• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2005.07a
• /
• pp.568-569
• /
• 2005

한빛 자기거울 장치는 고온 플리즈마 물성을 연구하기 위한 장치로서 플러즈마 밀도 형성을 위한 slot 형 안테나 고주파 가열 시스템이 중앙 진공용기에 설치되어 있다. 본 연구에서는 이러한 고주파 전송선로, 임피던스 정합 network. 장치 임피던스를 포함하는 한빛 장치의 고주파 가열 시스템에 대하여 기존에 정립된 고주파 가열 이론[1]을 기반으로 하여 이론적인 해석만으로 구성된 회로모델을 완성하였다. 임피던스 정합 소자 값들은 임피던스 정합 조건으로 결정함으로써 다양한 장치 및 플라즈마 변수들의 함수로 표현하여 그 의존성을 조사하였다.

• Journal of the Korean Chemical Society
• /
• v.61 no.1
• /
• pp.16-24
• /
• 2017

The adsorption of various atmospheric harmful gases ($CO_x$, $NO_x$, $SO_x$) on graphene-like boron nitride(BN) and aluminum nitride(AlN) sheets was theoretically investigated using density functional theory (DFT) and MP2 methods. The structures were fully optimized at the $B3LYP/6-31G^{**}$ and $CAM-B3LYP/6-31G^{**}$ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the $CAM-B3LYP/6-31G^{**}$ optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error (BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorption process and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for $CO_x$ and $NO_x$ but to be a chemisorption process for $SO_x$.

• Journal of the Korean Chemical Society
• /
• v.61 no.6
• /
• pp.328-338
• /
• 2017

The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of $H_2O_3-H_2O$ cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.

• Journal of the Korean Chemical Society
• /
• v.54 no.4
• /
• pp.363-373
• /
• 2010

Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functional at the B3LYP/6-311++G (d,p) level of theory. The atomic charges were obtained by Mulliken population analysis. Given the reported biological activity, calculated partition coefficients, and electronic and geometric analysis, pentazocine and buprenorphine were chosen as models for proposed analogues. These analogues were then studied and compared with the model molecules. The study reveals that the geometry and electronic structure of the pharmacophore remains consistent in the presence of different substituents. Because the proposed analogues preserve the studied properties of the model molecules, it is likely that these analogues display biological activity.

• Journal of the Korean Electrochemical Society
• /
• v.16 no.3
• /
• pp.177-183
• /
• 2013

As the development of available binder in the harsh conditions is needed, we propose the proper binder for high-voltage lithium-ion secondary batteries based on the quantum chemistry modeling. The optimized structures, HOMO (Highest Occupied Molecular Orbital) energies and ionization potentials of 4 binders, which were considered from monomer to tetramer, were investigated by the semi-empirical and DFT (Density Functional Theory) calculations. The results show that the ionization potential values by calculation tend to be close to the oxidation potentials from the measurement of linear sweep voltametry (LSV). The order of oxidative resistance from high value to low value is following: poly(hexafluropropylene), poly(vinylidene fluoride), poly(methyl acrylate) and poly(acryl amide). Also these results correspond with the experimental values. Thus, we find the reason why HOMO (Highest Occupied Molecular Orbital) energy of PHFP has the highest value than other binders by analysis of HOMO orbital structures.

• The Journal of the Acoustical Society of Korea
• /
• v.20 no.5
• /
• pp.100-109
• /
• 2001

The backscattered sound energy by fish depends on size and physical structure and, most important, on the presence or absence of a swimbladder. Target strength experiments of red seabream (Pagrus major) were conducted by using 38 (split-beam), 120 (split-beam) and 200 kHz (dual-beam) frequencies with live fishes confined in a net-cage and free swimming in tank without the cage, respectively. For 38, 120, and 200 kHz frequencies, target strength equations are expressed as a function of fish length：TS/sub 38kHz/=20 log/sub 1o(l)/-66.41, TS/sub 120kHz/＝20 log/sub 1o(1)/-71.80, and TS/sub 200kHz/＝20 log/sub 1o(1)/-73.94. To test the acoustic models by using Helmholtz-Kirchhoff ray approximation, predictions of target strength based on swimbladder morphometries are compared with target strength measurements. The target strength of whole fish depends on variations in swimbladder morphology than fish body morphology. In the mean time, when the fish is confined in the net cage, scattering length by the backscattered signal matched with the Gaussian PDF, while under the free-swimming condition, scattering length is close to the Rayleigh PDF.

• Journal of the Korea Academia-Industrial cooperation Society
• /
• v.15 no.7
• /
• pp.4475-4481
• /
• 2014

A histogram equalization method have been used traditionally for the image enhancement of low quality images. This uses the transformation function, which is a cumulative density function of an input image, and it has mathematically maximum entropy. This method, however, may yield whitening artifacts. This paper proposes the weighted histogram equalization method based on histogram equalization. It has Weber-Fechner's law for a human's vision characteristics, and a dynamic range modification to solve the problem of some methods, which yield a transformation function, regardless of the input image. Finally, the proposed transformation function was calculated using the weighted average of Weber-Fechner and the histogram equalization transformation functions in a modified dynamic range. The simulation results showed that the proposed algorithm effectively enhances the contrast in terms of the subjective quality. In addition, the proposed method has similar or higher entropy than the other conventional approaches.

• Journal of the Korean Magnetics Society
• /
• v.19 no.5
• /
• pp.157-160
• /
• 2009

We have studied electronic structures and magnetic properties of one dimensional Ge chain nanoclusters using OpenMX method based on densty functional method. The calculation results show the strong antiferromagnetic interaction between Cr and Ge atoms. The magnetic interaction between Ge and Ge atoms are almost antiferromagnetic behaviors. The magnetic exchange interaction are occurred over the sevaral Ge atom layers. The magnitude of this interaction depends number of Ge atom.

• Korean Journal of Materials Research
• /
• v.17 no.12
• /
• pp.637-641
• /
• 2007

The total energy and strength of Mg alloy doped with Al, Ca and Zn, were calculated using the density functional theory. The calculations was performed by two programs; the discrete variational $X{\alpha}\;(DV-X{\alpha})$ method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using $DV-X{\alpha}$. The optimized crystal structures calculated by VASP were compared to the measured structure. The density of state and the energy levels of dopant elements was discussed in association with properties. When the lattice parameter obtained from this study was compared, it was slightly different from the theoretical value but it was similar to Mk, and we obtained the reliability of data. A parameter Mk obtained by the $DV-X{\alpha}$ method was proportional to electronegativity and inversely proportional to ionic radii. We can predict the mechanical properties because $\Delta{\overline{Mk}}$is proportional to hardness.

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