• Bulletin of the Korean Chemical Society
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• 제19권10호
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2007년도 제32회 학술대회 초록집
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• pp.74-74
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• 2007

• 한국진공학회:학술대회논문집
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• 한국진공학회 2007년도 제32회 학술대회 초록집
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• pp.81-81
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• 2007

• 한국진공학회:학술대회논문집
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• 한국진공학회 2003년도 제25회 학술발표회 초록집
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• pp.96-96
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• 2003

• 한국재료학회:학술대회논문집
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• 한국재료학회 1994년도 춘계 학술발표 강연 및 논문 개요집
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• pp.98-98
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• 1994

• 한국재료학회:학술대회논문집
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• 한국재료학회 1998년도 IUMRS-ICEM ABSTRACT BOOK
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• pp.82.1-82
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• 1998

• 대한기계학회:학술대회논문집
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• 대한기계학회 2000년도 추계학술대회논문집B
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• pp.328-334
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• 2000

The hybrid catalytic(catalytic+thermal) combustor of a lean methane-air mixture on platinum catalyst was investigated numerically using a 2-D boundary layer model with detailed homogeneous and heterogeneous chemistries. For the more accurate calculations, the actual surface site density of monolith coated with platinum was decided by the comparison with experimental data. It was found that the homogeneous reactions in the monolith had little effect on the change of temperature profile, methane conversion rate and light off location. However, the radicals such as OH and CO were produced rapidly at exit by homogeneous reactions. Thus the homogeneous reactions were important to predict the productions of CO and NOx exactly. In thermal combustor, the production of $N_2O$ was more dominant than that of NO due to the relative important of the reaction $N_2+O(+M){\to}N_2O(+M)$. Finally the production of CO and NOx by amount of methane addition were studied.

• Bulletin of the Korean Chemical Society
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• 제23권11호
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• pp.1553-1559
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• 2002

Calculations are presented for the molecule HC2N and its geometrical isomers. The structures, harmonic frequencies and dipole moments are reported. The potential energy surface of the [H,C,C,N] system is investigated in detail, and the transition states, intermediate complexes, and the energies of barrier for the isomerization and dissociation reactions are computed in order to determine the reaction paths and to estimate the stability of the isomers. The barriers of isomerization among HCCN, HCNC and HNCC are computed to be rather large and dissociations of these molecules are highly endothermic, indicating that these molecules are kinetically stable. The association reactions HC + CN→HCCN, HC + NC→HCNC, and HN + CC →HNCC are barrierless and very exothermic, suggesting that they may be considered as efficient means of producing the HCCN and the isomers in the laboratory and in interstellar space.

• 한국지하수토양환경학회지:지하수토양환경
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• 제21권1호
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• pp.80-85
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• 2016

Acoustic cavitation can induce various sonochemical effects including pyrolysis and radical reactions and sonophysical effects including microjets and shockwave. In environmental engineering field, ultrasound technology using sonochemical effects can be useful for the removal and mineralization of recalcitrant trace pollutants in aqueous phase as one of emerging advanced oxidation processes (AOPs). In this study, the effect of liquid height, the distance from the transducer to the water surface, on sonochemical oxidation reactions was investigated using KI dosimetry. As the liquid height/volume increased (40~400 mm), the cavitation yield steadily increased even though the power density drastically decreased. It was found that the enhancement at higher liquid height conditions was due to the formation of standing wave field, where cavitation events could stably occur and a large amount of oxidizing radicals such as OH radicals could be continuously provided.

• Journal of the Korean Wood Science and Technology
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• 제18권1호
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• pp.24-30
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• 1990

This study was attempted to propose a method evaluating fixation of active ingredients in Copper-Chromium-Arsenic preservatives treatment. Fixated amount of active ingredients on wood was obtained by measuring the density of surface electric charge based on $\varsigma$ potential. Data accumulated from density of surface electric charge showed that the fixated amount of preservatives on wood increased linearly as concentration of treating solution increaced, which indicatied quantitative reactions in fixation of preservatives.