• Title/Summary/Keyword: Reaction model

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Interaction Metal Ions with NADH Model Compounds. Cupric Ion Oxidation of Dihydronicotinamides

  • Park, Joon-Woo;Yun, Sung-Hoe;Koh Park, Kwang-Hee
    • Bulletin of the Korean Chemical Society
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    • v.9 no.5
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    • pp.298-303
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    • 1988
  • Kinetic studies on cupric ion ($Cu^{2+}$) oxidation of 1-benzyl- and 1-aryl-1,4-dihydronicotinamides (XNAH) in aqueous solution were performed. In the presence of dioxygen ($O_2$), the reaction followed first order kinetics with respect to both XNAH and $Cu^{2+}$. The oxidation reaction was found to be independent and parallel to the acid-catalyzed hydration reaction of XNAH. The catalytic role of $Cu^{2+}$ for the oxidation of XNAH in the presence of $O_2$ was attributed to $Cu^{2+}/Cu^+$ redox cycle by the reactions with XNAH and $O_2$. The second order rate constants of the Cu2+ oxidation reaction kCu, and acid-catalyzed hydration reaction $k_H$ were strongly dependent on the nature of the substituents in 1-aryl moiety. The slopes of log $k_{Cu}$ vs log $K_H$ and log $k_{Cu}$ vs ${\sigma}_p$ of the substituents plots were 1.64 and -2.2, respectively. This revealed the greater sensitivity of the oxidation reaction rate to the electron density on the ring nitrogen than the hydration reaction rate. A concerted two-electron transfer route involving XNAH-$Cu^{2+}$ complex was proposed for mechanism of the oxidation reaction.

Kinetics Study of Malachite Green Fading in the Presence of TX-100, DTAB and SDS

  • Samiey, Babak;Toosi, Ali Raoof
    • Bulletin of the Korean Chemical Society
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    • v.30 no.9
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    • pp.2051-2056
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    • 2009
  • The rate constants of alkaline fading of malachite green ($MG^+$) was measured in the presence of nonionic (TX-100), cationic (DTAB) and anionic (SDS) surfactants. This reaction was studied under pseudo-first-order conditions at 283∼303 K. The rate of fading reaction showed noticeable dependence on the electrical charge of the used surfactants. It was observed that the reaction rate constants were increased in the presence of TX-100 and DTAB and decreased in the presence of SDS. According to Hughs-Ingold rules for nucleophilic substitution reactions, the electric charge of MG/surfactant compound along with decrease in dielectric constant of $MG^+$ micro-environment in this compound varies the rate of fading reaction. Binding constants of surfactant molecules to $MG^+$ were calculated using cooperativity, pseudo-phase ion exchange and classical models and the related thermodynamic parameters were obtained by classical model. The results show that the binding of $MG^+$ to TX-100 is exothermic and binding of $MG^+$ to DTAB and SDS in some concentration ranges of the used surfactants is endothermic and in the other ones is exothermic.

Optimizing Electrical and Mechanical Properties of Reaction-Sintered SiC by using Different-Sized SiC Particles in Preform

  • Jeon, Young-Sam;Shin, Hyun-Ho;Park, Jin-Soo;Kang, Sang-Won
    • Journal of the Korean Ceramic Society
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    • v.45 no.8
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    • pp.439-442
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    • 2008
  • A series of reaction-sintered SiC was fabricated from preforms with varying volume fractions of two resin-coated SiC particles of different sizes (63 and $18{\mu}m$). The electrical resistivity and mechanical strength were eventually optimized at the small particle volume fraction of $0.3{\sim}0.4$, at which point the porosity of the preform was minimized. This study experimentally proves that additional processes after the formation of the preform, such as silicon infiltration and reaction sintering, do not apparently alter the optimum volume fraction of the preform packing, predicted by an existing analytical model based on solid packing. Thus, the volume fraction of particles of different sizes can be determined practically through the solid packing model to fabricate RSSCs with optimal properties.

A Study on Dynamic Modelling and Mass Properties Estimation of the Lunar Module (달 탐사선의 동역학 모델링 및 관성 모멘트 추정에 관한 연구)

  • Shim, Sang-Hyun;Kim, Kwang-Jin;Lee, Sang-Chul;Ko, Sang-Ho;Rhyu, Dong-Young;Ju, Gwang-Hyeok
    • Journal of the Korean Society for Aviation and Aeronautics
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    • v.18 no.4
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    • pp.30-37
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    • 2010
  • This paper deals with attitude determination and parameter estimation problems for a lunar module. For this we first derive equations of motion for the lunar module by considering allocation locations (configurations) of reaction thruster and a reaction wheel assembly. The lunar module is assumed as a rigid body. In order to include the effect of fuel sloshing on the dynamics of the lunar module, we model it as a spherical pendulum for a simple analysis. For estimating angular rates and moment of inertia of the module, we employ an extended Kalman filter and the least mean square algorithms, respectively. Finally we construct a dynamical model for the lunar module by combining all these elements.

Influence of Coal Conversion Model and Turbulent Mixing Rate in Numerical Simulation of a Pulverized-coal-fired Boiler (미분탄 보일러 연소 해석에서 석탄 반응 모델 및 난류 혼합 속도의 영향 평가)

  • Yang, Joo-Hyang;Kim, Jung-Eun A.;Ryu, Changkook
    • Journal of the Korean Society of Combustion
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    • v.20 no.3
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    • pp.35-42
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    • 2015
  • Investigating coal combustion in a large-scale boiler using computational fluid dynamics (CFD) requires a combination of flow and reaction models. These models include a number of rate constants which are often difficult to determine or validate for particular coals or furnaces. Nonetheless, CFD plays an important role in developing new combustion technologies and improving the operation. In this study, the model selection and rate constants for coal devolatilization, char conversion, and turbulent reaction were evaluated for a commercial wall-firing boiler. The influence of devolatilization and char reaction models was found not significant on the overall temperature distribution and heat transfer rate. However, the difference in the flame shapes near the burners were noticeable. Compared to the coal conversion models, the rate constant used for the eddy dissipation rate of gaseous reactions had a larger influence on the temperature and heat transfer rate. Based on the operation data, a value for the rate constant was recommended.

Computational Modeling of Cyclic Voltammetry on Multi-electron Electrode Reaction using Diffusion Model (확산모델을 이용한 다중전자 전극반응에 대한 순환전위법의 전산모델링)

  • Cho, Ha-Na;Yoon, Do-Young
    • Journal of the Korean Electrochemical Society
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    • v.15 no.3
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    • pp.165-171
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    • 2012
  • Here is implemented MATLAB program to analyze the characteristic curves of cyclic voltammetry which involves the multi-electron electrode reaction considered as key processes in electrochemical systems. For the electrochemical mass-transfer system, Fick's concentration equation subject to semi-infinite diffusion model for the boundary condition was discretized and solved by the explicit finite difference method. The resulting concentration values were converted into currents at each node by using Butler-Volmer equation. Based on the good agreement between the present numerical solution and the existing experimental results, effects of kinetic constants and CV scan rates on the reaction mechanism in multi-electron transfer processes were investigated effectively.

Substituent Effects for the Menschutkin-Type Reaction of Substituted 2-Phenylethyl arenesulfonates with Substituted Pyridines (치환 2-Phenylethyl arenesulfonate 류와 치환 피리딘류의 Menschutkin 형 반응에 관한 치환기 효과)

  • Soo-Dong Yoh;Joong Hyup Kim
    • Journal of the Korean Chemical Society
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    • v.33 no.4
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    • pp.413-418
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    • 1989
  • The rates for the reaction of substituted 2-phenylethyl tosylates with substituted pyridines were measured in acetonitrile and that of 2-PNS with substituted pyridines were investigated in both acetonitrile and methanol. The substitutent effect was accelerated by an electron-donating substituent on both substrate and nucleophile. Results showed that More O'Ferrall and quantum mechanical model of predicting transition state structure suggest the reaction proceeds via an $S_N2$ mechanism, in which bond-breaking is more advanced than bond-formation. Transition state variation predicted with the quantum mechanical model is consistent with the experimental results, whereas the predictions provided by the More O'Ferrall plots is found to be inconsistent in leaving group. In the reaction of 2-PNS, the rate constants in acetonitrile were larger than that in methanol.

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Formation Mechanism of Intermediate Phase in $Ba(Mg_{1/3}Ta_{2/3})O_3$ Microwave Dielectrics

  • Fang, Yonghan;Oh, Young-Jei
    • Journal of the Korean Ceramic Society
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    • v.38 no.10
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    • pp.881-885
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    • 2001
  • Kinetics and mechanisms of intermediate phases formation in $Ba(Mg_{1/3}Ta_{2/3})O_3$, obtained by a solid state reaction were studied. $Ba{Ta_2}{O_6}$ and ${Ba_4}{Ta_2}{O_9}$ as intermediate products were first formed at $700^{\circ}C$. $Ba(Mg_{1/3}Ta_{2/3})O_3$ was appeared at $800^{\circ}C$. Several reactions take place on heating process. $Ba{Ta_2}{O_6}$ is found at the first stage of the reaction, and then $Ba{Ta_2}{O_6}$ or ${Ba_4}{Ta_2}{O_9}$ react with MgO to form $Ba(Mg_{1/3}Ta_{2/3})O_3$. The reaction of $Ba(Mg_{1/3}Ta_{2/3})O_3$ formation does not complete until fired at $1350^{\circ}C$ for 60 min. The kinetics of solid-state reaction between powdered reactants was controlled by diffusion mechanism, and can be explained by the Jander's model for three-dimensional diffusion.

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Effects of the Preheating Treatments of Raw Ginseng in the Model System on the Synthesis of the Maillard Type-Browning Reaction Products of Red Ginseng

  • Suzuki, Yukio;Choi, Kang-Ju;Uchida, Kei;Ko, Sung-Ryong
    • Journal of Ginseng Research
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    • v.28 no.3
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    • pp.136-142
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    • 2004
  • During our investigations on the relationship between the browning reaction of ginseng root and two compounds (arginyl-fructosyl-glucose and arginyl-fructose) in the model system of steaming and heat-drying processes for the preparation of red ginseng, the preheating treatment of main roots of raw ginseng at 60∼70$^{\circ}C$ prior to the steaming and heat-drying processes was found to bring about the gelatinization of starch granules. The enzymatic hydrolysis of gelatinized starch to maltose, a marked formation of maltose, and the increase of both free arginine and total amino acids, resulting the acceleration of the Maillard type-browning reaction of ginseng root during the steaming and heat-drying processes, and the rise of brown color intensity of red ginseng. These results show that the preheating treatment may be effective for the decrease of inside white of red ginseng.

Development of Engineering Model for the Thruster Control Unit and Simulation system of the Reaction Control System (냉가스 추력기 시스템용 EM 제어기 및 점검 시스템 개발)

  • Jeon, Sang-Un;Kim, Ji-Hun;Jeong, Ho-Rak;Choe, Hyeong-Don
    • Aerospace Engineering and Technology
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    • v.5 no.2
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    • pp.188-194
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    • 2006
  • This paper deals with the development of Engineering Model for the TCU( Thruster Control Unit) and simulation system of the reaction control system using cold gas. TCU communicates with TLM(Telemetry) and ground control console so that it transmits monitoring data of pressures and temperatures for reaction control system. The cpu/communication board performs MIL-STD-1553B communication, RS-422 communication, data input/output processing and program loading to EEPROM. We applied Intel 80386DX Microprocessor, 256Kbytes EEPROM and 256Kbytes SRAM for program storage and execution. Also, we developed the direct access interface circuit to EEPROM and simulation system for TCU.

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