• 대한약학회:학술대회논문집
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• 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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• pp.158.1-158.1
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• 2003

We report here the results on N-acetyl-N"-methylamide of oxazolidine (Ac-Oxa-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level of theory with the 6-31 +G(d) basis set. The displacement of the $\gamma$-$CH_2$ group in proline ring by oxygen atom has affected the structure of proline, cis-trans equilibrium, and rotational barrier. The up-puckered structure is found to be prevalent for the trans conformers of the Oxa amide. (omitted)

• 대한전기학회:학술대회논문집
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• 대한전기학회 2011년도 제42회 하계학술대회
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• pp.1530-1531
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• 2011

$SiO_2$ 상압 증착을 위해서 Dielectric-Barrier Diacharge를 이용한 대기압 플라즈마 Jet 상압 증착 시스템을 개발하였으며, 제작된 플라즈마에 대한 전기-광학적 특성을 분석하였다. 플라즈마 Jet은 방전 구동 gas와 증착을 위한 혹합 gas가 나오는 stainless-steel관과 유리관 그리고 외부전극으로 구성되어있다. 구동 주파수는 수십 kHz대 이고 인가전압은 1~2 $kV_{rms}$이다. 본 연구에서는 ICCD 고속 카메라를 이용하여 플라즈마의 형상을 관찰하였고, OES 분석을 통해 radical들의 분석과 rotational temperature 측정을 하였다. Driving gas인 He은 1~5 SLM의 유속으로 흘려주었으며 발생된 플라즈마의 온도는 조건에 따라서 400~850 K 이다.

• 조명전기설비학회논문지
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• 제24권5호
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• pp.160-168
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• 2010

본 논문은 대기압 펄스 배리어 방전을 이용하여 NO 가스를 무해한 물질로 환원시키기 위하여 방전공간에서의 NO 분자의 생성 및 제거과정에 대하여 레이져 유기형광법을 이용하여 시 공간적인 밀도변화를 측정 및 분석하였다. 사용된 펄스 배리어 방전리액터는 진전속도가 $2.7{\times}10^6$[m/s] 인 1차 스트리머가 음극표면에 도착한 이후에 2차 스트리머가 양극 부근에 발생되었다. 그리고, 펄스 레이져에 의하여 NO 분자만을 효율적으로 상위준위로 여기시키기 위하여 Nd:Yag 및 염료 레이져를 복합하여 226[nm]의 자외광을 방전공간으로 도입하였으며, NO 분자만을 $A^2{\Sigma}^+{\leftarrow}X^2{\prod}$(0,0)으로 여기시키고, 여기된 분자들이 낮은 준위 $A^2{\Sigma}^+{\rightarrow}X^2{\prod}$(0,2), (0,3)로 복귀됨에 따라 방출되는 주요한 형광신호를 측정하였다. NO 분자의 시 공간적 변화 측정결과로부터 NO 가스를 효율적으로 제거하기 위해서는 산소농도를 가능한 2 [%]이하로 낮추고, 2차 스트리머 진전에 의해서 충분하게 방전공간에서 NO 환원반응을 유발할 수 있도록 제어하는 것이 필요하다고 판단된다.

• 한국자기공명학회논문지
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• 제13권1호
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• pp.35-55
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• 2009

The two correlation times previously obtained in our coupled $^{13}C$ relaxation measurement for the methyl group in 2,6-dichlorotoluene may be used as a criterion for evaluating the reorientation dynamics of an internal rotor. We numerically tested an extended diffusion model and the Smoluchowski diffusion equation to see how the rotational inertial effect and jump character contribute to the internal correlation time ratio of the internal rotor. We also analytically solved the general jump model with three different rate constants in a sixfold symmetric potential barrier. By assuming that the internal rotation of the methyl group in 2,6-dichlorotoluene can be described in terms of jumps among sixfold harmonic potential wells, we can conclude that the jump model satisfactorily reproduce the experimental data and the rate for sixfold jump is at least 1.53 times as great as that of a threefold jump.

• Bulletin of the Korean Chemical Society
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• 제27권12호
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• pp.1997-2001
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• 2006

The photodissociation dynamics of formic acid (HCOOH) at 206 nm have been investigated from rotationally resolved laser induced fluorescence spectra of OH ($^2\Pi$) fragments produced exclusively in the ground state. From the spectra, the rotational energy of the fragments was measured to be $820\;{\pm}\;50\;cm^{-1}$. The translational energy released in the products, which is 87% of the total available energy of the system, was also measured from analyses of the Doppler profiles. Joining these data with quantum chemical molecular orbital calculations, we have concluded that the dissociation should take place along the S1 surface with an exit channel barrier and also that the energy partitioning is determined at the exit channel.

• 한국기계가공학회지
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• 제8권3호
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• pp.38-45
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• 2009

Recently, LCD Backlight Unit is being replaced from cold cathode fluorescent lamp(CCFL) to external electrode fluorescent lamp(EEFL) because the EEFL has high energy efficiency and long life. Also, it can reduce energy consumption and weight. So far, external electrode ring for EEFL is produced by sheet metal press forming process. Therefore it had low precision and much material loss. To solve these problems, Multi-Forming process that has five step forming process was invented. However, low productivity is another barrier. Product speed that is controlled by the rotational speed cannot be increased due to the unsatisfied design specification. The reason is that the gap between rolled two edge parts of the sheet plate is tightly inspected. Regarding this factor, the understanding of forming behavior to each process is inevitable. This paper describes the CAE analysis of the multi-forming process by PAM-STAMP.

• 한국도로학회논문집
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• 제15권1호
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• pp.65-73
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• 2013

PURPOSES: This paper presents the results of computer simulations of roadside safety barrier, called by safety roller guardrail, consisting of rotational roller, rotation control plate, post and subsidiary members. The rotation roller and rotation control plate are made by EVA(ethylene vinyl acetate), and PE(polyester), respectively. METHODS: The occupant risk analysis has been carried out under vehicle crash condition for high containment level of SB-4 for the purpose of local road. Simulations are performed with the finite element code LS/DYNA-3D. RESULTS: The numerical results obtained by LS/DYNA-3D software from the viewpoints of vehicle stability, vehicle trajectory, occupant risk, etc. CONCLUSIONS: It is noted that not only impact severity is drastically reduced but also vehicle trajectory is improved due to the characteristics of energy absorption and rotation pattern of EVA rollers connected by control plates.

• 한국정밀공학회지
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• 제15권9호
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• pp.135-144
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• 1998

High speed machining is a key issue in die and mold manufacturing recently. Even though this technology has great potential of high productivity. tool wear accelerated by high cutting speed to the hardened materials is other barrier. In this research, we attempted to reduce tool wear by considering tool inclination angle between tool and workpiece. The boundary lines describing machined sculptured surfaces were represented by both of cutting envelop condition and the geometric relationship of successive tool paths. Chip cross section, and cutting length could be obtained from the calculated cutting edge and the rotational engagement angle. From the simulation results, machining inclination angle of tool of $15^\circ$ was good enough from the point of tool wear and cutting force, and this value was verified through the cutting experiment of high speed ball end milling.

• Bulletin of the Korean Chemical Society
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• 제17권12호
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• pp.1149-1153
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• 1996

Ab initio and extended Huckel calculations were carried out on the isomers of trans-RhCl(η2-C2H2)(PH3)2 (1). Due to π-back donation in 1 complex, the rotational energy barrier of alkyne ligand is computed to be in the range of 18.6-25.2 kcal/mol at MP4 levels. The optimized hydrido-alkynyl complex (2) at ab initio level has the distorted trigonal bipyramidal structure. Vinylidene complex (3) is computed to be more stable than 1 complex by 17.1 kcal/mol at MP4//MP2 level. The stabilities of isomers show similar trend at the various level calculations, that is, EHT, MP4//HF, and MP4//MP2 levels. The optimized geometries at ab initio level are in reasonable agreement with experimental data. A detailed account of the bonding in each isomers (1-3) have been carried out in terms of orbital analyses.

• 대한화학회지
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• 제50권4호
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• pp.291-297
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• 2006

Cyclopropyl 링과 할로겐 원소가 결합된 붕소원자 사이의 hyperconjugation 효과를 알아보기 위하여 CPDFB와 CPCFB 분자의 여러 conformation과 transition state 구조들에 대해 DFT와 ab initio 방법을 사용하여 다양한 레벨에서 구조최적화 및 NBO 분석을 수행하였다. 그 결과 주요 상호작용 형태는 화합물에 따라 단일결합 오비탈 (C1-C3, C2-C3) n* (B9) 또는 *(B9-Cl11) 오비탈로 전자를 제공하는 것이었고 이때 안정화 에너지는 CPDFB 분자의 경우 6.63 kcal/mol, CPCFB 분자의 경우는 conformation에 따라 6.97(E-form)/6.79(Z-form) kcal/mol 이었다. 또한, BF2와 BFCl 기의 내부회전에 의한 회전장벽의 크기는 각각 5.3~6.7 kcal/mol과 5.7~6.5 kcal/mol로 기존에 보고된 실험값과 잘 일치함을 보였다. 마지막으로 CPCFB 분자의 conformers 중에서 Z-form이 global minimum으로 확인되었고 E-form 보다 0.2 kcal/mol 정도 안정하였다.