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학술발표회초록보기

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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Hydration/Dehydration Mechanisms in Aqueous Solution: A QM/EFP-MD Study

등록일
2013년 8월 26일 15시 27분 47초
접수번호
0232
발표코드
PHYS.P-280 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
강은정, Manik Kumer Ghosh, 최철호*
경북대학교 화학과, Korea
The hydration of carbon dioxide is the most important reaction in several biological and environmental processes. The reverse reaction: dehydration of bicarbonate ion also very important. Not only these hydration/dehydration reactions, simply intermolecular interaction between carbon dioxide and water molecules is of great interest due to importance of in different areas of science and technologies. But the detailed structural information during this process is still unknown. At first, we investigated and collected the structural information of carbon dioxide?water complexes in the aqueous solution. Then we studied the mechanism of hydration/dehydration reaction process in aqueous solution and detailed structural information during this process. Both ab initio cluster calculation and quantum mechanical effective fragment potential-molecular dynamic (QM/EFP-MD) simulations have been performed through this work.

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