• Journal of the Korean Society of Marine Environment & Safety
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• v.23 no.6
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• pp.661-668
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• 2017

The purpose of this study is to analyze the chemical reaction pathway for explosion accident of mixed cargo. The analysis used a structural scenario using event-tree analysis. Structural scenarios were constructed by estimating various chemical reaction paths in the content of the mixed cargo accident recorded in the written verdict. The analytical method was applied to three kinds of analysis: chemical analysis based on chemical theory, quantitative analysis using chemical reaction formula, and probabilistic analysis through questionnaire. As a result of analysis, the main pathway of the accident occurred in three ways: the path of explosion due to the reaction of concentrated sulfuric acid with water, the path of explosion due to the reaction of metal and mixed acid, and the path of explosion by synthesizing with special substances. This result is similar to the path recorded in the validation, and it leads to thar the proposed path analysis method is valid. The proposed method is expected to be applicable to chemical reaction path estimation of various chemical accidents.

• Proceedings of the Korean Institute of Navigation and Port Research Conference
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• 2019.11a
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• pp.267-267
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• 2019

The purpose of this study is to understand the risk of chemical product, Styrene Monomer(SM), shipped in a vessel. SM is harmful chemical product which can make injury, explosion and/or fire in a vessel. The understand of SM risk is very important to protect seafarer's body and vessel safety. This research can be expected that the understanding of SM risk by a seafarer's to prevent accidents by SM explosion/fire. In this study we used event tree analysis method using chemical reaction cased by explosion. As a result, we founded various chemical reaction and visualization for explosion path.

• Journal of the Korean Chemical Society
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• v.32 no.2
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• pp.103-112
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• 1988

For two possible paths of thermal ring opening reactions, the approximate reaction path functions, their norms and the approximate reaction path average energies are computed and compared. Illustrated examples clearly justify the postulate that the path with larger norm and lower average energy has lower barrier height than the other.

• Journal of the Korean Chemical Society
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• v.32 no.2
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• pp.94-102
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• 1988

A quantitative description of the principle of least motion is suggested. The reaction path function of electronic variables, its norm and the reaction path average energy, which are unique for a given reaction path on a potential energy surface of a reacting system, are defined and their characteristics are discussed. It is postulated that the norm of the function and the average energy can be used as a criterion for identification of the preferred path of a unimolecular isomerization reaction. For a molecule with a certain symmetry, the preferred path, with which Woodward-Hoffmann rule agrees, is immediately identified without laborious computation.

• Korean Chemical Engineering Research
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• v.57 no.6
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• pp.781-789
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• 2019

There are frequent accidents by chemicals during laboratory experiments and pilot plant and reactor operations. It is necessary to find and comprehend relevant information to prevent accidents before starting synthesis experiments. In the process design stage, reaction information is also necessary to prevent runaway reactions. Although there are various sources available for synthesis information, including the Internet, it takes long time to search and is difficult to choose the right path because the substances used in each synthesis method are different. In order to solve these problems, we propose an intelligent synthetic path search system to help researchers shorten the search time for synthetic paths and identify hazardous intermediates that may exist on paths. The system proposed in this study automatically updates the database by collecting information existing on the Internet through Web scraping and crawling using Selenium, a Python package. Based on the depth-first search, the path search performs searches based on the target substance, distinguishes hazardous chemical grades and yields, etc., and suggests all synthetic paths within a defined limit of path steps. For the benefit of each research institution, researchers can register their private data and expand the database according to the format type. The system is being released as open source for free use. The system is expected to find a safer way and help prevent accidents by supporting researchers referring to the suggested paths.

• Journal of the Korean Chemical Society
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• v.55 no.4
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• pp.633-637
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• 2011

Iron (III) phosphate was employed as an efficient catalyst for the chemo selective acetylation of alcohols and phenols under solvent free condition at room temperature and with high yields. Iron (III) phosphate is also a potential green catalyst due to solid intrinsically, reusable and with high catalytic activity.

• Journal of the Korean Chemical Society
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• v.65 no.1
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• pp.9-14
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• 2021

In this study, the DFT calculation was performed using the B3LYP/6-31G(d,p) basis sets for the reaction process in which phenanthrene decomposes due to the chain reaction of two OH radicals on phenanthrene in the gaseous state of 298 K at 1 atm. As a result of the calculation, even when two OH radicals act on phenanthrene in a chain, the reaction for producing phenanthren-9-ol is predicted to be more advantageous than the reaction for producing phenanthren-1-ol. On the other hand, it was predicted that the OH addition process at room temperature would be advantageous for the priority of the OH addition and H abstraction process.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.34 no.4
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• pp.365-373
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• 2010

A chemical reactor model (CRM) was developed for a jet stirred reactor (JSR) to predict the emission of exhaust such as NOx. In this study, a two-PSR model was chosen as the chemical reactor model for the JSR. The predictions of NO formation in lean premixed methane-air combustion in the JSR were carried out by using CHEMKIN and GRI 3.0 methane-air combustion mechanism which include the four NO formation mechanisms. The calculated results were compared with Rutar's experimental data for the validation of the model. The effects of important parameters on NO formation and the contributions of the four NO pathways were investigated. In the flame region, the major pathway is the prompt mechanism, and in the post flame region, the major pathway is the Zelodovich mechanism. Under the lean premixed condition, the N2O mechanism is the important pathway in both flame and postflame regions.

• Proceedings of the Korean Environmental Sciences Society Conference
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• 2002.05b
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• pp.195-197
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• 2002

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.6-13
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• 2015

이 연구는 초기 지구의 대기 환경에서 유기화합물(glycine)이 합성되는 실험(Urey-Miller 실험)에서의 반응 경로를 Deterministic한 방법의 중간체 sampling 방법으로 반응 네트워크를 구성하고 Yen's알고리즘으로 네트워크 내의 최단경로를 제시함으로써 반응물과 생성물이 결정되어 있을 때 최소한의 화학적 직관만을 이용하여 제시하는 것이 목표이다. 이 연구 결과는 2014년도 Nature Chemistry에 발표된 다른 방법론을 적용하여 제시된 Urey-Miller reaction path와 비교해 어떠한 반응이 상대적으로 더 타당한 경로를 제시했을지 알아보았다. 이 연구에서 나온 reaction path에서의 중간체들에 대해 GAMESS를 이용한 B3LYP/6-31g(d,p) DFT계산을 수행하였다. 결과를 분석해보면서 어떤 부분이 부족하며 이 연구에 적용한 방법론을 어떻게 발전시켜나가야 더 나은 결과를 얻을 수 있을지를 함께 고려해 보았다.