• 한국전기전자재료학회논문지
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• 제31권6호
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• pp.362-366
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• 2018

Silicon carbide is widely used in power semiconductor devices owing to its high energy gap. In particular, Schottky barrier diode (SBD) and PiN diodes fabricated on 4H-SiC wafers are being applied to various fields such as power devices. The characteristics of SBD and PiN diodes can be extracted from C-V and I-V characteristics. The measured Schottky barrier height (SBH) was 1.23 eV in the temperature range of 298~473 K, and the average ideal factor is 1.17. The results show that the device with the Schottky contact is characterized by the theory of thermal emission. As the temperature increases, the parameters are changed and the Vth is shifted to lower voltages.

• Bulletin of the Korean Chemical Society
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• 제31권6호
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• pp.1681-1688
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• 2010

Density functional theory was adopted to study the various surface products and their reaction channels focusing on the on-dimer configuration which has not been suggested before. Energetic results show that the most stable on-dimer configuration is the 6,6-[2+2] structure which resembles the typical [2+2] cycloaddition product. The 6,6-[2+2] product is also more stable than any other possible surface structures of inter-dimer configuration further suggesting its existence. Potential energy surface scan along various possible initial surface reactions show that some of the possible on-dimer surface products require virtually no reaction barrier indicating that initial population of on-dimer surface products is thermodynamically determined. Various surface isomerization reaction channels exist further facilitating thermal redistribution of the initial surface products.

• 한국해양공학회:학술대회논문집
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• 한국해양공학회 2003년도 춘계학술대회 논문집
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• pp.185-191
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• 2003

A numerical study on the hydrodynamic properties of a floating flexible breakwater consisting of triple vertical porous membrane structures attached to a floating rigid pontoon restrained by moorings is carried out in the context of two-dimensional linear wave-flexible body interaction theory. The tensions in the triple membranes are achieved by hanging a clump weight from its lower ends. The clump weight is also restrained properly by moorings. The dynamic behavior of the breakwater was described through an appropriate Green function, and the fluid multi-domains are incorporated into the boundary integral equation. Numerical results are presented which illustrate the effects of the various wave and structural parameters on the efficiency of the breakwater as a barrier to wave action. It is found that the wave reflection and transmission properties of the structures depends strongly on the membrane length taking major fraction of water column, the magnitude of tensions on membrane achieving by the clump weight, proper mooring types and stiffness, the permeability on the membrane dissipating wave energy.

• Bulletin of the Korean Chemical Society
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• 제30권2호
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• pp.423-428
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• 2009

The comparative study of three calix[4]heterocycles (calix[4]pyrrole, calix[4]furan, and calix[4]thiophene) has been theoretically performed by using high-level density functional theory (DFT) at the MPWB1K/6-311G$^{**}$//B3LYP/6- 311G$^{**}$ level. The effect of different hetero-atoms (nitrogen, oxygen, and sulfur) placed in the heterocycles on the conformational flexibility, thermodynamic stability order, cavity sizes, charge distributions, and binding propensities are examined. The thermodynamic stability differences between the conformers are found to be much greater in calix[4]pyrrole compared to those in calix[4]furan and calix[4]thiophene. Relatively larger NH group and higher dipole of a pyrrole ring in calix[4]pyrrole contribute to the higher energy barrier for the conformational conversions and relatively rigid potential energy surface compared to the case of calix[4]furan and calix[4]thiophene. The computational results herein provide theoretical understanding of the conformational flexibility and the thermodynamic nature which can be applied to understand the complexation behavior of the three calix[4]heterocycles.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2335-2339
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• 2013

Relative reactivity of various Al-substituted dialkylalans ($AlR_2(X)$) in reduction of acetone has been studied with density functional theory and MP2 method. Formation of the alan dimers and the alan-acetone adduct, and the transition state for the Meerwein-Ponndorf-Verley (MPV) type reduction of the adduct were calculated to figure out the energy profile. Formation of dimeric alans is highly exothermic. Both the relative free energies for acetone-alan adduct formation and the TS barriers for the MPV type reduction with respect to alan dimers and acetone were calculated and they show the same trend. Based on these energetic data, relative reactivity of alans is expected to be; $AlR_2(Cl)$ > $AlR_2(OTf)$ > $AlR_2(O_2CCF_3)$ > $AlR_2(F)$ > $AlR_2(OMs)$ > $AlR_2(OAc)$ > $AlR_2(OMe)$ > $AlR_2(NMe_2)$. The energy profile is relatively well correlated with the experimental order of the reactivity of Al-substituted dialkylalans. It is noted that the substituents of alans have initial effects on the relative free energies for the carbonyl-adduct formation. Therefore, an $AlR_2(X)$ which forms a more stable carbonyl-adduct is more reactive in carbonyl reduction.

• Bulletin of the Korean Chemical Society
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• 제27권1호
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• pp.39-43
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• 2006

The relaxed torsional potential of a liquid crystalline polymer containing an ester functional group in a mesogenic unit (hereafter 12-4 oligomer) has been calculated with the ab initio self-consistent-field using 6-31G$^*$ basis set. GIAO^{13}C NMR chemical shifts also have been calculated at the B3LYP/6-31G$^*$ level of theory for each conformational structure obtained from torsional potential calculation. The results show that the phenyl ring-ester linkages are coplanar with the dihedral angle of about 0$^{\circ}$ and the ring-ring linkages in the biphenyl groups are tilted with the dihedral angle of around 43-44$^{\circ}$ in the lowest energy conformer. The biphenyl ring has a comparatively lower energy barrier of internal rotation potential in the ring-ring than that of phenyl ring-ester. The ^{13}C chemical shifts of carbonyl carbons were found to move to upfield due to $\pi$ -conjugation with phenyl ring and slightly affected about 0.5 ppm by dihedral angle of the ring-ring linkage.

• Nuclear Engineering and Technology
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• 제47권6호
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• pp.662-668
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• 2015

A suspension of titanium nanoparticles (Ti NPs) in liquid sodium (Na) has been proposed as a method to mitigate the violent sodium-water reaction (SWR). The interparticle potential between Ti NPs in liquid Na may play a significant role in the agglomeration of NPs on the reaction surface and in the bulk liquid Na, since the potential contributes to a reduction in the long-term dispersion stability. For the effective control of the SWR with NPs, a physical understanding of the molecular dynamics of NPs in liquid Na is key. Therefore in this study, the nonretarded Van der Waals model and the solvation potential model are employed to analyze the interparticle potential. The ab initio calculation reveals that a strong repulsive force driven by the solvation potential exceeds the interparticle attraction and predicts the agglomeration energy required for two 10-nm Ti NPs to be $4{\times}10^{-17}J$. The collision theory suggests that Ti NPs can be effective suppressors of the SWR due to the high energy barrier that prevents significant agglomeration of Ti NPs in quiescent liquid Na.

• 한국해양환경ㆍ에너지학회지
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• 제1권2호
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• pp.27-39
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• 1998

본 연구에서는 수면 밑 일정한 깊이에 잠긴 유연한 천이 파도중 수평으로 놓여 있을 때 유연막과 파도의 상호작용 문제를 살펴보았다. 파도와 유연막의 상호작용을 고려하기 위하여 선형 유탄성 이론을 사용하였다. 계산 예로 유연막의 형태, 잠긴 깊이 그리고 유연막에 걸리는 초기 장력을 변화시키면서 반사율과 투과율 그리고 유연막의 변형을 살펴보았다. 또한 Texas A&M 대학의 2차원 수조에서 모형실험을 수행하여 실험결과와 해석해를 비교하였다. 실험결과와 해석결과는 정성적으로 잘 일치하고 있음을 확인하였다. 개발된 설계 프로그램을 이용하여 설치 해역의 파랑 특성에 적합한 최적의 유연막 방파제를 설계, 제작할 수 있으리라 사료된다.

• Bulletin of the Korean Chemical Society
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• 제35권3호
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• pp.839-844
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• 2014

The gas-phase radical-radical reaction $O(^3P)$ + $C_2H_5$ (ethyl) ${\rightarrow}$ $H(^2S)$ + $CH_3CHO$(acetaldehyde) was investigated by applying a combination of vacuum-ultraviolet laser-induced fluorescence spectroscopy in a crossed beam configuration and ab initio calculations. The two radical reactants $O(^3P)$ and $C_2H_5$ were respectively produced by photolysis of $NO_2$ and supersonic flash pyrolysis of the synthesized precursor azoethane. Doppler profile analysis of the nascent H-atom products in the Lyman-${\alpha}$ region revealed that the average translational energy of the products and the average fraction of the total available energy released as translational energy were $5.01{\pm}0.72kcalmol^{-1}$ and 6.1%, respectively. The empirical data combined with CBS-QB3 level ab initio theory and statistical calculations demonstrated that the title exchange reaction is a major channel and proceeds via an addition-elimination mechanism through the formation of a short-lived, dynamical addition complex on the doublet potential energy surface. On the basis of systematic comparison with several exchange reactions of hydrocarbon radicals, the observed small kinetic energy release can be explained in terms of the loose transition state with a product-like geometry and a small reverse activation barrier along the reaction coordinate.

• 대한기계학회논문집A
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• 제20권9호
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• pp.2894-2900
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• 1996

The stream generator tubes represent an integral part of a major barrier against the fission product release to the environment. So, the rupture of these tubes could permit flow of reactor coolant into the secondary system and injure the safety of reactor coolant system. Therefore, if the crack was detected during In-Service Inspection of tubes the cracked tube should be evaluated by the pulgging criteria and plugged or not. In this study, the fracture mechanics evaluation is carried out on the thru-wall axial crack due to Primary Water Stress Corrosion Cracking in the roll transition aone of steam generator tube to help the assurence the integrity of tubes and estabilish the plugging criteria. Due to the Inconel which is used as tube material is more ductile than others, the plastic instability repture theory was used to calculate the critical and allowable crack length. Based on Leak Before Break concept the leak rate for the critical crack length and the allowable leak rate are compared and the safety of tubes was given.