rare-earths and d-electrons of Fe, Co transition metals, and the s,p electrons of boron and explored effects of such interactions on the bonding mechanism and the electronic and magnetic structures in these rare-earth compounds.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.39 no.11
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• pp.885-890
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• 2015

Nanomaterials possess unique mechanical, physical, and chemical properties. They are small, and have an ultrahigh surface area, making them suitable for air filter applications. Electrospinning has been recognized as an efficient technique for fabricating polymer nanofibers. In order to determine the optimum manufacturing conditions, the effects of several electrospinning process parameters on the diameter, orientation, and distribution of polyacrylonitrile (PAN) nanofiber are analyzed. To improve interlaminar fracture toughness and suppress delamination in the form of laminated non-woven fibers by using a heat roller, the performances of filter efficiency and pressure drop achieved with PAN nanofiber air filter are evaluated experimentally.

• Journal of the Korean Chemical Society
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• v.41 no.8
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• pp.385-391
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• 1997

Diffusion Coefficient$(D_0)$ and electrode reaction rate Constant$(K_0)$ of Co$(dimethyl bipyridine)_3(ClO_4)_2$ were determined by cyclic voltammetry and chronoamperometry. It was also investigated that the effects of solvent, concentration, and scan rate, etc. on the diffusion coefficient and the temperature effect on the rate constant. The peak currents and diffusion coefficients were dcreased as increasing the viscosity of solvent. Diffusion coefficient was $5.54{\times}10^{-6 }cm^2/sec$ and the reaction rate constant was $2.39{\times}10^{-3 }/s$ at 25$^{\circ}C$. The thermodynamic parameters such as ${\Delta}G^{\neq},\;{\Delta}H^{\neq},\;and\;{\Delta}S$ were calculated from plotting the reaction rate constants versus the solution temperatures. This compound was shown the catalytic effect on the oxygen reduction that the reduction peak current of oxygen was greatly enhanced and the peak potential was shifted to +0.2 volt.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.35 no.6
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• pp.556-561
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• 2022

Computational material science as an application of Density Functional Theory (DFT) to the discipline of material science has emerged and applied to the research and development of energy materials and electronic materials such as semiconductor. However, there are a few difficulties, such as generating input files for various types of materials in both the same calculating condition and appropriate parameters, which is essential in comparing results of DFT calculation in the right way. In this tutorial status report, we will introduce how to create crystal structures and to prepare input files automatically for the Vienna Ab initio Simulation Package (VASP) and Gaussian, the most popular DFT calculation programs. We anticipate this tutorial makes DFT calculation easier for the ones who are not experts on DFT programs.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.39 no.6
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• pp.541-548
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• 2015

We study the structural and functional characteristics of zinc oxide (ZnO) nanostructures that are grown on carbon nanotube (CNT) constructs via step-wise chemical vapor deposition (CVD). First, we optimize the CVD process to directly grow ZnO nanostructures on CNTs by controlling the growth temperature below $600^{\circ}C$, where CNTs can be sustained in a ZnO-growing oxidative atmosphere. We then investigate how the morphology and areal density of ZnO nanostructures evolve depending on process parameters, such as pressure, temperature, and gas feeding composition, while focusing on the effect of underlying CNT topology on ZnO nucleation and growth. Because various types of ZnO nanostructures, including nanowires, nanorods, nanoplates, and polycrystalline nanocrystals, can be conformally formed on highly conductive CNT platforms, this electrically addressable three-dimensional hybrid nanoarchitecture may better meet a wide range of nanoelectronic application-specific needs.

• Journal of the Korean Chemical Society
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• v.48 no.3
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• pp.254-260
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• 2004

The reaction rates of para-substituted benzoyl chlorides ($p-CH_3$, p-H, $p-NO_2$) with pyridine have been measured employing the conductometry method in acetonitrile. The pseudo first-order and second-order rate constants were determined at various pressures and temperatures. The activation parameters (${\Delta}V{\ddagger},\;{\Delta}{\beta}{\ddagger},\;{\Delta}H{\ddagger},\;{\Delta}S{\ddagger},\;{\Delta}G{\ddagger}$) and the Hammett ${\rho}$-values are determined from the values of rate constant. The values of ${\Delta}V{\ddagger},\;{\Delta}{\beta}{\ddagger}\;and\;{\Delta}S{\ddagger}$ are all negative. The Hammett ${\rho}$-values are positive for the substrate (${\rho}_Y$) over the given pressure range. The results of kinetic studies, for the pressure and substituent changes, show that these reactions are proceeded by a typical $SN_2$reaction mechanism and its bond formation is favored with elevating pressure.