• 한국자기공명학회논문지
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• 제9권1호
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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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• 제28권11호
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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.

• 대한금속재료학회지
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• 제49권6호
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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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• 제4권3호
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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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• 제24권6호
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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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• 제12권1호
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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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• 제43권6호
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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.

• 전자공학회논문지D
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• 제36D권1호
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• pp.83-89
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• 1999

알파 입자의 입사에 의하여 생성된 전하중 접합으로 수집되는 전하량을 예측할 수 있는 통합 모델을 개발하였다. 이 모델은 funneling과 diffusion에 의한 전하 수집 현상을 모두 고려함으로써 접합 면적, 접합 전압 알파 입자의 입사 에너지, 입사 각도, 입사점의 위치, 그리고 접합간 격리에 사용되는 트랜치 산화막 깊이의 변화에 따른 수집전하량의 변화를 정확하게 예측할 수 있다.

• Journal of Power Electronics
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• 제12권5호
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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.

• 한국항만경제학회지
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• 제22권3호
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• pp.79-96
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• 2006

본 연구에는 국제무역이론에서 자주 이용되고 있는 중력모형을 이용하여 시계열 분석에서 고려되지 못한 항만입지(주간선항로상의 위치여부), 항만비용(해상운송비용), 지역경제협력(ASEAN, EU, NAFTA) 등을 시계열 자료와 결합하여 부산항의 해상물동량을 추정하였다. 부산항의 수출입물동량에 대한 분석 결과를 살펴보면, 두 나라간의 거리에 (-) 영향을 받고, 우리나라와 교역상대국 GDP의 합에 대해서는 (+) 효과를 나타내는 것으로 분석되었다. 교역상대국이 주 간선항로 위치 여부(LINE)와 해운협정 체결(ARG) 여부는 (+) 부호를 나타내며 통계적으로 유의한 결과를 얻었다. 해상운송비용의 경우는 해상운임이 1% 포인트 상승하면 부산항의 수출입물동량은 0.323에서 0.490% 정도 감소하는 것으로 분석되었다. 부산항의 입출항 환적물동량에 대한 분석 결과, 우리나라와 교역상대국 GDP의 합은 (+)의 호과를 나타내는 것으로 분석되었으며 주간선항로의 위치변수(LINE)는 (+)의 부호를 나타내고 통계적으로도 유의한 것으로 나타났다. 해상운송비용은 1% 포인트 상승하면 부산항의 환적 물동량이 약 0.586에서 0.895 가량 감소하는 것으로 분석되었다. 지역경제협력체인 EU에 대해서는 수출입과 환적물동량 모두에서 (-)의 부호를 나타내었고 ASEAN은 환적물동량에서 (+)의 부호를 나타내며 통계적으로 유의한 결과를 얻었다.