• Title/Summary/Keyword: Potential energy surfaces

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Surface Treatment and Dyeability of Poly(phenylene sulfide) Films by UV/O3 Irradiation (UV/Ozone 조사에 의한 Poly(phenylene sulfide) 필름의 표면처리와 염색성)

  • Jang, Yong-Joon;Jang, Jin-Ho
    • Textile Coloration and Finishing
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    • v.23 no.4
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    • pp.284-289
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    • 2011
  • Poly(phenylene sulfide)(PPS) films were photooxidized under UV/ozone irradiation. The effect of UV energy on the surface properties of the UV-irradiation PPS films were investigated by the measurement of reflectance, surface roughness, and contact angle. Reflectance decreased at the wavelength of 400nm and the surface roughness increased with increased UV energy. The improvement in hydrophilicity with increased $O_{1s}/C_{1s}$ was caused by the introduction of hydrophilic $SO_2$ bond. Surface energy increased from 46.6 to $78.3mJ/m^2$ with increased UV energy up to $21.2J/cm^2$. Also zeta potential decreased with increased UV energy. The increased dyeability to cationic dyes may be due to the photochemically introduced anionic and dipolar dyeing sites on the PPS films surfaces.he photochemically introduced anionic and dipolar dyeing sites on the PPS films surfaces.

Photodissociation Dynamics of Allyl Alcohol in UV: The Exit Channel Barrier for OH Production

  • Lee, Ji-Hye;Kang, Tae-Yeon;Kwon, Chan-Ho;Hwang, Hyon-Seok;Kim, Hong-Lae
    • Bulletin of the Korean Chemical Society
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    • v.32 no.2
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    • pp.510-514
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    • 2011
  • Photodissociation dynamics of allyl alcohol ($H_2C$=CH-$CH_2OH$) has been investigated at 205 - 213 nm along the UV absorption band by measuring rotationally-resolved laser-induced fluorescence spectra of OH radicals. Observed energy partitioning of the available energy among products at all photon energies investigated was similar and the barrier energy for OH production is about 574.7 kJ/mol from the OH yield measurements. The potential energy surfaces for the $S_0$, $T_1$, and $S_1$ excited states along the dissociation coordinate were obtained by ab initio quantum chemical calculations. The observed energy partitioning was successfully modeled by the "barrier-impulsive model" with the reverse barrier and the geometry obtained by the calculated potential energy surfaces. The dissociation takes place on the $T_1$ excited state potential energy surface with an energy barrier in the exit channel and a large portion of the photon energy is distributed in the internal degrees of freedom of the polyatomic products.

The Determination of Interconversion Barrers of Oxygen-Containing Cyclohexene Analogues

  • Ju, Jae Beom;Lee, Su No;Lee, Guk Haeng
    • Bulletin of the Korean Chemical Society
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    • v.17 no.1
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    • pp.7-11
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    • 1996
  • The interconversion barriers between two twisted conformers of four oxygen-containing cyclohexene analogues have been investigated utilizing a periodic hindered pseudorotational model, molecular mechanics (MM3) calculations, and previously reported far-infrared spectra. The six-fold pseudorotational potential energy function satisfactorily fits the observed bending transitions. The interconversion barrier heights calculated from the pseudorotational model show excellent agreement with those determined from two-dimensional potential energy surfaces for the ring-bending and ring-twisting vibrations. The barriers to interconversion range from 3350 $cm^{-1}$ (9.6 kcal/mol) to 3890 $cm^{-1}$ (11.1 kcal/mol) for four oxygen-containing cyclohexene analogues.

Bio-Inspired Micro/Nanostructures for Functional Applications: A Mini-Review

  • Young Jung;Inkyu Park
    • Journal of Sensor Science and Technology
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    • v.32 no.1
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    • pp.31-38
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    • 2023
  • Three-dimensional (3D) micro/nanostructures based on soft elastomers have received extensive attention in recent years, owing to their potential and advanced applicability. Designing and fabricating 3D micro/nanostructures are crucial for applications in diverse engineering fields, such as sensors, harvesting devices, functional surfaces, and adhesive patches. However, because of their structural complexity, fabricating soft-elastomer-based 3D micro/nanostructures with a low cost and simple process remains a challenge. Bio-inspired designs that mimic natural structures, or replicate their micro/nanostructure surfaces, have greatly benefited in terms of low-cost fabrication, scalability, and easy control of geometrical parameters. This review highlights recent advances in 3D micro/nanostructures inspired by nature for diverse potential and advanced applications, including flexible pressure sensors, energy-harvesting devices based on triboelectricity, superhydrophobic/-philic surfaces, and dry/wet adhesive patches.

Bioinspired Metal Surfaces by Plasma Treatment

  • Yu, Ui-Seon;Go, Tae-Jun;O, Gyu-Hwan;Mun, Myeong-Un
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.02a
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    • pp.97-97
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    • 2013
  • The exterior structures of natural organisms have continuously evolved by controlling wettability, such as the Namib Desert beetle, whose back has hydrophilic/hydrophobic contrast for water harvesting by mist condensation in dry desert environments, and some plant leaves that have hierarchical micro/nanostructures to collect or repel liquid water. In this work, we have provided a method for wettability contrast on metals by both nano-flake or needle patterns and tuning of the surface energy. Metals including steel alloys and aluminum were provided with hierarchical micro/nanostructures of metaloxides induced by fluorination and a subsequent catalytic reaction of fluorine ions on metal surfaces in water with various ranges from room to boiling temperature of water. Then, a hydrophobic material was deposited on the structured surfaces, rendering superhydrophobicity. Plasma oxidization induces the formation of superhydrophilic surfaces on selective regions surrounded by superhydrophobic surfaces. We show that wettability contrast surfaces align liquid water within patterned hydrophilic regions during the condensation process. Furthermore, this method could have a greater potential to align other liquids or living cells.

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Research and Anaysis of Wave Energy Characteristic for Wave Generation System

  • Oh Jin-Seok
    • Journal of Advanced Marine Engineering and Technology
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    • v.30 no.4
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    • pp.520-526
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    • 2006
  • Wave Energy is a derivative of the solar energy input to the earth, which is accumulated on open water surfaces by the action of the winds Waves are disturbances in the water surface. This paper is interested primarily in progressive waves, which carry energy from one place to another Waves are irregular in size and frequency. Moreover the surface of the sea is one of the most hostile environments for engineering structures and materials. The idea of harnessing the tremendous power of the ocean's waves is not new. Hundreds of wave energy conversion techniques have been suggested over the last two centuries. Although many WECS (Wave Energy Conversion Systems) have been invented, only a few systems have been tested and evaluated. This paper describes the characteristic of WES (Wave Energy System) in terms of, devices, resource and potential, etc.. Finally, this paper provides a summary of general and specific conclusions and recommendations concerning WECS potential in Korea.

Potential Energy Surfaces for Ligand Exchange Reactions of Square Planar Diamagnetic PtY2L2 Complexes:Hydrogen Bond (PtY2L2···L') versus Apical (Y2L2Pt···L') Interaction

  • Park, Jong-Keun;Kim, Bong-Gon
    • Bulletin of the Korean Chemical Society
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    • v.27 no.9
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    • pp.1405-1417
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    • 2006
  • The geometrical structures, potential energy surfaces, and energetics for the ligand exchange reactions of tetracoordinated platinum $(PtY_2L_2\;:\;Y,\;L=Cl^-,\;OH^-,\;OH_2,\;NH_3)$ complexes in the ligand-solvent interaction systems were investigated using the ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The potential energy surfaces for the ligand exchange reactions used for the conversions of $(PtCl_4\;+\;H_2O)^{^\ast_\ast}\;to\;[PtCl_3(H_2O)\;+\;Cl^-]$ and $[Pt(NH_3)_2Cl_2\;+\;H_2O]$$[Pt(NH_3)_2Cl_2\;+\;H_2O]$ to $[Pt(NH_3)_2Cl(H_2O)\;+\;Cl^-] $ were investigated in detail. For these two exchange reactions, the transition states $([PtY_2L_2{\cdot}{\cdot}{\cdot}L^\prime])^{^\ast_\ast} $ correspond to complexes such as $(PtCl_4{\cdot}{\cdot}{\cdot}H_2O)^{^\ast_\ast}$ and $[Pt(NH_3)_2Cl_2{\cdot}{\cdot}{\cdot}H_2O]^{^\ast_\ast}$, respectively. In the transition state, $([PtCl_4{\cdot}{\cdot}{\cdot}H_2O]^{^\ast_\ast}$ and $[Pt(NH_3)_2Cl_2{\cdot}{\cdot}{\cdot}H_2O]]^{^\ast_\ast})$ have a kind of 6-membered $(Pt-Cl{\cdot}{\cdot}{\cdot}HOH{\cdot}{\cdot}{\cdot}Cl)$ and $(Pt-OH{\cdot}{\cdot}{\cdot}Cl{\cdot}{\cdot}{\cdot}HN)$ interactions, respectively, wherein a central Pt(II) metal directly combines with a leaving $Cl^-$ and an entering $H_2O$. Simultaneously, the entering $H_2O$ interacts with a leaving $Cl^-$. No vertical one metal-ligand interactions $([PtY_2L_2{\cdot}{\cdot}{\cdot}L^\prime]) $ are found at the axial positions of the square planar $(PtY_2L_2)$ complexes, which were formed via a vertically associative mechanism leading to $D_{3h}$ or $C_{2v}$-transition state symmetry. The geometrical structure variations, molecular orbital variations (HOMO and LUMO), and relative stabilities for the ligand exchange processes are also examined quantitatively. Schematic diagrams for the dissociation reactions of {PtCl4(H2O)n(n=2,4)} into {$PtCl_3(H_2O)_{(n-2)}\;+\;Cl^-(H_2O)_2$} and the binding energies {$PtCl_4(H_2O)_n$(n = 1-5)} of $PtCl_4$ with water molecules are drawn.

Fully nonlinear time-domain simulation of a backward bent duct buoy floating wave energy converter using an acceleration potential method

  • Lee, Kyoung-Rok;Koo, Weoncheol;Kim, Moo-Hyun
    • International Journal of Naval Architecture and Ocean Engineering
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    • v.5 no.4
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    • pp.513-528
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    • 2013
  • A floating Oscillating Water Column (OWC) wave energy converter, a Backward Bent Duct Buoy (BBDB), was simulated using a state-of-the-art, two-dimensional, fully-nonlinear Numerical Wave Tank (NWT) technique. The hydrodynamic performance of the floating OWC device was evaluated in the time domain. The acceleration potential method, with a full-updated kernel matrix calculation associated with a mode decomposition scheme, was implemented to obtain accurate estimates of the hydrodynamic force and displacement of a freely floating BBDB. The developed NWT was based on the potential theory and the boundary element method with constant panels on the boundaries. The mixed Eulerian-Lagrangian (MEL) approach was employed to capture the nonlinear free surfaces inside the chamber that interacted with a pneumatic pressure, induced by the time-varying airflow velocity at the air duct. A special viscous damping was applied to the chamber free surface to represent the viscous energy loss due to the BBDB's shape and motions. The viscous damping coefficient was properly selected using a comparison of the experimental data. The calculated surface elevation, inside and outside the chamber, with a tuned viscous damping correlated reasonably well with the experimental data for various incident wave conditions. The conservation of the total wave energy in the computational domain was confirmed over the entire range of wave frequencies.

Determination of Tool Orientation in 5-Axis Milling Using Potential Energy Method (포텐셜 에너지를 이용한 5축 NC 밀링의 공구방향 결정)

  • Cho, Inhaeng;Lee, Kunwoo
    • Journal of the Korean Society for Precision Engineering
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    • v.13 no.6
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    • pp.161-167
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    • 1996
  • In five-axis milling, optimal CL-data (cutter location data) should be generated to have advantages over three-axis milling in terms of accuracy and efficiency. This paper presents an algorithm for generating collision-free CL-data for five-axis milling using potential energy method. By virtually charging the cutter and part surfaces with static electricity, global collision as wells as local interference is eliminated. Additionally, machining efficiency is improved by minimizing the curvature difference between the part surface and tool swept surface at a CC-point (cutter contact point) simultaneously.

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Determination of Tool Orientation in 5-axis Milling Using Potential Energy Method (포텐셜 에너지를 이용한 5축 NC 밀링의 공구방향 결정)

  • 조인행;이건우
    • Proceedings of the Korean Society of Precision Engineering Conference
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    • 1994.10a
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    • pp.199-204
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    • 1994
  • A method for determining the collision-free tool orientation for 5-axis milling is presented. In 5-axis milling, the proper tool orientation as well as the optimal CC-data has to be selected to machine the workpiece efficiently and accurately and accurately. Essentially, the tool orientation should be determined to avoid collisions between the tool and workpiece and to enable efficient machining. In this work, the tool orientation is determined at every CC-point which is assumed to be given. The procedure uses the potential energy method that assumes the tool and the part surfaces are charged with static electricity. This approach can detect can deteat both global and local collisions (gouging) irrespective of the tool shape. Further, in order to increase the machining efficiency, the material removal rate is maximized simultaneously.

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