Karayiannis Nikos Ch, Foteinopoulou Katerina, Laso Manuel
Institute for Optoelectronics and Microsystems (ISOM) and ETSII, Universidad Politécnica de Madrid (UPM), José Gutiérrez Abascal 2, E-28006 Madrid, Spain.
Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Jul;80(1 Pt 1):011307. doi: 10.1103/PhysRevE.80.011307. Epub 2009 Jul 20.
We present salient results of the analysis of the geometrical structure of a large fully equilibrated ensemble of nearly jammed packings of linear freely jointed chains of tangent hard spheres generated via extensive Monte Carlo simulations. In spite the expected differences due to chain connectivity, both the pair-correlation function and the contact network for chain packings are found to strongly resemble those in packings of monomeric hard spheres at the maximally random jammed (MRJ) state. A remarkable finding of the present work is the tendency of chains to form closed loops at the MRJ state as a consequence of chain collapse. Our simulations on disordered nearly jammed chain packings yield an average coordination number of 6, which fulfills the isostaticity condition and is in excellent agreement with the corresponding simulation [A. Donev, S. Torquato, and F. H. Stillinger, Phys. Rev. E 71, 011105 (2005)] and experimental [T. Aste, M. Saadatfar, and T. J. Senden, Phys. Rev. E 71, 061302 (2005)] findings for jammed packings of monatomic hard spheres. An exact correspondence between the statistical-mechanical ensembles of monomeric spheres and of hard-sphere chains offers insights regarding the structure and topology of the contact network of hard-sphere systems at the MRJ state.
我们展示了通过广泛的蒙特卡罗模拟生成的,由相切硬球线性自由连接链构成的大型完全平衡近密堆积几何结构分析的显著结果。尽管由于链的连通性存在预期差异,但发现链堆积的对关联函数和接触网络与处于最大随机密堆(MRJ)状态的单体硬球堆积中的非常相似。本工作的一个显著发现是,在MRJ状态下,由于链的塌缩,链有形成闭环的趋势。我们对无序近密链堆积的模拟得到平均配位数为6,这满足了等静性条件,并且与相应的模拟结果 [A. 多内夫、S. 托尔夸托和F. H. 斯蒂林格,《物理评论E》71, 011105 (2005)] 以及实验结果 [T. 阿斯特、M. 萨达特法尔和T. J. 森登,《物理评论E》71, 061302 (2005)] 中关于单原子硬球密堆积的结果高度一致。单体球和硬球链的统计力学系综之间的精确对应关系,为MRJ状态下硬球系统接触网络的结构和拓扑提供了见解。