• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.787-790
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• 2009

The predictions of the radical reaction sites for phenol, 2-, 3- and 4-chlorophenols (CPs) and 4-chloronitrobenzene (CNB) were studied by atomic charge distribution calculations. The atomic charge distributions on each atom of these molecules were obtained using the CHelpG and MK (Merz-Kollman/Singh) methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained hydroxyl addition site(s) and the calculated atomic charges on carbon atoms of phenol and CPs, we found that hydroxyl substitution by oxidation reaction mainly occurred to the carbon(s) with high atomic charges. With these results, we were easily able to predict the position(s) of the ·OH reaction site(s) of phenol, CPs and CNB through atomic charge distribution calculations.

• Bulletin of the Korean Chemical Society
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• 제32권10호
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• pp.3549-3550
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• 2011

• Nuclear Engineering and Technology
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• 제11권4호
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• pp.295-301
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• 1979

열중성자에 의한 $U^{235}$의 핵분열 시에 가벼운 쪽 핵분열 생성물의 핵전하 분포를 질량수에 따라 계산했다. 1차 핵분열 생성물의 핵전하 분포를 계산해서 실험치와의 비교를 통해, 지금까지 게시된 핵분열 조각의 핵전하 분포를 결정하는 이론의 타당성을 검토한 결과 어느 이론도 핵분열 조각의 핵전하 분포를 정확하게 기술할 수 없는 것이 판명됐다. 핵분열 조각의 최빈전하 ($Z_{P}$)와 불변전하밀도($Z_{UCD}$, UCD : Unchanged Charge Density)와의 차이는 0.45~0.5 사이로 질량수에 따라 크게 변동하지 않음을 보여준다. 핵분열 조각의 핵전하 분포에서 분산도를 나타내는 표준편차 ($\sigma$)는 ~0.5의 값을 갖는 것으로 나타났다. 핵분열 생성물에서 중성자의 Odd-Even 효과가 나타나려면, 즉발중성자 방출확률에도 Odd-Even 효과가 나타나야 한다는 결론을 얻었다.

• Bulletin of the Korean Chemical Society
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• 제30권5호
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• pp.1061-1066
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• 2009

Two fluoro-substituted 2-pyrazoline derivatives, 1-phenyl-3-(4-methoxyphenyl)-5-(4-fluorophenyl)-2-pyrazoline (1) and 1-phenyl-3-(4-methoxyphenyl)-5-(2-fluoro-phenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV-Vis and fluorescence spectra. The crystal structure of 1 has been determined by X-ray single crystal diffraction. For the two compounds, density functional theory (DFT) calculations of the structures and natural population atomic charge analysis (NPA) have been performed at B3LYP/6-311G** level of theory. By using TD-DFT method, electron spectra of 1 and 2 have been predicted, which are very approximate with the experimental ones. Comparative studies on 1 and 2 indicate that the location change of fluorine atom in 5-position phenyl ring of 2-pyrazoline does not make significant change of geometries and electronic transition bands, but it leads to evident change of atomic charge distributions and peak intensities of UV and fluorescence spectra.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2008년도 추계학술대회 논문집 Vol.21
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• pp.368-368
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• 2008

Ion implantation has been widely developed during the past decades to become a standard industrial tool. To comply with the growing needs in ion implantation, innovative technology for the control of ion beam parameters is required. Beam current, beam profile, ion fractions are of great interest when uniformity of the implant is an issue. Especially, it is important to measure the spatial distribution of beam power and also the energy distribution of accelerated ions. This energy distribution is influenced by the proportion of mass for ion in the plasma generator(ion source) and by charge exchange and dissociation within the accelerator structure and also by possible collective effects in the neutralizer which may affect the energy and divergence of ions. Hydrogen atom has been the object of a good study to investigate the energy distribution. Hydrogen ion sources typically produce multi-momentum beams consisting of atomic ion ($H^+$) and molecular ion ($H_2^+$ and $H_3^+$). In the beam injector, the molecular ions pass through a charge-exchanges gas cell and break up into atomic with one-half (from $H_2^+$) or one-third (from $H_3^+$) according to their accelerated energy. Burrell et al. have observed the Doppler shifted lines from incident $H^+$, $H_2^+$, and $H_3^+$ using a Doppler shift spectroscopy. Several authors have measured the proportion of mass for hydrogen ion and deuterium using an ion source equipped with a magnetic dipole filter. We developed an ion implanter with 50-KeV and 20-mA ion source and 100-keV accelerator tube, aiming at commercial uses. In order to measure the proportion of mass for ions, we designed a filter system which can be used to measure the ion fraction in any type of ion source. The hydrogen and helium ion species compositions are used a filter system with the two magnets configurations.

• Transactions on Electrical and Electronic Materials
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• 제16권3호
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• pp.130-134
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• 2015

This research proposes the use of a composition modulated (ZrO₂)_x(Al₂O₃)_1-x film as a charge trapping layer for charge trap flash memory; this is possible when the Zr (Al) atomic percent is controlled to form a variable bandgap as identified by the valence band offsets and electron energy loss spectrum measurements. Compared to memory devices with uniform compositional (ZrO₂)_0.1(Al₂O₃)_0.9 or a (ZrO₂)_0.92(Al₂O₃)_0.08 trapping layer, the memory device using the composition modulated (ZrO₂)_x(Al₂O₃)_1-x as the charge trapping layer exhibits a larger memory window (6.0 V) at the gate sweeping voltage of ±8 V, improved data retention, and significantly faster program/erase speed. Improvements of the memory characteristics are attributed to the special energy band alignments resulting from non-uniform distribution of elemental composition. These results indicate that the composition modulated (ZrO₂)_x(Al₂O₃)_1-x film is a promising candidate for future nonvolatile memory device applications.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2001년도 The 6th International Symposium of East Asian Resources Recycling Technology
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• pp.459-465
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• 2001

The work was initiated to investigate the electrokinetic properties of a MF membrane using streaming potential measurement when oil emulsion was separated. The original and the surface modified PP membrane were examined by using flux and streaming potentials for the characterization of fouling phenomena of the PP membrane. The membrane surface was modified by a radiation grafting technique. The streaming potentials of the PP membranes were varied the charge distribution modifying by changing the pH, ionic strength, and concentrations the surfactants in oil emulsion. The shiftness to the more positive values of isoelectric point of the PP membrane was significant especially in the presence of surfactants or the surface modification.

• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.546-550
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• 2008

The title compound of nicotinato lead(II) complex [Pb$(C_5H_4NCOO)_2$] has been optimized at B3LYP/LANL2DZ and HF/LANL2DZ levels of theory. The calculated results show that the lead(II) ion adopts 2- coordinate geometry, which is the same as its crystal structure and different from the 4-coordinate geometry of isonicotinato lead(II) complex. Atomic charge distributions indicate that during forming the title compound, each nicotinic acid ion transfers their negative charges to central lead(II) ion. The electronic spectra calculated by B3LYP/LANL2DZ level show that there exist two absorption bands, which have some red shifts compared with those of isonicotinato lead(II) complex and the electronic transitions are mainly derived from intraligand $\pi$ -$\pi$ transition and ligand-to-metal charge transfer (LMCT) transition. CIS-HF method is not suitable for the system studied here. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained. The second order optical nonlinearity was calculated, and the molecular hyperpolarizability was $1.147754{\times}10^{-30}$ esu.

• 청정기술
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• 제20권2호
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• pp.130-135
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• 2014

지르코니아 표면에 흡착되는 금 입자의 분포 또는 그 반대 경우의 분포에 영향을 끼칠 수도 있는 정전기적 상호작용과 금 입자를 코팅한 메르캡토파이러빅산(mercaptopyruvic-acid)층의 표면물성을 규명하였다. 이를 위하여, 원자힘현미경(atomic force microscope)으로 메르캡토파이러빅산층 표면과 지르코니아표면 사이의 표면힘을 염농도와 pH값에 따라 측정하였다. 측정된 힘은 derjaguin-landau-verwey-overbeek (DLVO) 이론으로 해석되어 표면의 포텐셜과 전하밀도들이 정량적으로 산출되었다. 이 특성들이 염농도와 pH에 대하여 나타내는 의존성을 질량보존의 법칙으로 기술하였다. pH 8 조건에서 실험으로 산출된 표면 특성의 염농도 의존성은 이론적으로 예측했던 결과와 일치하는 것으로 관찰되었다. 메르캡토파이러빅산층의 표면이 지르코니아 표면보다 높은 포텐셜과 전하밀도를 갖는 것이 발견되었는데, 이는 메르캡토파이러빅산 층의 이온화-기능-그룹에 기인한 것으로 생각된다.

• 한국지하수토양환경학회지:지하수토양환경
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• 제20권2호
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• pp.41-46
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• 2015

The drag of the excess charge in an electrical double layer at the solid fluid interface due to water flow induces the streaming current, i.e., the streaming potential (SP). Here we introduce a sandbox experiment to study this hydroelectric coupling in case of a tracer test. An acrylic tank was filled up with homogeneous sand as a sand aquifer, and the upstream and downstream reservoirs were connected to the sand aquifer to control the hydraulic gradient. Under a steady-state water flow condition, a tracer test was performed in the sandbox with the help of peristaltic pump, and tracer samples were collected from the same interval of five screened wells in the sandbox. During the tracer test, SP signals resulting from the distribution of 20 nonpolarizable electrodes were measured at the top of the tank by a multichannel meter. The results showed that there were changes in the observed SP after injection of tracer, which indicated that the SP was likely to be related to the solute transport.