• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.934-938
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• 2011

The curvature dependence of the physisorptions of $H_2$ on graphene surface and their barrier to the chemisorptions has been studied. The graphene with steeper curvature can adsorb $H_2$ stronger due to the more $sp^3$ character of the carbon. However, for the negative curvature, the binding strength of the physisorption and the barrier to the chemisorptions are determined by steric repulsion as well as the $sp^3$ character.

• Journal of the Korean Chemical Society
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• v.23 no.1
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• pp.20-29
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• 1979

The origin of barriers to internal rotation of hydrogen peroxide and ethane is investigated by using the concept of Bonding and Antibonding Regions. The strong bond formations between the axial and end atoms on the same side make the real charge densities in these molecules less dependent on conformations than those in the hypothetical molecules having no axial atoms. Thus, the existence of the axial atoms should induce the migration of the transition density from the Bonding region to the Antibonding region. Barrier to internal rotation can be understood in terms of this migration of the transition density to such an extent that the change in nuclear-nuclear repulsion energy becomes the dominating part of the total perturbation energy.

• Journal of the Korean Chemical Society
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• v.26 no.3
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• pp.117-127
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• 1982

In order to analyze the role of axial carbon atoms in rotational barrier of ethane, we take the carbonless ethane, as a model, which is made of six hydrogens in coordinates of ethane. The energy of the system is calculated by McWeeny's open-shell restricted Hartree-Foch selfconsistent-field (RHF-SCF) method, and the transition density on the staggered-to-eclipsed rotation is examined. As being expected, the eclipsed form of the model is more stable than the staggered one. Through the transition density comparison of this model and real ethane, it is found that the existence of the axial carbon atoms induces the electronic density to be diluted in the vicinity of protonic sites and to be attracted to the region of carbon atoms or further to C-C bond region as the barrier is traversed. This migration of electronic charge tell us that the barrier to the internal rotation of ethane originates from the fact that the magnitude of electronic energy depression is not large enough to offset the increased nuclear-nuclear repulsion on the staggered-to-eclipsed rotation.

• Journal of the Korean Ceramic Society
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• v.37 no.11
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• pp.1078-1083
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• 2000

정전안정화 및 입체안정화를 동시에 적용한 복합안정화기구에 의하여 25 부피%의 나노 $Al_2$O$_3$슬러리를 제조하고, 이로부터 얻은 주입성형체, 원심성형체, 진공성형체의 기공구조 분석을 통하여 입자충전거동을 살펴보았다. 나노 알루미나 분말의 습식 성형체의 충전구조는 성형방법에 의하여 가해지는 외력의 영향을 크게 받지만, 반발력을 제공하는 표면장벽층의 상호작용에 의해서도 현저한 차이를 보이는 것으로 나타났다. 예비소결실험을 통하여 나노분말에서도 기공크기가 작고, 크기분포가 좁으며, 높은 밀도를 가진 균일성형체의 미세구조가 소결미세구조를 균일하게 하는데 필수적인 조건임을 확인하였다.

• Bulletin of the Korean Chemical Society
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• v.2 no.4
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• pp.132-138
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• 1981

Ab initio molecular orbital calculations have been performed in an effort to determine which types of chemical interactions play essential roles for the system, , $H_2O+CH_2SH^+$, and $H_2O+ CH_2S$. The most important contribution to the interaction energy in controlling reaction path is the exchange repulsion energy, EX, which is largely responsible for the shape of the total interaction energy curve. In the ion-molecule reaction, prior protonation of thioformaldehyde or prior deprotonation of water leads to formation of the corresponding ionic adducts ($H_2O+CH_2SH$ and $HOCH_2S^-$), with no barrier to reaction, simulating specific acid and base catalysis, respectively, as in the case of formaldehyde. Otherwise, approach of water to thioformaldehyde gives rise to a completely repulsive interaction.

• Bulletin of the Korean Chemical Society
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• v.10 no.1
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• pp.60-66
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• 1989

Semiempirical computations using the AM1 and MNDO methods were carried out in order to elucidate allowed mechanisms for 1,3-group(X) rearrangement processes with X = $BH_2$, $CH_3$, CN, F, $NH_2$, OH, Cl and SH. The reactivity of the group migration was largely controlled by the steric effect in the 4-membered ring transition state, an antarafacial process having a greater energy barrier due to a greater steric repulsion. For the groups with lone pair electrons, the participation of the lone pair orbital is found to ease the steric effect by enabling the FMO interation with highly polarizable, high lying, lone pair electrons at relatively distant range; the involvement of lone pairs in the transition state causes an alteration of the symmetry selection rule to that of a 6-electron system with an allowed 1,3-suprafacial migration in contrast to an allowed 1,3-antarafacial migration for a 4-electron system. Various stereoelectronic aspects were analysed in some detail.

• Food Science and Industry
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• v.50 no.2
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• pp.2-11
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• 2017

Packaging is the last defensive barrier that protects food products from insect infestation during storage. However, though packaging films are hermetically sealed, insects can still be attracted by strong olfactory cues and penetrate through packaging materials, resulting in contamination. Insect contamination may cause consumers to be repulsed by contaminated food products. Especially, it is well known that stored-product insects cause critical problems in the cereal industry by inducing quantitative and qualitative damages to the grain products. The contaminations are caused by insects' metabolic byproducts and body parts, consequentially caused customer repulsion. Therefore, it is necessary to repel and control insects. However, management systems for storage insects in food industry have been inadequate for many years. Synthetic pesticides has been widely used, but pesticides may accumulate in foods, causing acute and chronic symptoms in consumers. For this reason, there is a growing need for the development of natural insecticides that can replace synthetic pesticides. Thus, various reports about anti-insect packaging materials and strategies to repel insects were introduced in this study. Furthermore, we suggested new strategies to develop an insect-repelling active packaging materials which could be applied in the food packaging industry.