• Journal of the Korean Magnetic Resonance Society
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• v.9 no.1
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• pp.67-73
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• 2005

$^{27}AI$ triple quantum magic angle spinning (3QMAS) NMR spectra of several mordenite (MOR) sample were simulated with the point charge model method and compared with experimental 3QMAS spectra. Signal positions from different tetrahedral (T) sites in 3QMAS spectra are mainly governed by local structures of T sites such as T-O-T angles and T-O bond lengths. When preparation methods, cations in addition to Si/Al rations vary, the local structures of T sites in MOR change enough to alter signal patterns in 3QMAS of MOR. This inhibits to study the of Al distribution variation over 4 different T sites in mordenite during process such as dealumination by 3QMAS spectra.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2069-2074
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• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• Korean Journal of Metals and Materials
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• v.49 no.6
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• pp.425-439
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• 2011

A review of the development history of interatomic potential models for ionic materials was carried out paying attention to the way of future development of an interatomic potential model that can cover ionic, covalent and metallic bonding materials simultaneously. Earlier pair potential models based on fixed point charges with and without considering the electronic polarization effect were found to satisfactorily describe the fundamental physical properties of crystalline oxides (Ti oxides, $SiO_2$, for example) and their polymorphs, However, pair potential models are limited in dealing with pure elements such as Ti or Si. Another limitation of the fixed point charge model is that it cannot describe the charge variation on individual atoms depending on the local atomic environment. Those limitations lead to the development of many-body potential models(EAM or Tersoff), a charge equilibration (Qeq) model, and a combination of a many-body potential model and the Qeq model. EAM+Qeq can be applied to metal oxides, while Tersoff+Qeq can be applied to Si oxides. As a means to describe reactions between Si oxides and metallic elements, the combination of 2NN MEAM that can describe both covalent and metallic elements and the Qeq model is proposed.

• Journal of Electrical Engineering and Technology
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• v.4 no.3
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• pp.410-417
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• 2009

The objective of this paper is to study the discharge phenomenon for a point-plane air interval using an original fuzzy logic system. Firstly, a physical model based on streamer theory with consideration of the space charge fields due to electrons and positive ions is proposed. To test this model we have calculated the breakdown threshold voltage for a point-plane air interval. The same model is used to determine the discharge steps for different configurations as an inference data base. Secondly, using results obtained by the numerical simulation of the previous model, we have introduced the fuzzy logic technique to predict the breakdown threshold voltage of the same configurations used in the numerical model and make estimation on the insulating state of the air interval. From the comparison of obtained results, we can conclude that they are in accordance with the experimental ones obtained for breakdown discharges in different point-plane air gaps collected from the literature. The proposed study using fuzzy logic technique shows a good performance in the analysis of different discharge steps of the air interval.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.824-828
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• 2003

Our previous quantum mechanical calculations using polyalanine model systems showed that the monodipolemacrodipoleinteractions selectively stabilize α-helices and make it possible for α-helices to be formed inhydrophobic environment where the solvent effect is not available. The monodipole-macrodipole interactionsin α-helices were studied molecular mechanically using various point-charge systems available. The resultsshow that all the point-charge systems used in the calculations produce the monodipole-macrodipoleinteractions up to about 60% compared to the results of the quantum mechanical calculations. The results ofmolecular mechanical calculations are explained and discussed compared to the results of the quantummechanical calculations.

• Corrosion Science and Technology
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• v.12 no.1
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• pp.40-49
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• 2013

Effects of magnesium and pH on corrosion of aluminum galvanically coupled to iron have studied by using potentio- dynamic and static tests for polarization curves, Mott-Schottky test for analysis of semiconductor property, and GD-AES and XPS for film analysis. Pitting potential was sensitive to magnesium as an alloying element but not to pH, while passive current was sensitive to pH but not to magnesium. It was explained with, instead of point defect model (PDM), surface charge model describing that the ingression of chloride depends on the state of surface charge and passive film at film/solution interface is affected by pH. In addition, galvanic current of aluminum electrically coupled to iron was not affected by magnesium in pH 8.4, 0.2M citrate solution but was increased by magnesium at the solution of pH 9.1. The galvanic current at pH 9.1 increased with time at the initial stage and after the exposure of about 200 minute, decreased and stabilized. The behavior of the galvanic current was related with the concentration of magnesium at the surface. It agreed with the depletion of magnesium at the oxide surface by using glow discharge atomic emission spectroscopy (GD-AES). In addition, pitting potential of pure aluminum was reduced in neutral pH solution where chloride ion maybe are competitively adsorbed on pure aluminum. It was confirmed by the exponential decrease of pitting potential with log of [$Cl^-$] around 0.025 M of [$Cl^-$] and linear decrease of the pitting potential. From the above results, unlike magnesium, alloying elements with higher electron negativity, lowering isoelectric point (ISE), are recommended to be added to improve pitting corrosion resistance of aluminum and its alloys in neutral solutions as well as their galvanic corrosion resistance in weakly basic solutions.

• Structural Engineering and Mechanics
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• v.43 no.6
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• pp.835-845
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• 2012

This paper focuses on the stochastic response analysis of industrial masonry chimneys to surface blast-induced random ground motions by using a three dimensional finite element model. Underground blasts induce ground shocks on nearby structures. Depending on the distance between the explosion centre and the structure, masonry structures will be subjected to ground motions due to the surface explosions. Blast-induced random ground motions can be defined in terms of the power spectral density function and applied to each support point of the 3D finite element model of the industrial masonry system. In this paper, mainly a parametric study is conducted to estimate the effect of the blast-induced ground motions on the stochastic response of a chimney type masonry structure. With this purpose, different values of charge weight and distance from the charge centre are considered for the analyses of the chimney. The results of the study underline the remarkable effect of the surface blast-induced ground motions on the stochastic behaviour of industrial masonry type chimneys.

• Journal of the Korean Institute of Telematics and Electronics D
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• v.36D no.1
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• pp.83-89
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• 1999

A Unified model for the alpha-particle-induced charge collection has been developed. By accounting for funneling and diffusion charges separately, new model accurately describes the dependence of collected charge on junction size, junction bias, injection energy, injection angle, injection point, and trench oxide depth.

• Journal of Power Electronics
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• v.12 no.5
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• pp.778-786
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• 2012

In this paper, a novel scheme for the condition monitoring of lithium polymer batteries is proposed, based on the sigma-point Kalman filter (SPKF) theory. For this, a runtime-based battery model is derived, from which the state-of-charge (SOC) and the capacity of the battery are accurately predicted. By considering the variation of the serial ohmic resistance ($R_o$) in this model, the estimation performance is improved. Furthermore, with the SPKF, the effects of the sensing noise and disturbance can be compensated and the estimation error due to linearization of the nonlinear battery model is decreased. The effectiveness of the proposed method is verified by Matlab/Simulink simulation and experimental results. The results have shown that in the range of a SOC that is higher than 40%, the estimation error is about 1.2% in the simulation and 1.5% in the experiment. In addition, the convergence time in the SPKF algorithm can be as fast as 300 s.

• Journal of Korea Port Economic Association
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• v.22 no.3
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• pp.79-96
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• 2006

In this paper, using the gravity model, I examined that the port traffic in the port of Pusan have been influenced by GDP of South Korea, GDP of trading countries, an agreement on maritime transport, maritime transport charge and the local economic integration, etc. In view of the policy implication based on the result of analysis by the gravity model, the port traffic and the transshipment in the port of Pusan is positively influenced by GDP of South Korea, GDP of trading countries and countries on the way of main sea route(LINE). But it is negatively influenced by maritime transport charge. Especially, when a maritime transport charge goes up 1 percentage point, it is estimated that a transshipment decreases about 0.586-0.895 percentage point. So, a maritime transport charge was found to have more effect on a transshipment than a port traffic(except transshipment).