Close-packed structures and phase diagram of soft spheres in cylindrical pores
Close-packed structures and phase diagram of soft spheres in cylindrical pores
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DOI：
10.1063/1.2172592
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发表时间：
2006-04-07
影响因子：
4.4
通讯作者：
Tanaka, H
中科院分区：
文献类型：
--
作者：
Koga, K;Tanaka, H
它示出了一个模型系统组成的球形颗粒被限制在圆柱形的孔，第一个十密堆积相是在一对一的对应关系与折叠三角形晶格的第一个十种方式，每一个的特点是由一个卷起的矢量一样的单壁碳纳米管。通过固有结构计算和分子动力学模拟，得到了压力-直径平面和温度-直径平面的相图。划分两个相邻相的相边界在低温极限下是无限尖锐的，但随着温度的升高而变得模糊。这种相边界的存在解释了丰富的，直径敏感的相行为独特的圆柱形限制系统。(c)2006年，美国物理学会。
It is shown for a model system consisting of spherical particles confined in cylindrical pores that the first ten close-packed phases are in one-to-one correspondence with the first ten ways of folding a triangular lattice, each being characterized by a roll-up vector like the single-walled carbon nanotube. Phase diagrams in pressure-diameter and temperature-diameter planes are obtained by inherent-structure calculation and molecular dynamics simulation. The phase boundaries dividing two adjacent phases are infinitely sharp in the low-temperature limit but are blurred as temperature is increased. Existence of such phase boundaries explains rich, diameter-sensitive phase behavior unique for cylindrically confined systems. (c) 2006 American Institute of Physics.