• EDISON SW 활용 경진대회 논문집
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• 제5회(2016년)
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• pp.140-146
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• 2016

Using density functional Theory, we studied local structure of liquid ethylene glycol and 1,3-propanediol. For both liquid, making intramolecular hydrogen bonding is not preferred, because relative energy between with and without intramolecular hydrogen bond is only -1.95kcal/mol, which is far less than intermolecular hydrogen bonding energy, about -7.5kcal/mol. Also, hydrogen bond induce polarization of hydroxyl group and make $2^{nd}$ hydrogen bond more stronger. This effect was small in intramolecular hydrogen bond of ethylene glycol. When considering energy per hydrogen bond, making only one intermolecular hydrogen bond for ethylene glycol pair is energetically favored, while two intermolecular hydrogen bond can be formed in 1,3-propanediol pair.

• Bulletin of the Korean Chemical Society
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• 제4권1호
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• pp.41-44
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• 1983

The chlorine addition and Diels-Alder cycloaddition of cyclopentadiene to 1, 4-benzoquinone-4-(O-methyloxime) have been studied MO theoretically. It has been shown that the reactions occur predominantly to the quinone ring double bond which is oriented anti to the nitrogen lone pair due to an n-${\sigma}^*$ interaction between the nitrogen lone pair, n, and the app. vicinal bond, causing the ${\pi}$ bond to be weakened and destabilized due to the less conjugation from reduced delocalization.

• Bulletin of the Korean Chemical Society
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• 제5권2호
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• pp.68-73
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• 1984

An enhancement of through-bond interaction by bond angle distortion in pyrazine was examined using various MO methods. Results of MINDO/3 geometry optimization with an angle (${\alpha}$) at $C_2$ atom fixed to 120∼90$^{\circ}$ lead to distorted structures in which the distorted bond is brought closer toward lone pair orbital n of N atom. It was also found that the bond angle distortion increased the P character at the atom $C_2$, resulting in an increased vicinal overlap between n and the $C_2-C_3$ bond. The FMO patterns of ${\sigma}$ framework showed three-fold degeneracy, one of which was of different symmetry which mixes in the symmetry adapted pair, $n_+\;and\;n_-;\;both\;n_+\;and\;n_-$ orbitals thus can interact with both FMOs of the ${\sigma}$ framework. The LCBO-MO analysis with partial elimination of bonds, antibonds or both, however, revealed that the main interaction of $n_+$ was with the HO-${\sigma}$ and that of $n_-$ was with the LU-${\sigma}^{\ast}$ orbital of the ${\sigma}$ framework.

• 약학회지
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• 제26권3호
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• pp.175-180
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• 1982

The intermediate of N'-nitrosonornicotine may bind to the guanine moiety of a G-C base pair. The hydrogen bond of the base pair may be broken and a new hydrogen bond can form between the intermediate and the guanine. It results in the "short" type of DNA repair.NA repair.

• 대한화학회지
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• 제14권1호
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• pp.1-4
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• 1970

The methyl group does not possess an unshared pair of electrons. But F.A. Matsen has introduced the concept of the methyl group as a Pseudo-heteroatom which contributes a pair of electrons to ${\pi}$ system. In this heteroatom model, A. Streitwieser et al have assumed that the electrons in a methyl group behave to their approximation as a single electron pair on a single atom. But the theoretical basis on the heteroatom model hyper-conjugation has not studied yet. In this paper, Linear combination of Bond orbital and group theory is used to investigate the theoretical basis for it.

• 한국공간구조학회논문집
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• 제5권3호
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• pp.101-107
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• 2005

건축물이 고층화, 대형화 되어감에 따라 기둥이 부담해야할 내구성이 커진다. 이런 요구로 인하여 콘크리트 충전강관기둥의 형식을 개발하게 되었고, 역학적 거동을 규명하기 위해 연구가 이루어지고 있다. 본 연구는 실험에서 규명하기 힘든 콘크리트코어와 원형강관의 두 이질재료간의 접촉면에서의 상호작용에 대한 해석적 연구로써 비선형 해석프로그램인 ABAQUS/Standard Version 5.8을 이용하여 쉬어코넥트의 부착형태 및 위치에 따른 부착응력을 비교하고, 접촉면에 대한 역학적 특성을 나타낼 수 있는 모델링기법, 해석기법에 대하여 제시하고, 역학적 특성을 규명하고자 한다.

• Bulletin of the Korean Chemical Society
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• 제5권4호
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• pp.162-167
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• 1984

Equilibrium and dynamical behaviors of an n-alkane poymer (decane) in solution have been investigated by a molecuar dynamics simulation method. The polymer is assumed to be a chain of elements $(CH_2)$ interconnected by bonds having a fixed bond length and bond angle, but esch bond of the polymer is allowed to execute hindered internal rotation. The calculation explicitly considers the molecular naturer of solvent by including the intermolecular interactions between slovent-solvent molecules and chain element-solvent molecule. We present the results of calculations on (1) equilibrium properties (the solvent molecule-chain element pair correlation function, chain element-chain element pair correlation function, the mean square end-to-end distance and the mean square radius of gyration of the polymer) and (2) dynamic properties (four different autocorrelation functions, namely, the autocorrelation functions for the end-to-end distance and the radius of gyration, and the velocity autocorrelation functions for the center of mass and the end point of the chain). We found that the physical properties of the polymer chain depends sensitively on temperature. Comparison of the present work with other authors' results is also presented.

• 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.

• 한국환경생태학회지
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• 제22권1호
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• pp.59-65
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• 2008

본 연구는 2005년부터 2007년까지 파주, 강화도, 이천, 시화호, 충주 등 5개 지역에 서식하는 수리부엉이 9쌍의 둥지를 정기적으로 촬영, 관찰하여 번식생태와 교미행동을 연구하였다. 한배산란수는 $1\sim4$개로 평균 2.77개(n=15)였으며, 부화성공률은 약 71%(n=34)였고, 이소성공률은 약 83%(n=23)였다. 수리부엉이는 산란이 끝난 후에도 암수간의 교미행동이 지속되며, 새끼들이 둥지를 떠나는 시기인 부화 후 $7\sim8$주까지 교미행동을 계속한다는 것을 확인하였다. 이러한 수정 목적 이외의 교미 행동은 암컷과 수컷 모두의 필요에 의해서 이루어지는 것으로써 '부부관계(pair-bond)'의 확인, 유지, 강화를 통해 새끼를 안정적으로 키우기 위한 것으로 해석된다.

• 한국공간구조학회논문집
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• 제2권4호
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• pp.53-60
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• 2002

An analytic study on the bond stress between steel tube and concrete in concrete filled steel(CFT) rectangular column is presented in this paper. Recently buildings need members which are enhanced durability and ductility. Concrete filled rectangular column system is proposed as alternative plan. In this paper, ABAQUS/Standard Version 5.8 which is identified as usefulness for finite element analysis and has various element library is used. The variables in this study are the location and type of shear-connector. The modeling on contact problem practiced by Contact Pair and Contact Pressure method. In the step of physical bond, it is practiced by Change friction option After yielding of models, analytic results is less than that of experimental results.