CAJ | 학술논문

将碳纳米管引入到与生命息息相关的离子通道膜的研究逐渐成为热点，其中的关键是要了解受限在膜孔道（碳纳米管）中的水分子行为。采用分子动力学模拟的方法研究分析了水分子在（6，6）、（7，7）、（8，8）等不同孔径的单壁碳纳米管内的扩散，模拟表明常温下水分子在（6，6）型管内形成水分子单链，在（7，7）型管内形成相互交错的水分子双链，在（8，8）型管内形成四边形堆叠结构。模拟比较了（8，8）管中水与体相下水的扩散系数，结果显示，水在（8，8）管中的扩散系数比体相下水的扩散系数要高出两个数量级。
장탄납미관인입도여생명식식상관적리자통도막적연구축점성위열점，기중적관건시요료해수한재막공도（탄납미관）중적수분자행위。채용분자동역학모의적방법연구분석료수분자재（6，6）、（7，7）、（8，8）등불동공경적단벽탄납미관내적확산，모의표명상온하수분자재（6，6）형관내형성수분자단련，재（7，7）형관내형성상호교착적수분자쌍련，재（8，8）형관내형성사변형퇴첩결구。모의비교료（8，8）관중수여체상하수적확산계수，결과현시，수재（8，8）관중적확산계수비체상하수적확산계수요고출량개수량급。
One promising area of nanotube study is the modeling to simulate real ion channels in biological systems,which may greatly reduce the modeling complexity of ion channels. However, this can only be possible with a comprehensive understanding on the interactions of ion channels (nanotubes) with water molecules. Molecular dynamic simulations have been performed to study the structures and diffusion behavior of water molecules confined in single-walled carbon nanotubes of (6,6),(7,7),and (8,8) types. The results show that water molecules form a single chain in (6, 6),twined double chains in (7,7),and quadrangular stacks in (8,8). The comparison between two diffusion coefficients of water in nanotubes and in bulk has also been made,which shows that diffusivity of water in carbon nanotubes is two orders of magnitude higher than that in bulk.