• 한국응용과학기술학회지
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• 제24권3호
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• pp.296-300
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• 2007

This paper presents applicability of photocatalytic decomposition of methyl mercaptan using $TiO_2$. A quartz reactor was used in order to elucidate reaction pathway in photocatalytic decomposition of methyl mercaptan. Experimental results showed that more than 99.9% of methyl mercaptan was decomposed within 30 minutes. It was found that the photocatalytic decomposition of methyl mercaptan followed pseudo first order and its reaction coefficient was $0.05min^{-1}$ During 30 minutes in the photocatalytic reaction, the concentration of methyl mercaptan, dimethyl disulfide, $SO_2$, $H_2SO_4$, COS, $H_2S$ were determined. These results showed that 64% of methyl mercaptan were compensated for the increase in sulfur after 30 minutes through the mineralization. The proposed main photocatalytic decomposition pathway of methyl mercaptan was methyl $mercaptan{\rightarrow}dimethyl$ $disulfide{\rightarrow}SO_2{\rightarrow}H_2SO_4$.

• 한국대기환경학회지
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• 제19권3호
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• pp.307-314
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• 2003

The sonolytic decomposition of chlorofluorocarbon (CFC 113) and several alternative compounds, such as HCFC 225ca, HCFC 225cb, and HFC 134a, in.aqueous solutions was investigated. The CFC 113 with a high volatility and a low solubility in water was rapidly decomposed with increasing sonication time. The decomposition rates were influenced by the initial concentration of CFC 113, the reaction temperature, and the gas/liquid phase volume ratio but were independant of the pH of solution. The predominant pathway of the decomposition of CFC 113 by sonication was not the oxidation by OH radicals but the pyrolysis with high temperature and pressure inside of the cavitation bubble. The pyrolysis in the cavitation bubble resulted in an almost complete mineralization of CFC 113 with the high efficient formation of inorganic products (Cl$^{[-10]}$ , F$^{[-10]}$ , CO, $CO_2$). The addition of zinc powder on the decomposition of CFC 113 by sonication caused an acceleration of the decomposition. Also, HCFCs and HFC 134a were found to be readily decomposed by the pyrolysis induced from the sonication.

• 대한환경공학회지
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• 제33권3호
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• pp.157-161
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• 2011

본 연구에서는 골프장 등에서 살충제로 사용하는 대표적인 농약 중 fenitrothion에 대해 ZVI를 사용하여 분해경로를 파악하고 분해특성을 회분식 반응기를 이용하여 연구하였다. 또한 ZVI에 의한 순수 fenitrothion과 스미치온에 함유되어 있는 fenitrothion 분해율을 비교하였다. ZVI에 의한 fenitrothion의 분해 과정에서 3-methyl-4-nitrophenol과 4-amino-m-cresol이 생성되는 것을 알 수 있었다. ZVI에 의한 순수 fenitrothion 및 스미치온에 함유된 fenitrothion의 분해반응은 1차 반응으로 나타낼 수 있으며, 주입농도가 증가 할수록 분해율 및 1차반응 속도상수 값도 증가하였다. 순수 및 스미치온에 함유된 fenitrothion의 비표면적 1차 속도상수 값은 각각 0.0398 및 $0.1312L/m^2{\cdot}hr$으로 스미치온에 함유된 fenitrothion이 순수 fenitrothion에 비해 ZVI에 빨리 분해되었다. 이는 스미치온에 함유된 계면활성제가 fenitrothion의 용해도를 증가시키며 ZVI의 분산력을 향상시킨 것에 기인하는 것으로 판단된다.

• Bulletin of the Korean Chemical Society
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• 제30권12호
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• pp.2973-2978
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• 2009

The decomposition reaction mechanism of $CH_3CF_2O$ radical formed from hydroflurocarbon, $CH_3CHF_2$ (HFC-152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 ${\times}$ 10$^4s{-1}$. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.

• Nuclear Engineering and Technology
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• 제41권6호
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• pp.831-840
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• 2009

In order to evaluate the start-up behavior and to identify, through abnormal operation occurrences, the transient behaviors of the Sulfur Iodine(SI) process, which is a nuclear hydrogen process that is coupled to a Very High Temperature Gas Cooled Reactor (VHTR) through an Intermediate Heat Exchanger (IHX), a dynamic simulation of the process is necessary. Perturbation of the flow rate or temperature in the inlet streams may result in various transient states. An understanding of the dynamic behavior due to these factors is able to support the conceptual design of the secondary helium loop system associated with a hydrogen production plant. Based on the mass and energy balance sheets of an electrodialysis-embedded SI process equivalent to a 200 $MW_{th}$ VHTR and a considerable thermal pathway between the SI process and the VHTR system, a dynamic simulation of the SI process was carried out for a sulfuric acid decomposition process (Second Section) that is composed of a sulfuric acid vaporizer, a sulfuric acid decomposer, and a sulfur trioxide decomposer. The dynamic behaviors of these integrated reactors according to several anticipated scenarios are evaluated and the dominant and mild factors are observed. As for the results of the simulation, all the reactors in the sulfuric acid decomposition process approach a steady state at the same time. Temperature control of the inlet helium is strictly required rather than the flow rate control of the inlet helium to keep the steady state condition in the Second Section. On the other hand, it was revealed that the changes of the inlet helium operation conditions make a great impact on the performances of $SO_3$ and $H_2SO_4$ decomposers, but no effect on the performance of the $H_2SO_4$ vaporizer.

• 대한화학회지
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• 제62권5호
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• pp.344-351
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• 2018

이 연구에서는 기체 상태 페난트렌, 페난트렌올, 페난트레닐 라디칼, 하이드록실 페난트렌 라디칼에 대한 IR 스펙트럼을 BLYP/6-311++G(d,p)법을 사용하여 얻었다. 이 스펙트럼들을 비교함으로써 ${\cdot}OH$에 의한 페난트렌의 분해 반응 경로를 동정하는데 IR 스펙트럼 측정이 유용하게 사용될 수 있음을 볼 수 있었다. IR 스펙트럼에서 H 원자 제거 과정은 CH의 out-of-plane 굽힘 진동 영역인 $650{\sim}850cm^{-1}$, ${\cdot}OH$ 첨가 과정은 CH 신축 및 굽힘 진동 영역에서 용이하게 확인 할 수 있음을 알 수 있었다. 또한 5종의 페난트렌-n-올 (n = 1, 2, 3, 4, 9) 모두에 대하여 얻어진 IR 스펙트럼 역시 여기에 주어졌다.

• Bulletin of the Korean Chemical Society
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• 제26권8호
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• pp.1177-1184
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• 2005

Ab initio quantum chemical molecular orbital calculations have been performed for the unimolecular decomposition of methacrylonitrile ($CH_3C(CN)=CH_2$), especially for HCN and $H_2$ molecular elimination channels. Structures and energies of the reactants, products, and relevant species along the individual reaction pathways were determined by MP2 gradient optimization and MP4 single point energy calculations. Direct four-center elimination of HCN and three-center elimination of H2 channels were identified. In addition, H or CN migration followed by HCN or H2 elimination channels via the methylcyanoethylidene intermediate was also identified. Unlike the case of crotonitrile previously studied, in which the dominant decomposition process was the direct three-center elimination of HCN, the most important reaction pathway should be the direct threecenter elimination of $H_2$ in the case of methacrylonitrile.

• Bulletin of the Korean Chemical Society
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• 제25권11호
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• pp.1657-1660
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• 2004

Several critical geometries associated with the rearrangement of $CH_3SNO_2\;to\;CH_3SONO$ are calculated with the density functional theory (DFT) method and compared with those of the ab initio molecular orbital methods. There are two probable pathways for this rearrangement, one involving the transition state of an oxygen migration and the other through the homolytic decomposition to radicals. The reaction barrier via the transition state is about 60 kcal/mol and the decomposition energy into radicals about 35 kcal/mol, suggesting that the reaction pathway via the homolytic cleavage to radical species is energetically favorable. Since even the homolytic cleavage requires large energies, the rearrangement reaction is unlikely without the aid of catalysts.

• KSII Transactions on Internet and Information Systems (TIIS)
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• 제13권1호
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• pp.371-384
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• 2019

Motion perception has been tremendously improved in neuroscience and computer vision. The baseline motion perception model is mediated by the dorsal visual pathway involving the cortex areas the primary visual cortex (V1) and the middle temporal (V5 or MT) visual area. However, few works have been done on the extension of neural models to improve the efficacy and robustness of motion perception of real sequences. To overcome shortcomings in situations, such as varying illumination and large displacement, an adaptive V1-MT motion perception (Ad-V1MTMP) algorithm enriched to deal with real sequences is proposed and analyzed. First, the total variation semi-norm model based on Gabor functions (TV-Gabor) for structure-texture decomposition is performed to manage the illumination and color changes. And then, we study the impact of image local context, which is processed in extra-striate visual areas II (V2), on spatial motion integration by MT neurons, and propose a V1-V2 method to extract the image contrast information at a given location. Furthermore, we take feedback inputs from V2 into account during the polling stage. To use the algorithm on natural scenes, finally, multi-scale approach has been used to handle the frequency range, and adaptive pyramidal decomposition and decomposed spatio-temporal filters have been used to diminish computational cost. Theoretical analysis and experimental results suggest the new Ad-V1MTMP algorithm which mimics human primary motion pathway has universal, effective and robust performance.

• Environmental Engineering Research
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• 제12권5호
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• pp.211-217
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• 2007

Polycyclic aromatic hydrocarbon growth from cyclopentadiene (CPD) pyrolysis was investigated using a laminar flow reactor operating in a temperature range of 600 to $950^{\circ}c$. Major products from CPD pyrolysis are benzene, indene and naphthalene. Formation of observed products from CPD is explained as follows. Addition of the cyclopentadienyl radical to a CPD $\pi$-bond produces a resonance-stabilized radical, which further reacts by one of three unimolecular channels: intramolecular addition, C-H bond $\beta$-scission, or C-C bond $\beta$-scission. The intramolecular addition pathway produces a 7-norbornenyl radical, which then decomposes to indene. Decomposition by C-H bond $\beta$-scission produces a biaryl intermediate, which then undergoes a ring fusion sequence that has been proposed for dihydrofulvalene-to-naphthalene conversion. In this study, we propose C-C bond $\beta$-scission pathway as an alternative reaction channel to naphthalene from CPD. As preliminary computational analysis, Parametric Method 3 (PM3) molecular calculation suggests that intramolecular addition to form indene is favored at low temperatures and C-C bond $\beta$-scission leading to naphthalene is predominant at high temperatures.