• Bulletin of the Korean Chemical Society
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• v.30 no.4
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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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• v.32 no.10
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• pp.3549-3550
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• 2011

• Nuclear Engineering and Technology
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• v.11 no.4
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• pp.295-301
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• 1979

For thermal-neutron-induced fission of $U^{235}$, nuclear charge distribution in the light part of the primary products has been calculated by using several postulates of charge distribution in the fission fragments. By comparing these values with the experimental results, it is revealed that those models are not appropriate for predicting the nuclear charge distribution in the fission fragments. The variation in the most probable charge, $Z_{P}$, of the isobaric distribution for the fission fragments and the charge for a mass given by unchanged charge density, $Z_{UCD}$, is turned out to be small as a function of mass. The parameter, $Z_{P}$ $-Z_{UCD}$, varies from 0.45 to 0.5 in charge units. The nuclear charge dispersion, $\sigma$, shows about 0.5 charge units for the fission fragments. Neutron odd-even effect in fission products could not be revealed clearly without considering the odd-even effect of prompt neutron emission.

• Bulletin of the Korean Chemical Society
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• v.30 no.5
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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.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.11a
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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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• v.16 no.3
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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.

• Proceedings of the IEEK Conference
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• 2001.10a
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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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• v.29 no.3
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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.

• Clean Technology
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• v.20 no.2
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• pp.130-135
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• 2014

It is investigated that the surface properties of mercaptopyruvic-acid layer formed on gold surfaces may make an effect on the distribution of either gold particle adsorbed to the zirconia surface or vice versa. For the investigation, the atomic force microscope was used to measure the surface forces between the surfaces as a function of the salt concentration and pH value. The forces were quantitatively analyzed with the derjaguin-landau-verwey-overbeek (DLVO) theory to estimate the electrostatic properties, potential and charge density, of the surfaces for each condition of salt concentration and pH value. The estimatedvalue dependence on the salt concentration was explained with the law of mass action, and the pH dependence was interpreted with the ionizable groups on the surface. The salt concentration dependence of the surface properties, found from the measurement at pH 4 and 8, was predictable from the law. It was found that the mercaptopyruvic-acid layer had higher values for the surface charge densities and potentials than the zirconia surfaces at pH 4 and 8, which may be attributed to the ionizedfunctional-groups of the mercaptopyruvic-acid layer.

• Journal of Soil and Groundwater Environment
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• v.20 no.2
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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.