• Journal of Environmental Health Sciences
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• v.47 no.4
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• pp.366-377
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• 2021

Background: Polycyclic aromatic hydrocarbons (PAHs) are generated in petrochemical complexes, can spread to residential areas and affect the health of residents. Although harmful PAHs are mainly present in particle phase, gas phase PAHs can generate stronger toxic substances through photochemical reaction. Therefore, the risk assessment for PAHs around the petrochemical complex should consider both particle and gas phase concentrations. Objectives: This study aimed to investigate the concentration characteristics of particle and gas phase PAHs by season in residential areas around petrochemical complexes, and to assess the risk of PAHs. Methods: Samples were collected for 7 days by seasons in 2014~2015 using a high volume air sampler. Particle and gas phase PAHs were sampled using quartz filter and polyurethane foam, respectively, analyzed by GC-MS. Chronic toxicity and probabilistic risk assessment were performed on 14 PAHs. For chronic toxicity risk assessment, inhalation unit risk was used. Monte-Carlo simulation was performed for probabilistic risk assessment using the mean and standard deviation of measured PAHs. Results: The concentration of particle total PAHs was highest in autumn. The gas phase concentration was highest in autumn. The average gas phase distribution ratio of low molecular weight PAHs composed of 2~3 benzene rings was 85%. The average of the medium molecular weight composed of 4 benzene rings was 53%, and the average of the high molecular weight composed of 5 or more benzene rings was 9%. In the chronic toxicity risk assessment, 7 of the 14 PAHs exceeded the excess carcinogenic risk of 1.00×10^-6. In the Monte-Carlo simulation, Benzo[a]pyrene had the highest probability of exceeding 1.00×10^-6, which was 100%. Conclusions: The concentration of PAHs in the residential area around the petrochemical complex exceeded the standard, and the excess carcinogenic risk was evaluated to be high. Therefore, it is necessary to manage the air environment around the petrochemical complex.

• Journal of the Korean Ceramic Society
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• v.34 no.3
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• pp.249-256
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• 1997

The effect of process parameter of plasma assisted chemical vapor deposition (PACVD) on the variation of the ratio between cubic boron nitride (c-BN) and hexagonal boron nitride (h-BN) in the film was in-vestigated. The plasma was generated by electric power with the frequency between 100 and 500 KHz. BCl3 and NH3 were used as a boron and nitrogen source respectively and Ar and hydrogen were added as a car-rier gas. Films were composed of h-BN and c-BN and its ratio varied with the magnitude of process parameters, voltage of the electric power, substrate bias voltage, reaction pressure, gas composition, sub-strate temperature. TEM observation showed that h-BN phase was amorphous while crystalline c-BN par-ticle was imbedded in h-BN matrix in the case of c-BN and h-BN mixed film.

• Proceedings of the Korean Biophysical Society Conference
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• 2003.06a
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• pp.76-76
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• 2003

We report here the results on N-acetyl-N'-methylamide of 4-fluoroproline (Ac-Flp-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level with the 6-31+G(d) basis set to investigate the stereoelectronic effects on the conformational preference of proline depending on the cis/trans peptide bonds and down/up puckerings along the backbone torsion angle $\square$ in the gas phase, chloroform, and water. In the gas phase, all potential energy surfaces for Ac-Flp-NHMe are quite similar to those of Ac-Pro-NHMe, except that up-puckered conformations are more stabilized than down-puckered ones. In chloroform and water, polyproline structures become dominant, whose populations are larger than those of Ac-Pro-NHMe. In chloroform and water, the populations of polyproline II (i.e., tF conformations) are quite similar to each other, but those of polyproline I (i.e., cF conformations) are larger by 5％ in water than in chloroform. In particular, all cis populations for Ac-Flp-NHMe in the gas phase, chloroform, and water are decreased than those of Ac-Pro-NHMe.

• Journal of Hydrogen and New Energy
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• v.22 no.3
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• pp.357-362
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• 2011

Complete mixture preparation of reactants prior to catalytic reforming is an enormously important step for successful operation of a fuel reformer. Incomplete mixing between fuel and reforming agents such as air and steam can cause temperature overshoot and deposit formation which can lead the failure of operation. For that purpose it is required to apply computational models describing coupled kinetics and transport phenomena in the mixing region, which are computationally expensive. Therefore, it is advantageous to analyze the gas-phase reaction kinetics prior to application of the coupled model. This study suggests one of the important design constraints, the required residence time in the mixing chamber to avoid substantial gas-phase reactions which can lead serious deposit formation on the downstream catalyst. The reactivity of various gaseous and liquid fuels were compared, then liquid fuels are far more reactive than gaseous fuels. n-Octane was used as a surrogate among the various hydrocarbons, which is one of the traditional liquid fuel surrogates. The conversion was slighted effected by reactants composition described by O/C and S/C. Finally, threshold residence times in the mixing region of a hydrocarbon reformer were studied and the mixing chamber is required to be designed to make complete mixture of reactants by tens of milliseconds at the temperature lower than $400^{\circ}C$.

• Environmental Analysis Health and Toxicology
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• v.16 no.3
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• pp.139-142
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• 2001

Acetanilide is a High Production Volume Chemical, which is produced about 2,300 tons/year in Korea as of 1998 survey. Most is used as an intermediate for synthesis of pharmaceuticals and dyes, and the chemical is one of seven chemicals of which human and environmental risk are being assessed by National Institute of Environmental Research under the frame of OECD SIDS program. The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) is used to estimates the rate constant for the atmospheric, gas－phase reaction between photochemically produced hydroxyl radicals and organic chemicals. It is also used to estimates the rate constant for the gas－phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half－lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone. AOPWIN requires only a chemical structure to make these predictions. Structures are entered into AOPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. In this study, one of environmental fate/distribution of the chemical elements, photodegradation of acetanilide was estimated using AOPWIN model based on SMILES notation and chemical name data.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1955-1961
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• 2012

In this work, the reactions of carbamyl and thiocarbamyl halides with $NH_3$ were studied in the gas phase at the MP2(FC)/6-31+G(d) level of theory. Single point calculations were performed at the QCISD/6-311+G(3df,2p) to refine the energetics. The reaction mechanisms were also studied in aqueous solution. The structures were fully optimized at the CPCM-MP2(FC)/6-31+G(d) and refined by a single point CPCM-QCISD/6-311+G(3df,2p) calculations. The reaction mechanisms for the title compounds were compared with those for the acetyl and thioacetyl halides. The lower reactivity of carbamyl (and thiocarbamyl) groups was explained by comparing the C=O and C=S ${\pi}$-bond strengths as well as resonance contributions in the ground state.

• Bulletin of the Korean Chemical Society
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• v.11 no.1
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• pp.49-54
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• 1990

The gas-phase thermolysis reactions of ${\alpha}$- and ${\beta}$-methylated ethyl formates, Y = $CH-X-CHR_1CH_2R_2$ where X = Y = O or S and $R_1\;=\;R_2$ = H or $CH_3$, are investigated theoretically using the AM1 method. The experimental reactivity order is reproduced correctly by AM1 in all cases. The thermolysis proceeds through a six-membered cyclic transition state conforming to a retro-ene reaction, which can be conveniently interpreted using the frontier orbital theory of three-species interactions. The methyl group substituted at $C_{\alpha}\;or\;C_{\beta}$ is shown to elevate the ${\pi}$-HOMO of the donor fragment (Y = C) and depress the ${\sigma}^{\ast}$-LUMO of the acceptor fragment ($C_{\beta}$-H), increasing the nucleophilicity of Y toward ${\beta}$-hydrogen which in turn increases the reactivity. The two bond breaking processes of the $C_{\alpha}$-X and $C_{\beta}$-H bonds are concerted but not synchronous so that the reaction takes place in two stages as Taylor suggested. The initial cleavage of $C_{\alpha}$-X is of little importance but the subsequent scission of $C_{\beta}$-H occurs in a rate determining stage.

• Journal of the Korean Electrochemical Society
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• v.8 no.2
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• pp.106-114
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• 2005

This article covers the theoretical ac-impedance models for the analysis of oxygen reduction on the porous cathode electrode f3r solid oxide fuel cell (SOFC). Firstly, ac-impedance models were explained on the basis of the mechanism of oxygen reduction, which were classified into the rate-determining steps; (i) adsorption of oxygen atom on the electrode surface, (ii) diffusion of adsorbed oxygen atom along the electrode surface towards the three-phase (electrode/electrolyte/gas) boundaries, (iii) surface diffusion of adsorbed oxygen atom m ixed with the adsorption reaction of oxygen atom on the electrode surface and (iv) diffusion of oxygen vacancy through the electrode coupled with the charge transfer reaction at the electrode/gas interface. In each section for ac-impedance model, the representative impedance plots and the interpretation of important parameters attributed to the oxygen reduction reaction were explained. Finally, we discussed in detail the applications of the proposed theoretical ac-impedance models to the real electrode of SOFC system.

• Journal of the Korean Society for Heat Treatment
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• v.9 no.4
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• pp.234-242
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• 1996

The direct reaction method has been used for the fabrication of Al-Mg/$Al_2O_3$ functionally gradient materials. It was found that the reaction layer of the Al-Mg/$Al_2O_3$ powder compact at $900^{\circ}C$ under air atmosphere led to the formation of reaction layers with varying ceramic phase contents. As the results of experiments by using the TGA system, the characteristics and growth behavior of the reaction layers were affected by the reaction temperature, the gas flow rate, the Mg contents and the $Al_2O_3$ contents.

• Journal of Korean Society for Atmospheric Environment
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• v.15 no.E
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• pp.17-28
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• 1999

Gas-liquid contact tests above a perforated-plate were conducted with air and water at flooding gas-flow conditions in order to study two-phase flow characteristics in a limestone-gypsum SO2 absorber. Gas layers were in the form of air pockets and confined to the limited areas around each duct pipe, while the remaining tary area were in the wet condition. The liquid above the tray was always in the flooded and even fluidized conditions at gas flows over the range studied, although vigorous bubbly or churn-turbulent two-phase regime was only observed in the immediate vicinity of the gas hole exit at low gas loads. The froth zone was extremely active to provide intimate contact between gas and liquid so that the necessary mass transfer operation can take place, which is the primary purpose of high-performance SO2 absorbers. Howefer, the absorber $\Delta$P was 250mmH2O for the initial water level at 150mm, which is an important issue to be resolved for economical operation of the SO2 absorber. It was seen in the liquid level-and gas flow-transient tests that changes in the absorber liquid inventory were much more pronounced for intimate gas-liquid contact than changes in the gas flow. Based on the 4- and 8-duct pipe test results, grouping the duct pipes near the center of the test tray seemed to promote better recirulation of liquid from gas-liquid contact zone back to the reaction tank so that the absorbed SO2 can be neutralized.