• Bulletin of the Korean Chemical Society
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• v.12 no.6
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• pp.692-698
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• 1991

The reaction path Smoluchowski equation approach developed in a recent work to calculate the rate constant for a diffusive multidimensional barrier crossing process is extended to incorporate the configuration-dependent diffusion matrix. The resulting formalism is then applied to the investigation of stilbene photoisomerization dynamics. Adapting a model two-dimensional potential and a model diffusion matrix proposed by Agmon and Kosloff [J. Phys. Chem.,91 (1987) 1988], we derive an eigenvalue equlation for the relaxation rate constant of the stilbene photoisomerization. This eigenvalue equation is solved numerically by using the finite element method. The advantages and limitations of the present method are discussed.

• Journal of Environmental Science International
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• v.26 no.7
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• pp.859-868
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• 2017

In this study, the reductive dechlorination of triclosan using zero-valent iron (ZVI, $Fe^0$) and modified zero-valent iron (i.e., acid-washed iron (Aw/Fe) and palladium-coated iron (Pd/Fe)) was experimentally investigated, and the reduction characteristics were evaluated by analyzing the reaction kinetics. Triclosan could be reductively decomposed using zero-valent iron. The degradation rates of triclosan were about 50% and 67% when $Fe^0$ and Aw/Fe were used as reductants, respectively, after 8 h of reaction. For the Pd/Fe system, the degradation rate was about 57% after 1 h of reaction. Thus, Pd/Fe exhibited remarkable performance in the reductive degradation of triclosan. Several dechlorinated intermediates were predicted by GC-MS spectrum, and 2-phenoxyphenol was detected as the by-product of the decomposition reaction of triclosan, indicating that reductive dechlorination occurred continuously. As the reaction proceeded, the pH of the solution increased steadily; the pH increase for the Pd/Fe system was smaller than that for the $Fe^0$ and Aw/Fe system. Further, zero-order, first-order, and second-order kinetic models were used to analyze the reaction kinetics. The first-order kinetic model was found to be the best with good correlation for the $Fe^0$ and Aw/Fe system. However, for the Pd/Fe system, the experimental data were evaluated to be well fitted to the second-order kinetic model. The reaction rate constants (k) were in the order of Pd/Fe > Aw/Fe > $Fe^0$, with the rate constant of Pd/Fe being much higher than that of the other two reductants.

• 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.

• Journal of the Ergonomics Society of Korea
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• v.25 no.4
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• pp.23-33
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• 2006

The purpose of this study is to determine the economical standard of road signs by verifying the difference of driver's recognition and reaction time according to the space rate of letters on the road signs. For this reason, indoor simulations was conducted to confirm difference of recognition and reaction time on six sign-targets having different space rate. Also, a negative binomial regression model was used to find the main factors which could lower the rate of misreading. For this model, increasing of legibility of sign is not only simple enlargement of sign, but also suitable match of letters and sign. The result of this study is capable of verifying the importance of the space rate in road signs, and being utilized as a effective method to determine the standard of the road signs.

• Journal of Environmental Impact Assessment
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• v.29 no.6
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• pp.403-413
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• 2020

A mathematical model comprised with eight simultaneous quasi-linear partial differential equations was suggested to provide optimal chlorination strategy. Upstream weighted finite element method was employed to construct multidimensional numerical code. The code was verified against measured concentrations in three type of reactors. Boundary conditions and reaction rate were calibrated for the sixteen cases of experimental results to regenerate the measured values. Eight reaction rate coefficients were estimated from the modeling result. The reaction rate coefficients were expressed in terms of pH and temperature. Automatic optimal algorithm was invented to estimate the reaction rate coefficients by minimizing the sum of squares of the numerical errors and combined with the model. In order to minimize the concentration of chlorine and pollutants at the final usage sites, a real-time predictive control system is imperative which can predict the water quality variables from the chlorine disinfection process at the water purification plant to the customer by means of a model and operate the disinfection process according to the influent water quality. This model can be used to build such a system in water treatment plants.

• Transactions of the Korean hydrogen and new energy society
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• v.33 no.6
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• pp.723-732
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• 2022

Cracking ammonia inside solid oxide fuel cell (SOFC) stack is a compact and simple way. To prevent sharp temperature fluctuation and increase cell efficiency, the decomposition reaction should be spread on whole cell area. This leading to a question that, how does anode thickness affect the conversion rate of ammonia and the cell voltage? Since the 0D model of SOFC is useful for system level simulation, how accurate is it to use equilibrium solver for internal ammonia cracking reaction? The 1D model of ammonia fed SOFC was used to simulate the diffusion and reaction of ammonia inside the anode electrode, then the partial pressure of hydrogen and steam at triple phase boundary was used for cell voltage calculation. The result shows that, the ammonia conversion rate increases and reaches saturated value as anode thickness increase, and the saturated thickness is bigger for lower operating temperature. The similar cell voltage between 1D and 0D models can be reached with NH₃ conversion rate above 90%. The 0D model and 1D model of SOFC showed similar conversion rate at temperature over 750℃.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.32 no.3
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• pp.181-189
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• 2008

GaAs film growth process from trimethylgallium(TMGa) and tertiary-butylarsine(TBAs) using a horizontal MOCVD reactor was numerically studied to explain the experimental result that the decreasing surface reaction rate as the increasing partial pressure of group III species. Using the non-linear model based on the Langmuir isotherm which considers the adsorption and desorption of molecules, film deposition over the entire reactor scale was predicted by computational fluid dynamics (CFD) with the aid of the parameters obtained from the selective area growth (SAG) technique. CFD Results using the non-linear surface reaction model with the parameters determined from the SAG experiments predicted too high film growth rate compared to the measured values at the downstream region where the temperature was decreased abruptly. The pairs of ($k_s^n$, K) from the numerical simulations was $(2.52{\times}10K^{-6}mol/m^2/s,\;1.6{\times}10^5m^3/mol)$, whereas the experimentally determined was $(3.58{\times}10^{-5}mol/m^2/s,\;6.9{\times}10^5m^3/mol)$.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.33 no.9
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• pp.709-717
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• 2009

Heat transfer rate is a very important factor for the performance of a steam reformer because a steam reforming reaction is an endothermic reaction. Coaxial cylindrical reactor is the reactor design which can improve the heat transfer rate. Temperature, fuel conversion and heat flux in the coaxial cylindrical steam reformer are studied in this paper using numerical method under various operating conditions. Langmuir-Hinshelwood model and pseudo-homogeneous model are incorporated for the catalytic surface reaction. Dominant chemical reactions are assumed as a Steam Reforming (SR) reaction, a Water-Gas Shift (WGS) reaction, and a Direct Steam Reforming (DSR) reaction. Although coaxial cylindrical steam reformer uses 33% less amount of catalyst than cylindrical steam reformer, its fuel conversion is increased 10 % more and its temperature is also high as about 30 degree. There is no heat transfer limitation near the inlet area at coaxial-type reactor. However, pressure drop of the coaxial cylindrical reactor is 10 times higher than that of cylindrical reactor. Operating parameters of coaxial cylindrical steam reformer are the wall temperature, the inlet temperature, and the Gas Hourly Space Velocity (GHSV). When the wall temperature is high, the temperature and the fuel conversion are increased due to the high heat transfer rate. The fuel conversion rate is increased with the high inlet temperature. However, temperature drop clearly occurs near the inlet area since an endothermic reaction is active due to the high inlet temperature. When GHSV is increased, the fuel conversion is decreased because of the heat transfer limitation and short residence time.

• Nuclear Engineering and Technology
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• v.53 no.3
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• pp.833-841
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• 2021

During the postulated severe accident of nuclear reactor, eutectic reaction leads to low-temperature melting of fuel cladding and early failure of core structure. In order to model eutectic melting with the moving particle semi-implicit (MPS) method, the eutectic reaction model is developed to simulate the eutectic reaction phenomenon. The coupling of mass diffusion and phase diagram is applied to calculate the eutectic reaction with the uniform temperature. A heat transfer formula is proposed based on the phase diagram to handle the heat release or absorption during the process of eutectic reaction, and it can combine with mass diffusion and phase diagram to describe the eutectic reaction with temperature variation. The heat transfer formula is verified by the one-dimensional melting simulations and the predicted interface position agrees well with the theoretical solution. In order to verify the eutectic reaction models, the eutectic reaction of uranium and iron in two semi-infinite domains is simulated, and the profile of solid thickness decrease over time follows the parabolic law. The modified MPS method is applied to calculate Transient Reactor Test Facility (TREAT) experiment, the penetration rate in the simulations are agreeable with the experiment results. In addition, a hypothetical case based on the TREAT experiment is also conducted to validate the eutectic reaction with temperature variation, the results present continuity with the simulations of TREAT experiment. Thus the improved method is proved to be capable of simulating the eutectic reaction in the severe accident.

• Journal of Life Science
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• v.5 no.2
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• pp.70-75
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• 1995

The effect of lipoxygenase (LOX) on the oxidation and co-oxidation of lipid fraction was studied in the model system of rainbow trout. For the reaction in model system 1 g of lipid fraction and 50mL of enzyme extract(LOX, 140 unit in 50mL phosphate buffer solution at pH 7, 4)), which were obtained from rainbow trout, were homoginized in the presence of Tween 20 and kept at 23$\circ$C for 3 days. The activity of LOX was decreased to 43% of initial level during the reaction in the model system. The initial composition of rainbow trout lipid was showed to be consisted of trigliceride(TG;82%) and free fatty acid(FFA;0.1%), while this converted to 59% of TG and 20% of FIFA, respectively after reaction in model system. Change of fatty acid composition was also observed and the content of linoleic acid, one of the major fatte acids, was decreased to 13% from 54% in the content of total fatty acids after reaction. The carotenoids in rainbow trout were composed of 0.4% $\alpha$-carotene, 1.6% $\beta$ -carotene, 80% canthaxanthin, 7% lutein and 11% zeaxanthin, thus the canthaxanthin was the major component. This canthaxanthin was the most degraded carotenoid by lipoxygenase catalyzed co-oxidation during the reaction. On the other hand the tocopherol isomers found in the rainbow trout were $\alpha$ and $\beta$ -tocopherol, and $\alpha$-tocopherol had a higher degradation rate by the lipoxygenase catalyzed co-oxidation than of $\beta$-tocopherol in the reaction of model system.