• Korean Membrane Journal
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• 제4권1호
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• pp.36-40
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• 2002

The diffusion coefficients of ions in the reverse transport system using the carrier mediated membrane were estimated from the diffusional membrane permeabilities and the ion activity in membrane system. In the aqueous alkali metal ions-membrane system diffusional flux of alkali metal ions driven by coupled proton was analyzed. The aqueous phase I contained NaOH solution and the aqueous phase II also contained NaCl and HCl mixed solution. The concentration of Na ions of both phases were $10^{0},\;10^{-1},\;10^{-2},\;5{\times}10^{-1}\;and\;5{\times}10^{-2}\;mol{\cdot}dm^{-3}$ and the concentration of HCI in aqueous phase II was always kept at $1{\times}10^{-1}\;mol{\cdot}dm^{-3}$. Moreover, the carrier concentration in liquid membrane was $10^{-2}\;mol{\cdot}dm^{-3}$. The results indicated that the diffusion coefficients depend strongly on the concentration of both phases electrolyte solution equilibriated with the membrane. The points were interpreted in terms of the energy barrier theory. Furthermore, eliminating the potential terms from the membrane equation was derived.

• 한국세라믹학회지
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• 제48권2호
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• pp.195-199
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• 2011

The effect of copper oxide on migration and interaction of protons in barium zirconate was investigated using density functional theory. One copper atom was substituted for a zirconium atom site, and a proton was added to a $3{\times}3{\times}3$ barium zirconate superstructure. An energy barrier of 0.89 eV for proton migration was the highest among several energy barriers. To investigate the interaction between multiple protons and a copper atom, two protons were added to the superstructure. Various proton positions were determined by the interaction between the two protons and the copper atom.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2009년도 9th International Meeting on Information Display
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• pp.112-114
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• 2009

Charge injection at electrode-organic interfaces is key to the performance, lifetime and stability of organic electronic devices. The link between fundamental material properties and the energy-level alignment at electrode-organic interfaces will be discussed. In addition the impact of the injection barrier height-a parameterization of the energylevel alignment-on device characteristics will also be discussed.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2011년도 자성 및 자성재료 국제학술대회
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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.

• 동의생리병리학회지
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• 제27권6호
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• pp.710-716
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• 2013

The purpose of this study is to observe the movements of Five Mimic-Animal Boxing(FAB) by the "three barrier in the back" of Donguibogam. The subject of this study is observation of the movements of FAB according to practice. The term of training FAB is two years and six months. By the theory of "three barrier in the back" in Donguibogam, we analyzed the movements of FAB. The standard of judgement was the union of the basic point in the arm and leg & the action point in three barrier in the back. The study results were as follows. The movements of FAB operated on the three barrier in the back. The preliminary exercise operated on one, two, trree barrier in the back. And moreover the remainder exercise operated on one, two, trree barrier in the back. The movements of FAB operated on the three barrier in the back for the circulation of vital essence and energy. FAB is the very important Gigong exercise on opening the three barrier in the back.

• 반도체디스플레이기술학회지
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• 제7권3호
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• pp.35-39
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• 2008

We study the interaction of acetone molecule $[(CH_3)_2CO]$ on Si(001) surface using density functional theory. An acetone molecule is adsorbed on a Si atom of the Si dimer of the Si(001) surface. The adsorption of the acetone molecule on the Si atom at lower height between the two Si atoms of the dimer is more favorable than that on the Si atoms at upper height. Then we calculate an energy variation of dissociation and four-membered ring structures of the acetone molecule adsorbed on the Si surface. Total energy difference between the two structures is about 0.05 eV, indicating that the two structures are almost equally stable. Energy barrier exists when a hydrogen atom is dissociated and adsorbed on the other Si atom of the dimer, while energy barrier does not exist when the adsorbed acetone molecule changes to four-membered ring structure, except for the rotation of the acetone molecule along z-direction. Therefore, four-membered ring structure is kinetically more favorable than the dissociation structure when the acetone molecule is adsorbed on the Si(001) surface.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.763-770
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• 2003

The $BH_5$ molecule, which is suggested as an intermediate of the acidolysis of $BH_4^-$, contains a weak two-electron-three-center bond and it requires extremely high-level of theories to calculate the energy and structure correctly. The structures and energies of $BH_5$ and the transition state for the hydrogen scrambling have been studied using recently developed multi-coefficient correlated quantum mechanical methods (MCCMs). The dissociation energies and the barrier heights agree very well with the previous results at the CCSD(T)/ TZ(3d1f1g, 2p1d) level. We have also calculated the potential energy curves for the dissociation of $BH_5$ to $BH_3$ and $H_2$. The lower levels of theory were unable to plot correct potential curves, whereas the MCCM methods give very good potential energy curves and requires much less computing resources than the CCSD(T)/ TZ(3d1f1g,2p1d) level. The potential energy of the $BH_5$ scrambling has been obtained by the multiconfiguration molecular mechanics algorithm (MCMM), and the rates are calculated using the variational transition state theory including multidimensional tunneling approximation. The rate constant at 300 K is 2.1 × $10^9s^{-1}$, and tunneling is very important.

• Bulletin of the Korean Chemical Society
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• 제25권11호
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• pp.1657-1660
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• 2004

Several critical geometries associated with the rearrangement of $CH_3SNO_2\;to\;CH_3SONO$ are calculated with the density functional theory (DFT) method and compared with those of the ab initio molecular orbital methods. There are two probable pathways for this rearrangement, one involving the transition state of an oxygen migration and the other through the homolytic decomposition to radicals. The reaction barrier via the transition state is about 60 kcal/mol and the decomposition energy into radicals about 35 kcal/mol, suggesting that the reaction pathway via the homolytic cleavage to radical species is energetically favorable. Since even the homolytic cleavage requires large energies, the rearrangement reaction is unlikely without the aid of catalysts.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.442-445
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• 2014

In this work, we studied the interactions of the complexes of a DNA base inserted between graphene layers through density functional theory (DFT) calculations. We find that there exists the negligible energy barrier as well as robust and distinguishable electronic fingerprints during the translocation of the DNA bases. Our result shows that the bilayer graphene can be a possible candidate for the future-generation of DNA sequencing device platform.

• Bulletin of the Korean Chemical Society
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• 제27권7호
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• pp.1009-1014
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• 2006

Density functional theory calculations are applied to investigate the intramolecular proton transfer in the tautomers of thymine radical cation and its hydrated complexes with one water molecule. The optimized structures and energies for 6 tautomers and 6 transition states of thymine radical cation are calculated at the B3LYP/6-311++G(d,p) level. It is predicted that the order of relative stability for the keto and enol tautomers of thymine radical cation is the same with that of the neutral thymine tautomers, though the enol tautomers are more stabilized with respect to the di-keto form in the radical cation than in the neutral state. A new channel of proton transfer from >C5-$CH_{3}$ of thymine is found to open and have the lowest energy barrier of other proton transfer processes in thymine radical cation. The roles of hydration are also investigated with thymine-water 1 : 1 complex ions. The presence of water significantly lowers the barrier of the proton transfer, which clearly shows the assisting role of hydration even with one water molecule