• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.335-338
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• 2010

In this study, the atmospheric plasma treatment with $He/O_2$ was conducted to modify the surface chemistry of carbon fibers. The effects of plasma treatment parameters on the surface energetics of carbon fibers were experimentally investigated with respect to gas flow ratio, power intensity, and treatment time. Surface characteristics of the carbon fibers were determined by X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM), Fourier transform infrared (FT-IR), Zeta-potential, and contact angle measurements. The results indicated that oxygen plasma treatment led to a large amount of reactive functional groups onto the fiber surface, and these groups can form together as physical intermolecular bonding to improve the surface wettability with a hydrophilic polymer matrix.

• 한국섬유공학회:학술대회논문집
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• 한국섬유공학회 2003년도 The Korea-Japan Joint Symposium
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• pp.35-36
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• 2003

The purpose of this work is to investigate the surface modification of LDPE film via corona discharge treatment and subsequent graft polymerization, and their effect on the resulting dyeability is studied in terms of the surface functional groups, surface energetics, and acid-base interaction between the modified LDPE and the dyes used.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1999년도 제17회 학술발표회 논문개요집
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• pp.188-188
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• 1999

The embedded atom method (EAM) of Daw and Baskes as a semiempirical method, has been successfully applied to the fcc or nearly filled d-band transition metals due to its computational feasibility and its methodological simplicity. Then Baskes modified the EAM (MEAM) to include directional bonding and applied it to metals, semiconductors, and diatomic gases, all of which have different types of bondings. Here, we present a detailed study of the energetics of adsorption on the fcc(111) surfaces and binary system within the framework of MEAM. In adsorption on fcc(111) surfaces, there are two energetically favored sites, so called, fcc site and hcp site, which may trigger stacking fault in the growth of films and might switch growth mode between 3D growth and layer by layer growth. We scrutinized the role of the hcp sites, which would offer dynamic growth pathways although the dynamics are not yet clear within the limited experimental resolution. Featuring these transient motions in the atomic level should contribute to the understanding the growth mechanisms on fcc(111) surface. And we also applied MEAM for initial stage energetics at the Cr coverage of sub- monolayer on W(110). We hope that recently observed extraordinary growth behavior at the Cr coverage of 0.7 monolayer, self- organized nano-scale lines, can be resolved in this MEAM binary system calculation.

• 펄프종이기술
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• 제34권3호
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• pp.9-16
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• 2002

The adsorption characteristics and surface energetics of hydrophobically modified MCC have been investigated by the inverse gas chromatography technique at infinite dilution. The thermodynamic parameters of adsorption, ΔG, ΔH and ΔS, for n-alkanes were determined at infinite dilution. Heats of adsoption of the n-alkanes increased as the level of hydrophobic modification increased. The hydrophobically modified MCC also showed greater entropy of adsorption indicating restricted mobility of the adsorbed n-alkanes. The acid/base characteristics of the MCC were evaluated using polar probes. As the hydrophobicity of MCC increased, the basisity of the MCC decreased.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.317-317
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• 2011

Water dissociation on oxide surface has been researched in many fields because of its importance as fundamental phenomenas. MgO(001) is a good model system to understand heterogeneous catalysis, gas sensors, ground-water contaminants, and atmosphere chemistry. Over decades, ultrathin film of MgO on Ag(100) have attracted research activities thanks to its enhanced catalytic property. Correlation of the oxide and the metal, potential screening, charge fluctuation from interface reconstruction makes different energetics of hydroxylation of waters on film. We calculate the water-spliting energetics under the vacuum system.

• 폴리머
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• 제24권4호
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• pp.499-504
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• 2000

고강도 PAN계 탄소섬유를 양극산화하여 섬유의 표면 관능기와 표면 자유에너지, 그리고 최종 복합재료의 기계적 특성 향상에 미치는 영향을 고찰하였다. FT-IR과 XPS 측정 결과, 양극산화에 의해 형성된 섬유 표면의 산소 관능기는 섬유의 표면 에너지와 복합재료의 층간 전단강도 (ILSS)에 큰 영향을 주는 것으로 나타났다. 그리고 젖음액의 wicking rate에 근거한 접촉각 측정에서 탄소섬유의 양극산화는 표면 자유에너지의 극성 요소를 크게 증가시키며, 이것은 표면 에너지 관점에서 살펴볼 때 좋은 젖음성이 최종 복합재료의 섬유와 에폭시 수지 매트릭스사이의 계면결합력 향상에 중요한 역할을 하는 것으로 나타났다. 또한 본 연구에서는 섬유 표면의 $O_{1s}$ $C_{11}$ ratio 또는 극성 요소와 복합재료의 ILSS사이에서 직선적인 상관관계를 나타낼 수 있었다.다.

• Bulletin of the Korean Chemical Society
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• 제16권2호
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• pp.143-148
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• 1995

Ketene (CH2CO) adsorption on Ag(111) has been studied in ultrahigh vacuum using electron energy loss spectroscopy and temperature programmed desorption. Ketene adsorbs molecularly on Ag(111) at temperatures below 126 K. The coverage increases linearly with exposure until saturation. No multilayer formation and no shift in desorption temperature with coverage were observed, indicating a lack of attractive interaction between adsorbate molecules. The desorption activation energy is estimated to be 7.8 kcal/mol by assuming first order kinetics and a pre-exponential factor of 1013 sec-1. The adsorption geometry of ketene on the surface is determined from the relative intensities of the vibrational energy loss peaks. The CCO axis of CH2CO is found to be almost parallel to (∼4°away from) the surface and the molecular plane is almost perpendicular to the surface (∼3°tilt).

• 한국복합재료학회:학술대회논문집
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• 한국복합재료학회 2001년도 추계학술발표대회 논문집
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• pp.121-124
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• 2001

Surface-modified silica holds considerable promise in the development of advanced materials for good mechanical properties and stability. In this work, the surface and mechanical interfacial properties of silicas treated with silane coupling agents, such as Y-methacryloxy propyl trimethoxy silane (MPS). Y-glycidoxy propyl trimethoxy silane (GPS), and Y-mercapto propyl trimethoxy silane (MCPS), are investigated. The effect of silane surface treatments of silica on the surface properties and surface energetics are studied in terms of surface functional values and contact angle measurements. And their mechanical interfacial properties of the silica/rubber composites are studied by the composite tearing energy ($G_{IIIC}$). As a result. the mechanical interfacial properties are improved in the case of silane-treated composites compared with untreated one. It reveals that the functional groups on silica surface by silane surface treatments play an important role in improving the degree of adhesion at interfaces in a silica-filled rubber system.

• Rapid Communication in Photoscience
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• 제5권2호
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• pp.18-20
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• 2016

Through quantum chemical means, we inspect the energetics of the singlet oxygen formation with fluorescent proteins in their triplet excited states. By placing an oxygen molecule at varying distances, we discover that the energetic driving force for the singlet oxygen formation does not depend strongly on the chromophore $-O_2$ distance. We also observe that the chromophore vibrations contribute much to the energy gap modulation toward the surface crossing. Based on our computational results, we try to draw a series of rationalizations of different photostabilities of different fluorescent proteins. Most prominently, we argue that the chance of encountering a surface crossing point is higher with a protein with a lower photostability.

• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.2911-2916
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• 2014

The gas phase structures, energetics, and interconversion pathways of five lowest energy conformers of acetylcholine were examined employing the B3LYP, MP2, and CCSD(T) methods in conjunction with diverse basis sets including the correlation consistent aug-cc-pVDZ and aug-cc-pVTZ basis sets. It is found that use of adequate basis set containing proper polarization and diffuse functions capable of describing the floppy potential energy surface of acetylcholine is important in correctly predicting the relative stability of these conformers. The interconversion pathways and barrier heights between these conformers were elucidated by examining the potential energy surface for torsional motion, which also manifested the presence of chiral conformations of acetylcholine corresponding to the original conformations. On the basis of high level electronic energy calculations and thermal contribution analysis, four lowest energy conformers appear to be populated in the energy range of less than 1 kcal/mol at room temperature.