| 학회 |
한국재료학회 |
| 학술대회 |
2017년 가을 (11/15 ~ 11/17, 경주 현대호텔) |
| 권호 |
23권 2호 |
| 발표분야 |
4. 유해화학물질 대응 최적방제기술 및 시뮬레이션(Optimal mitigation technology and simulation for hazardous chemicals) |
| 제목 |
First Principles-based Computational Study of Thermodynamic and Kinetic Properties of Hazard Chemicals Under Gaseous and Humid Conditions |
| 초록 |
Understanding of thermodynamic and kinetic properties of hazard chemicals is of importance to prevent catastrophic accident in industrial engineering. With frontiers of first principles-based calculations we unveil thermodynamic reaction paths and kinetic mechanisms of various toxic chemicals on a molecular level. Our Density Functional Theory (DFT) calculations enables to capture reaction intermediates and the end state of given chemical as a function of reaction coordinate by thermodynamic free energy diagram. On the other hand, ab-initio molecular dynamic simulations provide kinetic mechanisms of the reaction path, and the structure of the molecular complex at the transition state. We vary the environmental conditions of the chemical from pure gaseous to humid one to investigate effect of water molecules in the reactions. Our results indicate that for certain chemicals water molecules play a key role at essential reaction step. It implies that chemical accidents including those materials should not be treated with water-base counteragents. Through the computations we setup a wide range of thermodynamic and kinetic database for a single harmful chemical and reactions among the chemical. Our results will be useful for designing the neutralizing agents to prevent disasters in industrial factories.
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| 저자 |
한병찬, 정현욱, 강준희, 전호제
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| 소속 |
연세대 |
| 키워드 |
first principles; hazardous chemicals; phosphorus trichloride; phosphorus oxychloride; Water-catalyzed hydrolysis
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| E-Mail |
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