Formation of ice nanotube with hydrophobic guests inside carbon nanotube.
Formation of ice nanotube with hydrophobic guests inside carbon nanotube.
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DOI：
10.1063/1.2031127
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发表时间：
2005-09
期刊：
影响因子：
--
通讯作者：
Hideki Tanaka;K. Koga
中科院分区：
文献类型：
--
作者：
Hideki Tanaka;K. Koga
用分子动力学和巨正则蒙特卡罗模拟方法研究了碳纳米管内部的复合冰纳米管。它是由一个八角形的冰纳米管制成的，其中空空间含有疏水性客体分子，如氖、氩和甲烷。结果表明，客体分子的相互吸引作用使冰纳米管稳定。中空空间的客体占有率通过与应用于笼形水合物的相同方法计算。
A composite ice nanotube inside a carbon nanotube has been explored by molecular-dynamics and grand canonical Monte Carlo simulations. It is made from an octagonal ice nanotube whose hollow space contains hydrophobic guest molecules such as neon, argon, and methane. It is shown that the attractive interaction of the guest molecules stabilizes the ice nanotube. The guest occupancy of the hollow space is calculated by the same method as applied to clathrate hydrates.