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  • 09월 12일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제110회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Thermodynamic stability of gas hydrates for CO2 exchange: Molecular dynamics study

등록일
2012년 8월 30일 14시 20분 29초
접수번호
1163
발표코드
PHYS.P-439 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 17일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
엄태대형, 김형준, William A. Goddard1
KAIST EEWS대학원, Korea
1California Institute of Technology, United States
To improve the sustainability of human beings, capturing and storing technology of carbon dioxide have been great importance. One interesting and promising idea here is to replace the methane hydrate in the deep ocean to carbon dioxide in order to (1) store the CO2 while making (2) CH4 to be available. To investigate this swapping mechanism from the atomistic level, it is important to understand how the carbon dioxide hydrate can be more stabilized over the methane hydrate in terms of free energy quantities. Here, we carried out molecular dynamics (MD) simulations to study the effect of guest molecules in the thermodynamic of gas hydrate systems. We used two-phase thermodynamics theory for fast and accurate evaluations of free energy values. From the atomistic MD simulations, we figured out the different entropy of the guest molecules leads the relative stability among the gas-hydrate systems, leading the swapping from methane to CO2 to be possible.

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