• The Journal of Korean Institute of Communications and Information Sciences
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• v.39C no.4
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• pp.370-379
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• 2014

Recently, the interest in optical network with multifiber link is continuing to rise since the network traffic has been growing exponentially. However, growing traffic in network leads to increasing the energy consumption of the network equipment. In this paper, we propose a dynamic routing and wavelength assignment (RWA) algorithm based on V-like cost function and layered graph to improve energy efficiency in IP over WDM network with multifiber link. The V-like cost function is used to decide the fiber cost according to the number of used wavelengths. The layered graph with multifiber link is used to select the energy efficient route and wavelength. The proposed RWA algorithm is compared and analyzed with conventional algorithm in view of average power consumption and blocking probability through OPNET modeler.

• Journal of the Korean Electrochemical Society
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• v.14 no.3
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• pp.145-151
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• 2011

ZnSe, as a II-VI compound semiconductor which has a wide band gap in the visible region is applicable to the various fields such as laser diode, display and solar cell. By using the electrochemical deposition method, ZnSe thin film was synthesized on the ITO glass substrate. The synthesis of ZnSe grains and their structure having zinc blende shape were verified through the analysis of XRD and SEM. UV spectrophotometric method determined the band gap as the value of 2.76 eV. Applying the DFT (Density Functional Theory) in the molecular dynamics, the band structure of ZnSe grains was analyzed. For ZnSe grains with zinc blende structure, the band structure and its density of state were simulated using LDA (Local Density Approximation), PBE (Perdew Burke Ernzerhof), and B3LYP (Becke, 3-parameter, Lee-Yang-Parr) functionals. Among the calculations of energy band gap upon each functional, the simulated one of 2.65 eV based on the B3LYP functional was mostly near by the experimental measurement.

• Journal of the Korean Chemical Society
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• v.64 no.6
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• pp.334-344
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• 2020

The adsorption of various atmospheric harmful gases (COx, NOx, SOx) on graphene-like Germanene 2D sheet was theoretically investigated using density functional theory(DFT) method. The structures were fully optimized at the B3LYP/cc-pvDZ and CAM-B3LYP/cc-pvDZ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The adsorptions of gases on the Germanene sheet were predicted to be a physisorption process for CO, CO2, NO, and SO2 gases but to be a chemisorption process for NO2, SO, and SO2 gases.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 1997.10a
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• pp.572-575
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• 1997

The embedded atom method based on density functional theory was developed as a new means for calculating ground state properties of realistic metal system by Murray S. Daw, Stephen M. Foiles and Michael I. Baskes. In the paper, we had corrected constitutive formulae and parameters on the nickel for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the nickel on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and sublimation energy, show good agreement with Daw's simulation data and with experimental data.

• 한국태양에너지학회:학술대회논문집
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• 2012.03a
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• pp.217-221
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• 2012

Over the last decade, performances of low temperature fuel cells are substantially improved by developing highly active Pt-M alloy catalysts. The electrochemical stability of those catalysts, however, still does not meet the commercial grade for fuel cells to be long-term power sources of electrical vehicles. To unveil a major mechanism causing such weak durability, we extensively utilize ab-initio computations on nano-scale Pt-Co alloy catalysts and analyze thermodynamically the most stable structure as a function of compositional variation. Our results indicate that there is a certain feature governing the particle distribution of a specific alloy element on the nano-scale catalysts, which aggravates the electrochemical degradation.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.388-391
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• 2015

본 연구에서는 탄소로 이루어진 그래핀과 붕소와 질소의 합성물인 h-BN을 적절하게 섞어, 밴드갭(band gap)의 변화를 범밀도함수이론(DFT)을 통하여 설계하려고 한다. 본 연구에서 태양전지의 가장 높은 효율을 가지기 위한 밴드갭 1.2eV 가지는 모델을 설계하려고 한다. Armchair 방향으로 B와 N을 도핑을 하여 width에 따른 Nanorribbons 형태를 만들어 밴드갭(band gap)의 변화를 살펴 볼 것이다. 그래핀과 h-BN을 각각 고정시키며 다른 한쪽의 width를 늘리면서 밴드갭(band gap)의 변화도 살펴 볼 것이다. 그래핀와 h-BN의 비가 5:3일 때 1.14eV로 가장 1.2eV에 비슷하게 나왔고 3:5일 때 1.12eV로 그 다음으로 가장 가까운 결과를 얻을 수 있엇다. 또한 비슷한 밴드갭을 가지더라도 그러한 원자 구조가 얼마나 안정적인지를 알기 위해 cohesive 에너지를 계산 할 것이다. 이러한 결과로 인해 태양에너지 연구에 큰 이바지를 할 수 있다.

• Transactions of the Korean hydrogen and new energy society
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• v.15 no.4
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• pp.257-265
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• 2004

Numerical analysis, as EAM(Embedded Atom Method), in the atomic level is necessary to analyze the relation between the hydrogen and hydrogen absorption metals. EAM established on density functional theory was developed as a new means for calculating various properties and phenomena of realistic metal systems. In this study, we had constructed the EAM program from constitutive formulae and parameters of the hydrogen, nickel and palladium for the purpose of predicting the expansion behavior on hydrogen absorbing. In result, not only the ground state properties of metals but also lattice constants and the volume expansion ratio of metal hydrides show good agreement with Daw's data and experiment data.

• Journal of the Mineralogical Society of Korea
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• v.28 no.2
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• pp.127-133
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• 2015

Li-bearing muscovite is commonly found along with trioctahedral lepidolite in granitic pegmatites. Structurally, $Li^+$ ions can replace $K^+$ ions in the interlayer (Int) of muscovite or incorporate into vacancies of the dioctahedral sheet (Sub). However, detailed mechanism of the lithium incorporation into muscovite is challenging to investigate using experimental techniques alone. In the current study, density functional theory (DFT) has been applied to examine the crystal structure and energy variation when $Li^+$ resides in the interlayer or the octahedral sheet. Depending on the position of $Li^+$ (i.e., Int vs. Sub), DFT showed significant differences in the mica's structures such as lattice parameters, sheet thickness, interlayer separation, and OH angles with respect to the ab plane. DFT further showed that, in pure muscovite, $Li^+$ has a lower energy when it is located in Int than Sub. By contrast, in the case of $Fe^{2+}$ substitution into the octahedral sheet, $Li^+$ has a lower energy in Sub than in Int. These results imply that $Li^+$ incorporates into the Al octahedral sheets only when the octahedral sheets possess structural charges, suggesting cation substitution in the octahedral sheets plays an important role in the Li incorporation mechanism into muscovite. They can also explain the experimental observation about the positive relationship between $Fe^{2+}$ and $Li^+$ amounts in Li-bearing muscovite.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.38 no.1
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• pp.58-63
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• 2010

In this paper, we propose a simple technique for the detection of a frequency jump in the GPS clock behavior. GPS satellite atomic clocks have characteristics of a second order polynomial in the long term and a non-periodic frequency drift in the short term, showing a sudden frequency jump occasionally. As satellite clock anomalies influence on GPS measurements, it requires to develop a real time technique for the detection of the clock anomaly on the real-time GPS precise point positioning. The proposed technique is based on Teager energy which is mainly used in the field of various signal processing for the detection of a specific signal or symptom. Therefore, we employed the Teager energy for the detection of the jump phenomenon of GPS satellite atomic clocks, and it showed that the proposed clock anomaly detection strategy outperforms a conventional detection methodology.

• Journal of the Korean Chemical Society
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• v.53 no.5
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• pp.499-504
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• 2009

Metals have often played important roles to some enzymatic reactions that are essential to biological processes. Therefore many scientists have studied the reaction mechanisms of catalytic reactions in metaloenzymes for many years. Methane MonoOxygenase (MMO) is an enzyme that oxidize methane to methyl alcohol. Recently Tolman et al. studied a model reaction for MMO, which is a hydroxide transfer reaction in Bis-($\mu$-oxo)-dicopper complex, and suggested several possible mechanisms. Later a two-step mechanism, which is hydrogen transfer followed by hydroxide rebound, was proposed from theoretical studies. In this study we calculated the reactant, product, and the transition state structures, and energetics of the first hydrogen transfer reaction using various DFT methods including recently developed the MO6 family of DFT, namely, MO6, MO6L, and MO6-2X. We found that the M06/6-31G(d,p)/LANL2DZ method reproduce the experimental XRD structure of reactants very well. The TS structures, barrier heights, and reaction energies depend very much on the size of the basis sets.