• Title/Summary/Keyword: Dispersion interaction

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Electronic Structure and Bonding in the Ternary Silicide YNiSi3

  • Sung, Gi-Hong;Kang, Dae-Bok
    • Bulletin of the Korean Chemical Society
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    • v.24 no.3
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    • pp.325-333
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    • 2003
  • An analysis of the electronic structure and bonding in the ternary silicide YNiSi₃is made, using extended Huckel tight-binding calculations. The YNiSi₃structure consists of Ni-capped Si₂dimer layers and Si zigzag chains. Significant bonding interactions are present between the silicon atoms in the structure. The oxidation state formalism of $(Y^{3+})(Ni^0)(Si^3)^{3-}$ for YNiSi₃constitutes a good starting point to describe its electronic structure. Si atoms receive electrons from the most electropositive Y in YNiSi₃, and Ni 3d and Si 3p states dominate below the Fermi level. There is an interesting electron balance between the two Si and Ni sublattices. Since the ${\pi}^*$ orbitals in the Si chain and the Ni d and s block levels are almost completely occupied, the charge balance for YNiSi₃can be rewritten as $(Y^{3+})(Ni^{2-})(Si^{2-})(Si-Si)^+$, making the Si₂layers oxidized. These results suggest that the Si zigzag chain contains single bonds and the Si₂double layer possesses single bonds within a dimer with a partial double bond character. Strong Si-Si and Ni-Si bonding interactions are important for giving stability to the structure, while essentially no metal-metal bonding exists at all. The 2D metallic behavior of this compound is due to the Si-Si interaction leading to dispersion of the several Si₂π bands crossing the Fermi level in the plane perpendicular to the crystallographic b axis.

Mechanical Properties of Styrene-Butadiene Rubber Reinforced with Silica by in situ Tetraethoxysilane Hydrolysis over Acid Catalyst

  • Li, Qingyuan;Li, Xiangxu;Cho, Ur Ryong
    • Elastomers and Composites
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    • v.53 no.2
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    • pp.57-66
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    • 2018
  • Styrene-butadiene rubber (SBR), reinforced with different contents of silica (with or without modification using silane coupling agents), was prepared by a modified sol-gel method involving hydrolyzation of tetraethoxysilane over an acid catalyst. The structures of the as-prepared samples were characterized using various techniques, such as scanning electron microscopy, X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, and thermogravimetric analysis. The mechanical properties of the as-prepared samples were discussed in detail. The results revealed an increasing of the storage modulus (G') with increase in the silica content without modification. In contrast, G' decreased after modification using silane coupling agents, indicating a reduction in the silica-silica interaction and improved dispersion of silica in the SBR matrix. Both tensile stress and hardness increased with increase in the silica content (with modification) in the SBR matrix, albeit with low values compared to the samples with un-modified silica, except for the case of silica modified using (3-glycidyloxypropyl) trimethoxysilane (GPTS). The latter observation can be attributed to the special structure of GPTS and the effort of oxygen atom lone-pair.

Two-Photon Absorption Cross Sections of Dithienothiophene-Based Molecules

  • Chung, Myung-Ae;Lee, Kwang-Sup;Jung, Sang-Don
    • ETRI Journal
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    • v.24 no.3
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    • pp.221-225
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    • 2002
  • We performed nonlinear transmission measurements and quantum-chemical calculations on dithienothiophene(DTT)-based molecules to gain insight into the effect of acceptor and donor groups on two-photon absorption(TPA) properties. The TPA intensity showed dispersion characteristics of the single-photon absorption spectrum. When the molecules included an asymmetric donor-acceptor pair, the single- and two-photon absorption maximum wavelengths were red-shifted more than when the molecules had a symmetric donor-donor structure. We interpreted this result as indicating that the $S_2$ state plays the dominating role in the absorption process of molecules with a symmetric structure. The experimental TPA ${\delta}$ values at the absorption peak wavelength showed a dependence on the structural variations. We found the self-consistent force-field theory and Hartree-Fock Hamiltonian with single configuration interaction formalism to be valid for evaluating TPA ${\delta}$. Although the quantum-chemical calculations slightly underestimated the experimental ${\delta}$ values obtained from nonlinear trans -mission measurements, they reasonably predicted the dependence of the ${\delta}$ value on the structural variations. We confirmed the role of molecular symmetry by observing that donor-donor substituted structure gave the highest experimental and theoretical TPA ${\delta}$ values and that the donor-acceptor substituted structure showed a greater red-shift in the TPA absorption maximum wavelength. Overall, the theoretical ${\delta}$ values of DTT-based molecules were in the order of $10^{-46}\;cm^4{\cdot}s{\cdot}photon^{-1}$ and are higher than that of AF-50 by nearly two orders of magnitude.

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Stress delivery mechanism of Top Bases (팽이기초의 하중전달 메커니즘)

  • Chung, Jin-Hyuck;Do, Jun-Ki;Lee, Song
    • Proceedings of the Korean Geotechical Society Conference
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    • 2009.09a
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    • pp.430-440
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    • 2009
  • Top-Base Foundation(TBF) was developed in Japan as a factory made concrete product. It is actively used in 6,000 sites by the end of 1980s in Japan and applied for a domestic patent in 1985. It is a shallow foundation whose effectiveness is proven by many relevant researchers and engineers. TBF was introduced to Korea in 1991 and has been applied mainly to architectural structures to date. Currently, the effectiveness in bearing capacity and settlement of TBF is being underestimated for civil engineering structures. Characteristics of Top-Base Foundation studied in Japan and Korea is known as follows: (1) as concrete part and crushed stone behave together, they perform the function of rigid mat; (2) the conical part and pile part of TBF disperses load by interaction with the crushed stone; (3) by preventing lateral strain and differential settlement on lower ground, it improves bearing capacity and constrains settlement at the same time. In Korea, it is used mostly in clayey soft grounds. The formula of bearing capacity and settlement of TBF suggested in Japan give the values of the underestimated. bearing capacity while its settlement is overestimated in comparison with the values measured from the field loading test. Therefore, in this study, the stress delivery mechanism of Top-Base Foundation developed in Japan and Floating Top Base developed in Korea is investigated through numerical analysis and laboratory model test.

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Experimental and analytical study on the shear strength of corrugated web steel beams

  • Barakat, Samer;Leblouba, Moussa
    • Steel and Composite Structures
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    • v.28 no.2
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    • pp.251-266
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    • 2018
  • Compared to conventional flat web I-beams, the prediction of shear buckling stress of corrugated web steel beams (CWSBs) is not straightforward. But the CWSBs combined advantages of lightweight large spans with low-depth high load-bearing capacities justify dealing with such difficulties. This work investigates experimentally and analytically the shear strength of trapezoidal CWSBs. A set of large scale CWSBs are manufactured and tested to failure in shear. The results are compared with widely accepted CWSBs shear strength prediction models. Confirmed by the experimental results, the linear buckling analyses of trapezoidal corrugated webs demonstrated that the local shear buckling occurs only in the flat plane folds of the web, while the global shear buckling occurs over multiple folds of the web. New analytical prediction model accounting for the interaction between the local and global shear buckling of CWSBs is proposed. Experimental results from the current work and previous studies are compared with the proposed analytical prediction model. The predictions of the proposed model are significantly better than all other studied models. In light of the dispersion of test data, accuracy, consistency, and economical aspects of the prediction models, the authors recommend their proposed model for the design of CWSBs over the rest of the models.

Carbon Nanotube (CNT) based Transparent Conductive Films for Display Applications (탄소나노튜브 기반 투명전도성 필름 및 이의 응용)

  • Lee, Geon-Woong
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2007.06a
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    • pp.77-77
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    • 2007
  • The development of next generation displays such as flexible display is a major challenge. Most materials and processes in current flat panel display industry cannot be transferred to flexible substrates. Typically, indium tin oxide (ITO) thin films are brittle and need to be deposited at high temperature to achieve an optimal opto-electrical property, therefore ITO films cannot be used as a flexible electrode. Up to date, many alternative materials to ITO have been proposed such as conductive polymers, nanometals, solution deposited transparent conductive oxide(TCO) and carbon nanotubes(CNTs). CNT based transparent conductive films are fabricated on glass and polymer substrates. CNT thin films exhibit a sheet resistance ($R_s$) of nearby $10^3\;{\Omega}/sq$ with a transmittance of around 80% on the visible light range, which is attributed by excellent dispersion and interaction among CNTs, solvents and polymeric binders. This talk will present the current studies, opto-electrical properties, design criteria and its applications for CNT-based transparent conductive films.

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Electric Circuits Modeling of Magnetoelectric Bulk Composites in Low Frequency (ME 소자의 저주파 등가회로 모델링)

  • Chung, Su-Tae;Ryu, Ji-Goo
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.26 no.7
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    • pp.515-521
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    • 2013
  • Magnetoelectric(ME) bulk composites with PZT-PNN-PZN/$Fe_2O_4$ were prepared by using a conventional ceramic methods and investigated on the ME voltage vs frequency of ac magnetic fields. We made the electric equivalent circuits by using the Maxwell-Wagner model and simulated the frequency dependence of ME voltage in low frequency region. ME devices were described by a series of two equivalent circuits of piezoelectric and magnetic, which have the relaxation time ${\tau}$ due to the interaction between ME device and load resistor. Equivalent circuit of piezoelectric material is independent of frequency. However ferrite magnetic materials have Debye absorption and dipolar dispersion, whose equivalent circuit is a function of frequency. Therefore we suggest the resistance in the equivalent circuit is proportion to $1+{\omega}^2{\tau}^2$ and the capacitance is in inverse proportion to $1+{\omega}^2{\tau}^2$ in the magnetic materials.

A Study on the Sulfur-Resistant Catalysts for Water Gas Shift Reaction IV. Modification of $CoMo/γ-Al_2O_3$ Catalyst with K

  • Park, Jin Nam;Kim, Jae Hyeon;Lee, Ho In
    • Bulletin of the Korean Chemical Society
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    • v.21 no.12
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    • pp.1239-1244
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    • 2000
  • A study of K addition to the catalyst of CoMo/ ${\gamma}-Al_2O_3$ was studied. The catalyst with 10 at% of K to Mo atoms in 3C10M, the catalyst added 3 wt% CoO to 10 wt% $MoO_3/{\gamma}-Al_2O_3$, showed the highest activity for water gas shift reaction. The addition of K retarded the reducibility of cobalt-molybdenum catalysts. It gave, however, good dispersion and large BET surface area to the catalysts which were attributed to the disappearance of polymolybdate clustyer such as $Mo_7O_{24}^{6-}$ and the formation of small Mo$O_4^{2-}$ cluster. It was confirmed by the analyses of pore size distribution, activation energy, Raman spectroscopy, and electron diffraction. The activation energies and the frequency factors of the catalysts 3C10M and 5KC10M (the catalyst added 5 at% K for Mo to the catalyst 3C10M) were 43.1 and 47.8 kJ/mole, and 4,297 and 13,505 $sec^{-1}$, respectively. These values were also well correlated with our suggestion. These phenomena were attributed to the direct interaction between K and CoMo oxides irrelevant to the support.

Self-Organized Grafting of Carbon Nanotubes by End-Functionalized Polymers

  • Lee, Sun-Hwa;Park, Ji-Sun;Koo, Chong-Min;Lim, Bo-Kyung;Kim, Sang-Ouk
    • Macromolecular Research
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    • v.16 no.3
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    • pp.261-266
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    • 2008
  • A variety of end-functionalized polymers were grafted spontaneously onto multi-walled carbon nano-tubes (MWNTs) using a solution mixing process. The end-functional groups of the polymers underwent noncovalent grafting to the defect sites at the surface of the purified MWNTs through zwitterionic interaction or hydrogen bonding. The physically grafted polymers including polystyrene (PS), poly(methyl methacrylate) (PMMA), polyethylene oxide (PEO), and polydimethylsiloxane (PDMS) provided sufficient compatibility with an organic solvent or polymer matrix, such that the nanotubes could be finely dispersed in various organic media. This approach is universally applicable to a broad range of polymer-solvent pairs, ensuring highly dispersed carbon nanotubes through simple solution mixing.

THE EFFECT OF SI-RICH LAYER COATING ON U-MO VS. AL INTERDIFFUSION

  • Ryu, Ho-Jin;Park, Jae-Soon;Park, Jong-Man;Kim, Chang-Kyu
    • Nuclear Engineering and Technology
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    • v.43 no.2
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    • pp.159-166
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    • 2011
  • Si-rich-layer-coated U-7 wt%Mo plates were prepared in order to evaluate the diffusion barrier performance of the Si-rich layer in U-Mo vs. Al interdiffusion. Pure Si powder was used for coating the U-Mo plates by annealing at $900^{\circ}C$ for 1 h under vacuum of approximately 1 Pa. Si-rich layers containing more than 60 at% of Si were formed on U-7 wt%Mo plates. Diffusion couple tests were conducted in a muffle furnace at $560-600^{\circ}C$ under vacuum using Si-rich-layer-coated U-Mo plates and pure Al plates. Diffusion couple tests using uncoated U-Mo plates and Al-(0, 2 or 5 wt%)Si plates were also conducted for comparison. Si-rich-layer coatings were more effective in suppressing the interaction during diffusion couple tests between coated U-Mo plate and Al, when compared with U-Mo vs. Al-Si diffusion couples, since only small amounts of Al in the coating could be found after the diffusion couple tests. Si-rich-layer-coated U-7wt%Mo particles were also prepared using the same technique for U-7 wt%Mo plates to observe the microsturctures of the coated particles.