• Polymer(Korea)
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• v.25 no.1
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• pp.25-32
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• 2001

The kinetics of ester interchange reaction of dimethyl naphthalate(DMN) with ethylene glycol(EG) has been studied in the range of 180-200 $^{\circ}C$ using zinc and manganese catalysts. The reaction was performed in a semibatch reactor under nonisothermal condition and the degree of reaction was calculated from experimental data of methanol removal rate and reaction temperature. As a reaction model, both the functional group model and the molecular species model were applied and analysed. In case of zinc catalyst, the ratio of reaction rate of methyl hydroxyethyl naphthalate(MHEN) with EG on that of DMN with EG is about 1.4, whereas in case of manganese catalyst the ratio is about 4.3, which implies that the reaction rate is quite dependent on the type of catalyst. In case of zinc catalyst, the reaction order of catalyst concentration on either DMN or MHEN and EG is less than 1, whereas in case of manganese catalyst, the reaction order is larger than 1. The activation energy for zinc and manganese catalyst, irrespective of the type of molecular species, e.g., DMN and MHEN, were found to be 25000 and 28750 cal/mol, respectively. As a result of comparing two reaction model, the molecular species model fits well for the experimental data.

• Journal of Korean Vacuum Science & Technology
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• v.2 no.2
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• pp.85-91
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• 1998

The electrochromic behaviors of de-magnetron sputtered tungsten oxide thin films were investigated during coloration and bleach cycles using in situ real-time spectroscopic ellipsometry. Effective medium approximation and least-squares regression analyses were employed to investigate the electrochromic process. The optical properties of the tungsten oxide film were analyzed using the oscillator model and the evolution of the process using a reaction-limited model. In these analyses, we found that two different reaction rates were associated with the process. We ascribe this behavior to the microstructure of this films.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.32 no.5
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• pp.359-366
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• 2008

A two-dimensional thermal model of proton exchange membrane fuel cell with large active area is developed to investigate the performance of fuel cell with large active area over various thermal management conditions. The core sub-models of the two-dimensional thermal model are one-dimensional agglomerate structure electrochemical reaction model, one-dimensional water transport model, and a two-dimensional heat transfer model. Prior to carrying out the simulation, this study is contributed to set up the operating temperature of the fuel cell with large active area which is a maximum temperature inside the fuel cell considering durability of membrane electrolyte. The simulation results show that the operating temperature of the fuel cell and temperature distribution inside the fuel cell can affect significantly the total net power at extreme conditions. Results also show that the parasitic losses of balance of plant component should be precisely controlled to produce the maximum system power with minimum parasitic loss of thermal management system.

• Bulletin of the Korean Chemical Society
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• v.21 no.12
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• pp.1213-1216
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• 2000

Localized structures with fronts connecting a Turing patterns and Hopf oscillations are found in discrete reaction-diffusion system. The Chorite-Iodide-Malonic Acid (CIMA) reaction model is used for a reaction scheme. Localized structures in discrete reaction-diffusion system have more diverse and interesting features than ones in continuous system. Various localized structures can be obtained when a single perturbation is applied with variation of coupling strength of two intermediates. Roles of perturbations are not so simple that perturbations are sources of both Turing patterns and Hopf oscillating domains, and spatial distribution of them is determined by strength of a perturbation applied initially.

• Bulletin of the Korean Chemical Society
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• v.25 no.1
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• pp.69-72
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• 2004

The N-alkylation of 4-aminopyrimidine with a tetrahydro-3-aza-cyclopropa[c]inden-5-one, which is a model reaction of the pharmacophore of duocarmycins, was studied with a quantum chemical method. We consider two factors for the acceleration of the N-alkylation; distortion and protonation of the model pharmacophores. The distortion of the spirocyclopropyl moiety in the model spirocyclopropylcyclohexadienone could induce an intrinsic energy of 3-4 kcal/mol, but the protonation on the carbonyl oxygen of the model cyclohexadienone lowers the transition energy of the N-alkylation of 4-aminopyrimidine dramatically (~46 kcal/mol) and is considered to play a major role in the enzyme reaction. The distorted and protonated spirocyclohexadienone is exothermally relieved to a phenol with the heat of reaction of -37 kcal/mol. The protonation process is proposed to be the mode of action of duocarmycins in the DNA alkylation.

• Journal of the Korean Society of Combustion
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• v.19 no.4
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• pp.49-55
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• 2014

Design criterion for the size of micro Pt-catalytic combustor is investigated in terms of heat release rate. One-dimensional plug flow model is applied to determine the surface reaction constants using the experimental data at stoichiometric butane-air mixture. With these reaction constants, the mass fraction of butane and heat release rate predicted by the plug flow model are in good agreement with the experimental data at the combustor exit. The relationship between the size of micro catalytic combustor and mixture flowrate is introduced in the form of product of two terms-the effect of fuel conversion efficiency, and the effect of chemical reaction rate and mass transfer rate.

• Korean Chemical Engineering Research
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• v.46 no.2
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• pp.301-309
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• 2008

In this study, the effect of formaldehyde to phenol (F/P) molar ratios, catalyst wt%, and reaction temperature on the chemical structure was studied utilizing a two-level full factorial experimental design. The effect of three variables on the chemical structure was analyzed by using three-way ANOVA of SPSS. Concentration of methyrol-substituted phenols after 300 min addition reaction increased with higher the F/P mole ratio, lower the reaction temperature and lower the catalyst wt%. Resol catalysed by barium hydroxide showed higher addition of formaldehyde onto ortho positions of phenolic rings. A simplified elementary reaction model for resole type phenolic resin formation which do not consider the dissociation of phenolic compounds and the fraction of formaldehyde in the form of methylene glycol was proposed and compared with Zavitsas' type models. Elementary reaction model showed error of 2.79% compared to the error of 3.27% in Zavitsas' type models. It was thought that the elementary reaction model could be used to predict the behavior of addition reaction in resol formation.

• Bulletin of the Korean Chemical Society
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• v.19 no.7
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• pp.733-737
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• 1998

Using an atom superposition and electron delocalization molecular orbital (ASED-MO) method, we have compared adsorption properties of adsorbates on the Pt(Ill) surface with the Pt(lll)/γ-Al203 surface in the ethylene hydrogenation reaction. In two-layer thick model systems, the calculated activation energy of the hydrogenation by the surface platinum hydride is equal to the energy by the hydride over supported platinum/γ-alumina. The transition structure on platinum is very close to the structure on the supported platinum/γ-alumina surface. Hydrogenation by the surface hydride on platinum can take place easily because the activation energy is about 0.5 eV less than hydrogenation by ethylidene. On supported platinum/,y-alumina the activation energy of the hydride mechanism is about 0.61 eV less than that of ethylidene mechanism. In one-layer thick model systems, the activation energy of hydrogenation by ethylidene is about 0.13 eV less than the activation energy of hydride reaction. The calculated activation energy by the hydride over the supported platinum y-alumina is 0. 24 eV higher than the platinum surface. We have found from this result that the catalytic properties of one-layer thick model systems have been influenced by the support but the two-layer thick model systems have not been influenced by the support.

• Journal of the Korean Society of Combustion
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• v.15 no.4
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• pp.1-8
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• 2010

Mild combustion is considered as a promising combustion technology for energy saving and low emission of combustion product gases. In this paper, the controllability of reaction region in mild combustion is examined by using co-axial air nozzle. For this purpose, numerical approach is carried out. Propane is considered for fuel and air is considered for oxidizer and the temperature of air is assumed 900K slightly higher than auto ignition temperature of propane. But unlike main air, the atmospheric condition of co-axial air is considered. Various cases are conducted to verify the characteristics of Co-Axial air burner configuration. The use of coaxial air can affect reaction region. These modification help the mixing between fuel and oxidizer. Then, reaction region is reduced compare to normal burner configuration. The enhancement of main air momentum also affects on temperature uniformity and reaction region. The eddy dissipation concept turbulence/chemistry interaction model is used with two step of global chemical reaction model.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2020.11a
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• pp.90-91
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• 2020

Utilization of upgraded fine fly ash in cement-based materials has been proved by many researchers as an effective method to improve compressive strength of cement based materials at early ages. The addition of fine fly ash has introduced dilution effect, enhanced pozzolanic reaction effect, nucleation effect and physical filling effect into cement-fly ash system. In this study, an integrated reaction model is adpoted to quantify the contributions from cement hydration and pozzolanic reaction to compressive strength. A modified model related to the physical filling effect is utilized to calculate the compressive strength increment considering the gradual dissolution of fly ash particles. Via combination of these two parts, a numerical model has been proposed to predict the compressive strength development of fine fly ash mortar considering fly ash fineness. The reliability of the model is validated through good agreement with the experimental results from previous articles.