Nishiyama Yoshiharu
Univ. Grenoble Alpes, CNRS, CERMAV, 38000Grenoble, France.
J Appl Crystallogr. 2025 Apr 15;58(Pt 3):1015-1021. doi: 10.1107/S1600576725002407. eCollection 2025 Jun 1.
This paper describes a method that can (1) generate random packing of hard disks in 2D using Monte Carlo simulation, (2) extract the corresponding pair distribution function using normalization by disk line picking probability and (3) convert it to the structure factor. The generated structure factor agrees well with the analytical form based on the Percus-Yevick equation at a low area fraction (that is, within 1% at an area fraction below 0.2 and 2% at an area fraction of 0.3) but differs at a higher area fraction with more pronounced peaks and oscillations. Above an area fraction of 0.69, the hexagonal packing feature appears as sharp peaks at low , which are absent in the analytical solution. The structure factors up to an area fraction of 0.65 as a function of and the area fraction are stored in table form. The structure factor table can be combined with the cylinder form factors to simulate the X-ray/neutron scattering intensity of wood cell wall scattering.
本文描述了一种方法,该方法可以:(1)使用蒙特卡罗模拟生成二维硬盘随机堆积;(2)通过磁盘线选取概率归一化提取相应的对分布函数;(3)将其转换为结构因子。生成的结构因子在低面积分数下(即面积分数低于0.2时在1%以内,面积分数为0.3时在2%以内)与基于Percus-Yevick方程的解析形式吻合良好,但在较高面积分数下有所不同,具有更明显的峰和振荡。在面积分数高于0.69时,六边形堆积特征在低q值处表现为尖锐峰,这在解析解中不存在。面积分数高达0.65的结构因子作为q和面积分数的函数以表格形式存储。该结构因子表可与圆柱形状因子相结合,以模拟木材细胞壁散射的X射线/中子散射强度。