• 전자공학회논문지A
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• 제29A권3호
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• pp.59-65
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• 1992

In this paper, the Numerov method is applied to solve the Schroedinger equation for $Al_{0.3}Ga_{0.7}AS/GaAs/Al_{0.3}Ga_{0.7}As$ double-heterojunction HEMT structures. The 3 subband energy levels, corresponding wave functions, 2-dimensional electron gas density, and conduction band edge profile are calculated from a self-consistent iterative solution of the Schroedinger equation and the Poisson equation. In addition, 2-dimensional electron gas densities in a quantum well of double heterostructure are calculated as a function of applied gate voltage. The density in the double heterojunction quantum well is increased to about more than 90%, however, the transconductance of the double heterostructure HEMT is not improved compared to that of the single heterostructure HEMT. Thus, double-heterojunction structures are expected to be suitable to increase the current capability in a HEMT device or a power HEMT structure.

• 대한화학회지
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• 제3권1호
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• pp.3-8
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• 1954

Fowler obtained thermodynamic quantities assuming the theory which could be derived by representing the system with microcanonical ensemble, in order to introduce the temperature T of the system proper, he considered the combined systems which are composed of the system proper and another arbitrary system that is in thermal contact with the former, and represented the combined system by a microcanonical ensemble, here, he used the steepest descent method in his calculation. This Fowler's treatment is not only unsatisfactory at the point of theoretical view but also he could not make the formulation of free energy of Helmholtz's so that this formular was forced to be assumed. From the point of Quantum Statistical Mechanical view, the materially closed system which is in an equilibrium state with the temperature T is best represented by canonical ensemble. At the actual derivation of the distribution law and thermodynamic quantities, however, in order to avoid the difficulty of calculation Tolman proceeded his calculation either representing the system proper by the grand-canonical ensemble or adding a certain limitation.

• 한국전기화학회:학술대회논문집
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• 한국전기화학회 2004년도 수소연료전지공동심포지움 2004논문집
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• pp.287-292
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• 2004

In order to understand the relationship between molecular structure of Metal-Organic Framework(MOF) and capacity of hydrogen absorption, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of MOF-5 having various organic linkers. The calculation results about specific surface area and electron density for various frameworks indicated that the capacity of the hydrogen storage is largely dependent on effective surface area rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculation and the amount of adsorbed hydrogens from grand canonical Monte Carlo calculation, it was also found that the electron localization ground organic linker plays an important role in hydrogen capacity of MOFs.

• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.3111-3114
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• 2014

• Bulletin of the Korean Chemical Society
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• 제12권6호
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• pp.674-678
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• 1991

Methanolysis of a ${\beta}$-lactam ring of a cephalosporin was simulated with AM1 semiempirical quantum mechanical calculation. The tetrahedral intermediate TD1 from an O-protonated cephalosporin and a methanol transfers the proton intramolecularly to the C-4 carboxylate to generate an oxyanion, i.e., second tetrahedral intermediate TD2, which undergoes the amide bond cleavage without further protonation on the N-5. For this cleavage a low-energy barrier TS2 was located. According to the energy diagram, tetrahedral intermediates easily undergo ring cleavage even without the protonation on the amide nitrogen.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.141-155
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• 2014

Peptide bond hydrolysis는 세포 내외의 생화학반응에 있어서 핵심이다. 하지만 amide Hydrolysis Mechanism은 아직 명확하게 규명되지 않았다. pH가 중성인 물에서의 비 촉매 가수분해가 발생하는 몇몇 실험적 증거가 있지만, 해당 반응 매커니즘은 4 가지(non-assisted concerted, non-assisted step-wise, assisted concerted, assisted step-wise)로 여전히 논란이 있다. 이번 연구에서는, Formamide의 가능한 Hydrolysis Mechanism을 자세히 연구해보고자 한다. 먼저, Ab-initio 계산을 통해 4가지 반응 메커니즘의 다시 한번 확인하고, quantum chemical calculations과 quantum mechanical molecular dynamic이 결합된 (QMMD) simulation을 통하여 water solvent에서의 반응 메커니즘의 에너지관계를 규명하였다. 결론적으로 아직 계산이 끝나지 않은 supported concerted mechanism을 제외한 모든 계산에서 non-supported, supported 두 system 모두에서 step-wise가 일어나기 쉬웠고, non-supported 보다 supported mechanism이 선호됨을 보였다. Intermediate인 amino-gem-diol의 수용액 상에서 안정화 또한 나타났다. 이는 Ab-initio 계산만 통해서는 정확하게 산출할 수 없는 엔트로피의 영향을 잘 보여준다.

• Journal of Mechanical Science and Technology
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• 제18권11호
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• pp.1996-2008
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• 2004

A seamless analysis of material behavior incorporating complex geometry and crack- tip modeling is one of greatly interesting topics in engineering and computational fracture mechanics fields. However, there are still large gaps between the industrial applications and fundamental academic studies due to a time consuming detailed modeling. In order to resolve this problem, a numerical method to calculate an energy release rate by virtual crack closure technique was proposed in this paper. Both free mesh method and finite element method have been utilized and, thereafter, robust local and global elements for various geometries and boundary conditions were generated. A validity of the proposed method has been demonstrated through a series of fracture mechanics analyses without tedious crack-tip meshing.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.229-240
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• 2002

Quantum mechanical calculation is performed for the $O(^1D)$ + HCl ${\rightarrow}$OH + Cl reaction using Reactive Infinite Order Sudden Approximation. Shifting approximation is also employed for the l ${\neq}$ 0 partial wave contributions. Various dynamical quantities are calculated and compared with available experimental results and quasiclassical trajectory results. Vibrational distributions agree well with experimental results i.e. product states mostly populated at $v_f$ = 3, 4. Our results also show small peak at $v_f$ = 0, which indicates bimodal vibrational distribution. The results show two significant broad peaks in ${\gamma}_i$ dependence of the cross section, one is at ${\gamma}_i$ = $15^{\circ}-35^{\circ}$ and the another is at ${\gamma}_i$= $55^{\circ}-75^{\circ}$ which can be explained as steric effects. At smaller gi, the distribution is peaked only at higher state ($v_f$ = 3, 4) while at the larger gi, both lower state ($v_f$ = 0) and higher state ($v_f$ = 3, 4) are significantly populated. Such two competing contributions (smaller and larger ${\gamma}_i$) result in the bimodal distribution. From these points we suggest two mechanisms underlying in current reaction system: one is that reaction occurs in a direct way, while the another is that reaction occurs in a indirect way.

• Journal of Mechanical Science and Technology
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• 제20권3호
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• pp.319-328
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• 2006

A simple approximation method for the stress intensity factor at the tip of the axial semielliptical cracks on the cylindrical vessel is developed. The approximation methods, incorporated in VINTIN (Vessel INTegrity analysis-INner flaws), utilizes the influence coefficients to calculate the stress intensity factor at the crack tip. This method has been compared with other solution methods including 3-D finite element analysis for internal pressure, cooldown, and pressurized thermal shock loading conditions. For these, 3-D finite-element analyses are performed to obtain the stress intensity factors for various surface cracks with t/R=0.1. The approximation solutions are within $\pm2.5%$ of the those of finite element analysis using symmetric model of one-forth of a vessel under pressure loading, and 1-3% higher under pressurized thermal shock condition. The analysis results confirm that the approximation method provides sufficiently accurate stress intensity factor values for the axial semi-elliptical flaws on the surface of the reactor pressure vessel.

• 한국광학회:학술대회논문집
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• 한국광학회 1995년도 광학 및 양자전자학 워크샵 논문집
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• pp.127-137
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• 1995

Anomalously large real space charge transfer through thick barries in GaAs asymmetric double quantum wells is studied by photoluminesence exitation. This inter-well excitonic transfer is very large when the barrier is the Al0.3Ga0.7As alloy, but disappears when the barrier is GaAs/AlAs digital alloy with an equivalent Al concentration of 0.28. These resilts combined with observed x and barrier thickness depence suggest that the spatial fluctuation of the atomic arrangment of Ga and Al in the alloy may be responsible for this transfer. This picture is supported by the quantum mechanical calculation in three dimensions which takes into account the side fluctuation effects.