• Journal of the Korean Applied Science and Technology
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• v.39 no.4
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• pp.535-541
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• 2022

The radical reaction position was calculated by varying the calculation level for ACEL and ANT, which are detected with the highest frequency and concentration in PAHs pollution sites. The results of each calculation level were compared and evaluated with the existing literature. HF, B3LYP, B3LYP-D, and MP2 were used as the method for each level used for calculation. Except for HF, the MK charge by B3LYP, B3LYP-D, and MP2 was consistent with the experimental results. It was found that the dispersion effect was negligible in the calculation of ACEL and ANT because the calculation results by the B3LYP and B3LYP-D methods were the same. In particular, it was found that the MK charge calculation result by MP2 agrees well with the product/PAH ratio obtained as a result of the experiment. Considering the calculation cost, it would be preferable to use B3LYP to predict the radical reaction site of ACEL and ANT. However, considering the product/PAH ratio, it takes more time to calculate, but it is judged that it is better to use the MP2.

• Bulletin of the Korean Chemical Society
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• v.29 no.5
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• pp.1051-1054
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• 2008

The entropy production in a non-equilibrium state based on the reversible Oregonator model of the Belousov-Zhabotinskii (BZ) reaction system has been studied. The reaction affinity and the reaction rate for the individual steps have been calculated by varying the concentrations of key variables in the system. The result shows a linear relationship between the reaction affinity and the reaction rate in the given concentration range. However, the overall entropy calculated on the basic assumption that the entropy in a reaction system corresponds to the summation of a product of reaction affinity and reaction rate of individual steps shows a nonlinearity of the reaction system. The results well agrees with the fact that the entropy production is not linear or complicated function in a non-linear reaction system.

• Biotechnology and Bioprocess Engineering:BBE
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• v.11 no.3
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• pp.211-214
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• 2006

Immobilized Candida antarctica lipase was used to catalyze the separation of ketoprofen into its components by means of esterification followed by the enzymatic hydrolysis of the ester product. In this study, ketoprofen underwent esterification to ethanol in the presence of isooctane. When the reaction was complete, 58.3% of the ketoprofen had been transformed into an ester. The ketoprofen remaining in solution after the reaction was complete consisted primarily of its S-enantiomer (83.0%), while the 59.4% of the ketoprofen component of the ester consisted of its R-enantiomer. We then subjected the ester product to enzymatic hydrolysis in the presence of the same enzyme and produced a ketoprofen product rich in the R-enantiomer; 77% of this product consisted of the R-enantiomer when 50% of the ester had been hydrolyzed, and 90% of it consisted of the R-enantiomer when 30% of the ester had been hydrolyzed. By contrast, the R-enantiomer levels only reached approximately 42 and 65%, respectively, when 50 and 30% of the racemic ester was hydrolyzed under the same conditions.

• Journal of Photoscience
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• v.3 no.1
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• pp.39-42
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• 1996

The photochemical reaction of phenyl(tribromomethyl)mercury with nido-decaborane gives a new boron cluster expanded compound. The two borons at the 6- and 9- positions in decaborane behave as electrophilic centers for the reaction with dibromocarbene. The first step in this reaction is the addition of two molar equivalents of dibromocarbene which is produced from phenyl(tribromomethyl)mercury to nido-decaborane. In the second step the unstable intermediate generates the product, 1,2-$Br_2C_2B_{10}H_{10}$ through loss of H$_2$.

• Journal of Korean Society for Atmospheric Environment
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• v.16 no.4
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• pp.373-380
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• 2000

A new type of photocatalyst plasma air purification filter for decomposition of some VOCs has been developed. The photocatalyst plasma air purification filter employs the pulsed discharge plasma as an energy source of TiO2. photocatalyst instead of UV light. In closed room(2m3) test removal efficiency of some VOCs was 80∼100% in 15∼24 hours. In the initial step of phptocatalyst plasma reaction. Acetone and Nitromethane etc were detected. But they were completely oxidized to CO2 and H2O.

• Bulletin of the Korean Chemical Society
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• v.34 no.1
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• pp.243-245
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• 2013

Rate equations are exactly solved for the reversible consecutive reaction of the first-order and the time-dependence of concentrations is analytically determined for species in the reaction. With the assumption of pseudo first-order reaction, the calculation applies and determines the concentration of product accurately and explicitly as a function of time in the unimolecular decomposition of Lindemann and in the enzyme catalysis of Michaelis-Menten whose rate laws have been approximated in terms of reactant concentrations by the steady-state approximation.

• Bulletin of the Korean Chemical Society
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• v.24 no.11
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• pp.1632-1636
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• 2003

Palladium-catalyzed cross-coupling reactions of neopentyloxysulfonylphenyl bromides with arylboronic acids provided a variety of neopentyl biphenylsulfonates in good yields. 2-Bromo- and 4-bromobenzenesulfonates underwent the coupling reaction more rapidly than 3-bromobenzenesulfonate, while chlorobenzenesulfonate did not produce the coupling product under the standard reaction conditions.

• Archives of Pharmacal Research
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• v.14 no.4
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• pp.379-384
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• 1991

The Knoevenagal reaction of malononitrile and acetylacetone gave the acyclic product 3 which was separated in a good yield and identified. The reactivity of 3 towards some chemical reagents is studied. Thus, the reaction of 3 with aromatic aldehydes, hydrazines and cyanomethylene derivatives gave products 6-12. Reaction of 3 with benzenediazonium chloride gave the primidine derivative 14.

• 제어로봇시스템학회:학술대회논문집
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• 2001.10a
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• pp.50.3-50
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• 2001

Nonlinear feedback control scheme for reactive distillation column has been proposed. The proposed control scheme is derived in the framework of Nonlinear Internal Model Control. The product compositions and liquid and vapor flow rates in sections of the reactive distillation column are estimated from selected tray temperature measurements by an observer. The control scheme is applied to example reactive distillation column in which two products are produced in a single column and the reversible reaction A + B = C + D occurs. The relative volatilities are favorable for reactive distillation so that the reactants are intermediated boilers between the light product C and the heavy product D. Ideal physical properties, kinetics and ...

• Transactions of the Korean Society of Mechanical Engineers B
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• v.21 no.7
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• pp.841-848
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• 1997

Combustion of gaseous fuel combustor in a high temperature vitiated air stream was studied with computer simulation. It is for application to afterburner of gas turbine engine which the exact mechanism is not yet clarified. As the jet velocity from fuel nozzle is very high and the geometry of combustor is three dimensional complex structure, many time and money are required to have good results. To consider this demerit, it is simplified to 2-dimensional and modified with the nozzle hole area to same area of annual status. As the thickness of annual is too thin, it is to divide with the many grids for reasonable results. Accordingly, new method which injected fuel mass, momentum and energy are added to source terms of each governing conservation equation as a source terms is introduced like as two phase analysis. Reaction rate is determined by taking into account the Arrhenius reaction based on a single step reaction mechanism. It is focused to temperature and product concentration distribution at each equivalence ratio of inlet hot product.