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首页> 外文期刊>The Journal of Chemical Physics >Close-packed structures and phase diagram of soft spheres in cylindrical pores
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Close-packed structures and phase diagram of soft spheres in cylindrical pores

机译:圆柱孔中软球的密堆积结构和相图

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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.
机译:对于由限制在圆柱孔中的球形颗粒组成的模型系统,显示出前十个紧密堆积的相与前十个折叠三角形晶格的方式一一对应,每个特征都在于卷起通过内在结构计算和分子动力学模拟获得了压力-直径和温度-直径平面上的相图。划分两个相邻相的相界在低温极限内无限清晰,但这种相界的存在解释了丰富的,对直径敏感的相行为,这对于圆柱约束系统是唯一的。

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