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  • 03월 02일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Thermodynamic analysis for filling of boron-nitride nanotubes with water using the two-phase theory

등록일
2012년 2월 16일 16시 02분 51초
접수번호
1137
발표코드
PHYS.P-469 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
윤준녕
한국과학기술원 EEWS 대학원, Korea
Recent researches using molecular dynamics(MD) simulations have shown that a finite-length (5,5) boron nitride nanotube (BNNT) in contact with an water reservoir has superior water permeation property compared to a (5,5) carbon nanotube of similar diameter and length, and comparable to the (6,6) carbon nanotube which has a larger diameter. In this study, we analyzed the spontaneous filling thermodynamically using free energy, entropy, and enthalpy extracted from molecular dynamic (MD) simulation and two-phase theory (2PT) of water confined in various sizes of BNNTs (0.69nm to 1.77nm). We could show that water inside the BNNTs are always more stable than in the bulk state, but dominant factor for its stableness changes dramatically with BNNT diameter. For small size of BNNTs (0.7-1.0 nm), an entropy is the dominant factors for the stableness of water. In case of middle size (1.1-1.2nm), an enthalpy is dominant factor with its ice-like confined structure inside the BNNTS. Finally, bulk-like liquid phase for larger BNNTs is stabilized by translational entropy. This study offers a fundamental basis for understanding water transport through BNNTS.

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