• Bulletin of the Korean Chemical Society
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• v.31 no.2
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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.

• Proceedings of the Korean Fiber Society Conference
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• 2003.10a
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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.

• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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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.

• Journal of Korea Technical Association of The Pulp and Paper Industry
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• v.34 no.3
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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.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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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.

• Polymer(Korea)
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• v.24 no.4
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• pp.499-504
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• 2000

The effect of anodic oxidation on high strength PAN-based carbon fibers has been studied in terms of surface functionality and surface energetics of the fiber surfaces, resulting in improving the mechanical properties of composites. According to FT-IR and XPS measurements, it reveals that the oxygen functional groups on fiber surfaces induced by an anodic oxidation largely influence the surface energetics of fibers or the mechanical interfacial properties of composites, such as the interlaminar shear strength (ILSS) of composites. According to the contact angle measurements based on the wicking rate of a test liquid, it is observed that anodic oxidation does lead to an increase in surface free energy of the carbon fibers, mainly due to the increase of its specific (or polar) component. From the surface energetic point of view, it is found that good wetting plays an important role in improving the degree of adhesion at interfaces between fiber and epoxy resin matrix of the resulting composites. Also, a direct linear relationship is shown between 01s/01s ratio and ILSS or between specific component and ILSS of the composites for this system.

• Bulletin of the Korean Chemical Society
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• v.16 no.2
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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).

• Proceedings of the Korean Society For Composite Materials Conference
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• 2001.10a
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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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• v.5 no.2
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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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• v.35 no.10
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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.