• Title/Summary/Keyword: reaction surface method

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Transition-State Structures for Solvolysis of Methanesulfonyl Chloride

  • 양기열;강금덕;구인선;이익준
    • Bulletin of the Korean Chemical Society
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    • 제18권11호
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    • pp.1186-1191
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    • 1997
  • Solvolyses of methanesulfonyl chloride (CH3SO2Cl) in water and methanol have been studied theoretically using ab initio self-consistent reaction field (SCRF) molecular orbital method. All stationary structures including transition state on the potential energy surface in solution have been found and compared with the gas phase structures. The overall reaction occurs via a concerted SN2 mechanism with a non-cyclic trigonal bipyramidal transition state, and the activation barrier is lowered significantly in solution. The transition state for the hydrolysis reaction is looser than that for the methanolysis reaction, and this is in accord with the experimental findings that an SN2 type mechanism, which is shifted toward an SN1 process or an SAN process in the hydrolysis and alcoholysis reaction, respectively, takes place. The catalytic role of additional solvent molecules appears to be a purely general-base catalysis based on the linear transition structures. Experimental barrier can be estimated by taking into account the desolvation energy of nucleophile in the reaction of methanesulfonyl chloride with bulk solvent cluster as a nucleophile.

Surface-Enhanced Raman Scattering of Benzenethiol Adsorbed on Silver-Exchanged Copper Powders

  • Shin, Kuan-Soo;Ryoo, Hyun-Woo;Lee, Yoon-Mi;Kim, Kwan
    • Bulletin of the Korean Chemical Society
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    • 제29권2호
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    • pp.445-449
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    • 2008
  • Micrometer-sized copper (mCu) powders are weakly surface-enhanced Raman scattering (SERS) active by the excitation at 632.8 nm, but nearly ineffective as a SERS substrate at 514.5 nm excitation. The SERS activity of mCu powders at both excitation wavelengths can be increased dramatically by a simple method of the galvanic exchange reaction with AgNO3 in aqueous medium. In this work, the SERS activity of the Ag-exchanged Cu powders (mCu@Ag) has been evaluated by taking a series of Raman spectra using benzenethiol (BT) as the probe molecule. It is clearly confirmed by field emission scanning electron microscopy and X-ray diffractometry that the SERS activity of mCu@Ag powders is, in fact, highly dependent on the extent of galvanic reaction.

무전해 니켈 도금법으로 제조된 니켈-다이아몬드 복합분체의 특성 (Characteristics of Nickel-Diamond Composite Powders by Electroless Nickel Plating)

  • 안종관;김동진;;이재령;이익규;정헌생
    • 한국분말재료학회지
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    • 제11권3호
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    • pp.224-232
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    • 2004
  • Ni-diamond composite powders with nickel layer of round-top type on the surface of synthetic diamond (140/170 mesh) were prepared by the electroless plating method (EN) with semi-batch reactor. The effects of nickel concentration, feeding rates of reductant, temperature, reaction time and stirring speeds on the weight percentage and morphology of deposited Ni, mean particle size and specific surface area of the composite powders were investigated by Atomic Adsortion Spectrometer, SEM-EDX, PSA and BET. It was found that nucleated Ni-P islands, acted as catalytic sites for further deposition and grown into these relatively thick layers with nodule-type on the surface of diamond by a lateral growth mechanism. The weight percentage of Ni in the composite powder increased with reaction time, feeding rate of reductant and temperature, but decreased with stirring speed. The weight percentage of Ni in Ni-diamond composite powder was 55% at 150 min., 200 rpm and 7$0^{\circ}C$ .

Adsorption Selectivities between Hydroxypyridine and Pyridone Adsorbed on the Ge(100) Surface

  • Lee, Myungjin;Lee, Hangil
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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    • pp.137-137
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    • 2013
  • The most stable adsorption structures and their corresponding energies of 4-pyridone, 4-hydroxypyridine, 2-pyridone and 2-hydroxypyridine have been investigated by Density Functional Theory (DFT) calculation method and high-resolution photoemission spectroscopy (HRPES). We confirmed that between the two reaction centers of 4- and 2-pyridone, only O atom of carbonyl functional group can act as a Lewis base and thus, O dative bonding structure is the most stable. On the other hand, we clarified that both the two reaction centers (the cyclic N atom and the O atom of hydroxyl functional group) of 4- and 2-hydroxypyridine (tautomers of 4- and 2-pyridone) can successfully function as a Lewis base. Through the interpretation of the N 1s and O 1s core level spectra obtained using HRPES, we could confirm the electronic structures and bonding configurations of these molecules with a coverage dependence on the Ge(100) surface.

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페놀수지 탄화 코팅법을 이용한 섬유강화 복합재료 계면 형성에 관한 연구 (Novel Phenol Resin Carbonizing Method for Carbon Interlayer Coating between Reinforcing Fiber and Matrix in Fiber Reinforced Ceramic Composite)

  • 김세영;우상국;한인섭
    • 한국세라믹학회지
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    • 제46권3호
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    • pp.301-305
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    • 2009
  • The novel carbon coating process for interlayer of fiber reinforced ceramic composites between fiber and matrix was performed by carbonizing phenolic resin solution that coated on fiber surface in $N_2$ atmosphere at $600^{\circ}C$ to improve the strength and fracture toughness of CMC(ceramic matrix composite). 160 nm carbon layer was coated on fiber surface with 5 vol% of phenolic resin solution. Since the process temperature ($600^{\circ}C$) is lower than chemical vapor deposition($900{\sim}1000^{\circ}C$), the strength and toughness could be preserved. Furthermore the coating thickness uniformity was improved to 8% of deviation along the stacking sequence. Therefore, prevention from fiber degradation during coating process and controlling coating thickness uniformity along the preform depth were achieved by coating with phenolic resin carbonizing method.

Fabrication and Photocatalytic Properties of Visible Light Responsive Cuprous Oxide Cubes

  • Lin, Jiudong;Tao, Feifei;Sheng, Congcong;Li, Jianwei;Yu, Xiaoding
    • Bulletin of the Korean Chemical Society
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    • 제35권4호
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    • pp.1110-1116
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    • 2014
  • The cuprous oxide cubes with the special porous surface constructed by nano-prisms have been successfully fabricated by a solvothermal method. The template-free method is simple and facile without any surfactant. The X-ray powder diffraction (XRD) pattern suggests that the as-prepared product is the pure primitive cubic $Cu_2O$. The effects of the experimental parameters, such as the reaction temperature, reaction time and the concentration of sodium acetate anhydrous, on the morphologies of the products were investigated in detail by the scanning electron microscopy (SEM). Based on the time-dependent experiments, the possible formation mechanism was proposed. Using photocatalytic degrading reactive dyes as the model reaction and xenon lamp to simulate sunlight, the $Cu_2O$ cubes with the porous surface might possess higher photocatalytic activity than those of the commercial $Cu_2O$ powder in the visible-light region, indicating the excellent photocatalytic performance.

Reliability analysis of steel cable-stayed bridges including soil-pile interaction

  • Cheng, Jin;Liu, Xiao-luan
    • Steel and Composite Structures
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    • 제13권2호
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    • pp.109-122
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    • 2012
  • An efficient and accurate algorithm is proposed to evaluate the reliability of cable-stayed bridges accounting for soil-pile interaction. The proposed algorithm integrates the finite-element method and the response surface method. The finite-element method is used to model the cable-stayed bridge including soil-pile interaction. The reliability index is evaluated based on the response surface method. Uncertainties in the superstructure, the substructure and load parameters are incorporated in the proposed algorithm. A long span steel cable-stayed bridge with a main span length of 1088 m built in China is considered as an illustrative example. The reliability of the bridge is evaluated for the strength and serviceability performance functions. Results of the study show that when strength limit states for both girder and tower are considered, soil-pile interaction has significant effects on the reliability of steel cable-stayed bridges. Further, a detailed sensitivity study shows that the modulus of subgrade reaction is the most important soil-pile interaction-related parameter influencing the reliability of steel cable-stayed bridges.

수소발생반응을 위한 Ni4Cr 나노 섬유 전기화학 촉매 합성 및 특성 분석 (Synthesis and Characterization of Ni4Cr Nanofiber Electrocatalyst for Hydrogen Evolution Reaction)

  • 이정훈;장명제;박유세;최승목;김양도;이규환
    • 한국표면공학회지
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    • 제50권5호
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    • pp.322-331
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    • 2017
  • Hydrogen evolution reaction(HER) was studied over $Ni_4Cr$ nanofibers(NFs) prepared by electrospinning method and oxidation/reduction heat treatment for alkaline water electrolysis. The physicochemical and electrochemical properties such as average diameter, lattice parameter, HER activity of synthesized $Ni_4Cr$ NFs could be modified by proper electrospinning process condition and reduction temperature. It was shown that $Ni_4Cr$ NFs had average diameter from 151 to 273 nm. Also, it exhibited the overpotential between 0.419 V and 0.526 V at $1mA/cm^2$ and Tafel slope of -334.75 mV to -444.55 mV per decade in 1 M KOH solution. These results indicate that $Ni_4Cr$ NFs with reduction heat treatment at $600^{\circ}C$ show thinnest diameter and highest HER activity among the other catalysts.

동적 표면 제어 기반의 매니퓰레이터 장착 드론의 추종 제어 (Dynamic Surface Control Based Tracking Control for a Drone Equipped with a Manipulator)

  • 이근욱;최윤호
    • 전기학회논문지
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    • 제66권7호
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    • pp.1123-1130
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    • 2017
  • This paper deals with the dynamic surface control based tracking control for a drone equipped with a 2-DOF manipulator. First, the dynamics of drone and 2-DOF manipulator are derived separately. And we obtain the combined model of a drone equipped with a manipulator considering the inertia and the reactive torque generated by a manipulator. Second, a dynamic surface control based attitude and altitude control method is presented. Also, multiple sliding mode control based position control method is presented. The system stability and convergence of tracking errors are proven using Lyapunov stability theory. Finally, the simulation results are given to verify the effectiveness of the proposed control method.

광화학적 방법을 통한 InP계 양자점 표면결함 부동태화 연구 (Study on Surface-defect Passivation of InP System Quantum Dots by Photochemical Method)

  • 김도연;박현수;조혜미;김범성;김우병
    • 한국분말재료학회지
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    • 제24권6호
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    • pp.489-493
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    • 2017
  • In this study, the surface passivation process for InP-based quantum dots (QDs) is investigated. Surface coating is performed with poly(methylmethacrylate) (PMMA) and thioglycolic acid. The quantum yield (QY) of a PMMA-coated sample slightly increases by approximately 1.3% relative to that of the as-synthesized InP/ZnS QDs. The QYs of the uncoated and PMMA-coated samples drastically decrease after 16 days because of the high defect state density of the InP-based QDs. PMMA does not have a significant effect on the defect passivation. Thioglycolic acid is investigated in this study for the effective surface passivation of InP-based QDs. Surface passivation with thioglycolic acid is more effective than that with the PMMA coating, and the QY increases from 1.7% to 11.3%. ZnS formed on the surface of the InP QDs and S in thioglycolic acid show strong bonding property. Additionally, the QY is further increased up to 21.0% by the photochemical reaction. Electron-hole pairs are formed by light irradiation and lead to strong bonding between the inorganic and thioglycolic acid sulfur. The surface of the InP core QDs, which does not emit light, is passivated by the irradiated light and emits green light after the photochemical reaction.