• 제목/요약/키워드: Kinetic mechanism

검색결과 720건 처리시간 0.023초

1,2 Dichloroethane의 열분해에 대한 수치해석 (Numerical Simulations of the Pyrolysis of 1,2 Dichloroethane)

  • 이기용
    • 대한기계학회:학술대회논문집
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    • 대한기계학회 2001년도 춘계학술대회논문집D
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    • pp.697-702
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    • 2001
  • Numerical simulations of 1,2 dichloroethane(EDC) pyrolysis are conducted to understand the process on the production of the vinyl chloride monomer(VCM) and by-products. A chemical kinetic mechanism is developed, the adopted scheme involving 44 gas-phase species and 260 elementary forward and backward reactions. Detailed sensitivity analyses and the rates of production analysis are performed on each of the reactions and the various species, respectively. The concentrations of EDC, VCM, and HCI predicted by this mechanism are in good agreement with those deduced from experiments of commercial and laboratory scale. The mechanism is found to accurately predict the VCM yield and the production of by-products by varying the ranges of pyrolysis temperature, residence time, and pressure which impact on the pyrolysis of 1,2 dichloroethane. The influence of reactions related to H atom on the relative sensitivity of EDC becomes important as the residence time increases. The pyrolysis of EDC mainly occurs through $C_{2}H_{4}Cl_{2}+Cl=CH_{2}ClCHCl$.

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팽윤 전분을 기질로 한 Cyclodextrin Glucanotransferase의 Cyclodextrin 생성반응 기작 (Reaction Mechanixm of Cyclodextrin formation from Swollen Extrusion Starch by cyclocextrin Glucanotransferase)

  • 이용현;조명진;박동찬
    • 한국미생물·생명공학회지
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    • 제23권4호
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    • pp.416-424
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    • 1995
  • Mechanism of the cyclodextrin (CD) production reaction by cyclodextrin glucanotransferase (CGTase) using swollen extrusion starch as substrate was investigated emphasizing the structural features of starch granule. The degree of gelatinization was identified to be the most representative structural characteristic of swollen starch. The most suitable degree of gelatinization of swollen starch for CD production was around 63.52%. The structural transformation of starch granule during enzyme reaction was also followed by measuring the changes of the degree of gelatinization, microcrystallinity, and accessible and inaccessible portion to CGTase action of residual swollen starch. The adsorption phenomenon of CGTase to swollen starch was also examined under various conditions. The inhibition mechanism of CGTase by various CDs was identified to be competitive, most severely by a-CD. The mechanism elucidated will be used for development of a kinetic model describes CD production reaction in heterogeneous enzyme reaction system utilizing swollen extrusion starch.

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Catalytic mechanism and inhibition studies of purine nucleoside phosphorylase (PNP) in micrococcus luteus

  • Choi, Hye-Seon
    • Journal of Microbiology
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    • 제35권1호
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    • pp.15-20
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    • 1997
  • Kinetic studies were done to elucidate the reaction mechanism of purine nucleoside phosphorylase (PNP) in Micrococcus Luteus. PNP catalyzes the reversible phosphorolysis of ribonucleosides to their respective base. The effect of alternative competing substrates suggested that a single enzyme was involved in binding to the active site for all purine nucleosides, inosine, deoxyiosine, guanosine, deoxyguanosine, adenosine and deoxyadenosine. Affinity studies showed that pentose moiety reduced the binding capacity and methylation of ring N-1 of inosine and guanosine had little effect on binding to bacterial enzyme, whereas these compounds did not bind to the mammalian enzymes. The initial velocity and product inhibition studies demonstrated that the predominant mechanism of reaction was an ordered bi, bi reaction. The nucleoside bound to the enzyme first, followed by phosphate. Ribose 1-phosphate was the first product to leave, followed by base.

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가솔린 연료를 위한 대용혼합물의 상세한 화학반응 메카니즘 개발 (Development of a Detailed Chemical Kinetic Reaction Mechanism of Surrogate Mixtures for Gasoline Fuel)

  • 이기용
    • 대한기계학회논문집B
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    • 제33권1호
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    • pp.46-52
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    • 2009
  • The oxidation of surrogate mixtures for gasoline fuel was studied numerically in perfectly stirred reactor(PSR) to develope the needed detailed reaction mechanism. The reaction mechanism was assembled with the mechanisms for the oxidation of iso-octane or kerosene. It was shown that the reaction model predicted reasonably well the concentration profiles of fuel and major species reported in the literature. As the addition of kerosene into iso-octane as fuel was increased, the concentrations of $C_2H_2$ and benzene became high. Especially benzene known as a carcinogen appeared at a very high concentration in the flue gases.

최적 보행 동작 구현을 위한 시뮬레이션 기반 Jansen Mechanism 활용 보행 로봇 설계 및 구현. (Simulation-based Jansen mechanism utilizing walking robot of the design and implementation in order to implement the best walking movement.)

  • 김희찬;김승하
    • EDISON SW 활용 경진대회 논문집
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    • 제5회(2016년)
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    • pp.467-468
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    • 2016
  • The importance of the recent manufacturing industry have been made to invest in a lot of assistance and human resource development at the national dimension in which to rise again. However Learned in actual school education kinetic, and the use to how product design structural knowledge, Often it feels vague unlikely whether it is possible to derive an optimal product. In this study, by using the simulation-based Jansen Mechanism designed a walking robot, after optimization of the numerical consideration when designing for optimum walking motion, through simulation through the actual production resulting numerical information is examined whether valid. In addition, through the actual production was walking robot, to verify the validity of the simulation-based design.

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전기유변성 클러치의 동력전달 메커니즘 제1보: 동력전달 메커니즘의 해석적 전개 (Power Transmission Mechanism of Electrorheological Clutch Part I: Analytical development of power transmission mechanism)

  • 이규한;심현해;김창호;임윤철
    • Tribology and Lubricants
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    • 제13권2호
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    • pp.27-38
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    • 1997
  • ER clutch is a device using ER fluid, so called "intelligent material" and is a power transmission system controlled with electric field strength. This device responses very rapidly when controlled by rapid and continuous electrical signal and can form a servosystem. Wear, noise and vibration during operation is very low level. This study was undertaken to investigate substitutive possibilities of this ER clutch for existing power transmission mechanism. An analytic relationships using rheological model (so called, 'Bingham plastic model') of ER fluid were developed, and operation constraints and optimum design concepts were constructed. With this relationships, typical responses of ER clutch and effects of changing geometric, kinetic parameters of ER clutch and ER fluid properties were described. In conclusion, compared with existing mechanisms, an excellent performance of ER clutch was confirmed.confirmed.

Nucleiphilic Substitution Reactions of Thiophenyl Dimethylacetates and Trimethylacetates wkth Benzylamines in Acetonitfile

  • 오혁근;박치열;이재문;이익춘
    • Bulletin of the Korean Chemical Society
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    • 제22권4호
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    • pp.383-387
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    • 2001
  • The kinetics and mechanism of the reactions of thiophenyl dimethylacetates (TDA) and trimethylacetates (TTA) with benzylamines in acetonitrile are studied. The reactions are first order in both the amine and the substrate. Relatively large values of ${\beta}X(\betanuc$ = 1.1-1.5; TDA and 1.1-1.5; TTA) and ${\beta}Z({\beta}lg$ = -1.8~-2.0; DTA and -1.3~-1.6; TTA) for benzylamines, significantly large kH/kD values (=1.2-1.5; DTA and 1.2-1.5; TTA) involving deuterated benzylamines, and large ${\rho}XZ$ (=0.82; TDA and 1.05; TTA) values are interpreted to indicate stepwise acyl transfer mechanism, but with the hydrogen bonded four center type transition state for benzylamine. The relatively greater magnitudes of ${\rho}XZ$ and the secondary kinetic isotope effects involving deuterated nucleophiles are in line with the proposed mechanism.

리니어 구동 구조의 마찰 저감을 위한 수동형 성장 피복 (A Passively Growing Sheath for Reducing Friction of Linearly Moving Structures)

  • 서한범;김동기;정광필
    • 로봇학회논문지
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    • 제17권2호
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    • pp.159-163
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    • 2022
  • A linearly moving structure in the area where the friction force is dominant - such as ducts filled with grease in the nuclear power plant - experiences increase in friction since the contact surface gets larger as the structure proceeds. To solve this problem is critical for the pipe inspection robot to investigate further area and this makes the system more energy-efficient. In this paper, we propose a passively growing sheath that can be added to linearly moving structures using zipper mechanism. The mechanism enables the linearly moving structures to maintain rolling contact condition against external environment, which provides substantial reduction in kinetic friction. To analyze the effect of the mechanism's head shape, we establish a physical model and compare to the experimental results. Finally, we have shown that the passively growing sheath can be successfully applied to the pipe inspection robot for the nuclear power plant.

HUGE DIRECT NUMERICAL SIMULATION OF TURBULENT COMBUSTION - TOWARD PERFECT SIMULATION OF IC ENGINE -

  • Tanahashi, Mamoru;Seo, Takehiko;Sato, Makoto;Tsunemi, Akihiko;Miyauchi, Toshio
    • 한국전산유체공학회지
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    • 제13권4호
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    • pp.114-125
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    • 2008
  • Current state and perspective of DNS of turbulence and turbulent combustion are discussed with feature trend of the fastest supercomputer in the world. Based on the perspective of DNS of turbulent combustion, possibility of perfect simulations of IC engine is shown. In 2020, the perfect simulation will be realized with 30 billion grid points by 1EXAFlops supercomputer, which requires 4 months CPU time. The CPU time will be reduced to about 4 days if several developments were achieved in the current fundamental researches. To shorten CPU time required for DNS of turbulent combustion, two numerical methods are introduced to full-explicit full-compressible DNS code. One is compact finite difference filter to reduce spatial resolution requirements and numerical oscillations in small scales, and another is well-known point-implicit scheme to avoid quite small time integration of the order of nanosecond for fully explicit DNS. Availability and accuracy of these numerical methods have been confirmed carefully for auto-ignition, planar laminar flame and turbulent premixed flames. To realize DNS of IC engine with realistic kinetic mechanism, several DNS of elemental combustion process in IC engines has been conducted.

Kinetics and Mechanism of the Anilinolysis of (2R,4R,5S)-(+)-2-Chloro-3,4-dimethyl -5-phenyl-1,3,2-oxazaphospholidine 2-Sulfide in Acetonitrile

  • Barai, Hasi Rani;Lee, Hai-Whang
    • Bulletin of the Korean Chemical Society
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    • 제33권3호
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    • pp.1037-1041
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    • 2012
  • The nucleophilic substitution reactions of (2R,4R,5S)-(+)-2-chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholidine 2-sulfide (3) with substituted anilines ($XC_6H_4NH_2$) and deuterated anilines ($XC_6H_4ND_2$) are investigated kinetically in acetonitrile at $5.0^{\circ}C$. The anilinolysis rate of 3 involving a cyclic five-membered ring is considerably fast because of small negative value of the entropy of activation (${\Delta}S^\neq=-2cal\;mol^{-1}\;K^{-1}$) over considerably unfavorable enthalpy of activation (${\Delta}H^\neq=18.0\;kcal\;mol^{-1}$). Great enthalpy and small negative entropy of activation are ascribed to sterically congested transition state (TS) and bulk solvent structure breaking in the TS. A concerted $S_N2$ mechanism with a backside nucleophilic attack is proposed on the basis of the secondary inverse deuterium kinetic isotope effects, $k_H/k_D$ < 1.