• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.140-146
• /
• 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
• /
• v.4 no.1
• /
• pp.41-44
• /
• 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
• /
• v.5 no.2
• /
• pp.68-73
• /
• 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.

• YAKHAK HOEJI
• /
• v.26 no.3
• /
• pp.175-180
• /
• 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.

• Journal of the Korean Chemical Society
• /
• v.14 no.1
• /
• pp.1-4
• /
• 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.

• Journal of Korean Association for Spatial Structures
• /
• v.5 no.3 s.17
• /
• pp.101-107
• /
• 2005

An analytic study on the bond stress between steel tube and concrete in concrete filled steel(CFT) tublar column is presented in this paper. Recently buildings need members which are enhanced durability and ductility. Concrete filled tublar 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 ell 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.

• Bulletin of the Korean Chemical Society
• /
• v.5 no.4
• /
• pp.162-167
• /
• 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.

• Korean Journal of Metals and Materials
• /
• v.49 no.6
• /
• pp.425-439
• /
• 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.

• Korean Journal of Environment and Ecology
• /
• v.22 no.1
• /
• pp.59-65
• /
• 2008

This study is mainly focused on the mating of 9 couples of Eagle Owl Bubo bubo habitating in Paju, Ganghwa Island, Icheon, Sihwa Lake, Chungju. For this study, from 2005 to 2007, regular filming and mornitoring for the breeding ecology and copulation behavior of 9 couples of Eagle Owl in the nest and near area had been done. Clutches ranged in size from one to four eggs but averaged 2.27 eggs(n=15), hatching success rate was 71 %(n=34) and fledgling success rate was 83%(n=23). Through the filming and mornitoring, it was found that Eagle Owl continued to copulate each other even after hatching and kept its copulation until the chicks left their nest($7\sim8$ weeks after hatching). This copulation behaviour without fertilization seems to be done for confirming, maintaining and strengthening of pair-bond by the necessity of both male and female, and to aim at stable breeding of their chicks.

• Journal of Korean Association for Spatial Structures
• /
• v.2 no.4 s.6
• /
• pp.53-60
• /
• 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.