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arXiv 2308.04580cond-mat.stat-mech
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$Σ_{2v}(2π/3)$-三重态的随机堆积动力学

Random packing dynamics of $Σ_{2v}(2π/3)$-triplets

Carlos Handrey Araujo Ferraz

AI总结:

本文结合DEM与多球方法模拟$Σ_{2v}(2π/3)$-三重态的随机堆积,采用LJ势考虑长程力,分析堆积密度、分布函数及力分布,揭示其堆积动力学。

摘要:

在本快报中,我们结合离散元法(DEM)与多球方法,研究了$Σ_{2v}(2π/3)$-三重态的随机堆积动力学。这些三重态由三个重叠的主球组成,形成键角为$2π/3$的弯曲结构,属于$C_{2v}$对称群。选择这一特定结构是因其与水等分子相似,水具有关键的物理化学性质,并在多个领域有广泛应用。为确保模拟开始时粒子不重叠,我们将矩形约束箱划分为基本单元,每个三重态以随机取向插入一个基本单元中。随后,系统在重力作用下沉降到箱底。我们采用带四元数加速的隐式蛙跳算法对转动运动方程进行数值积分。通过假设分子间作用方式,我们使用类伦纳德-琼斯(LJ)势来考虑长程内聚力。在假设不同长程相互作用强度的情况下研究了堆积过程。我们对堆积密度、径向分布函数和取向对关联函数等不同量进行了统计计算。此外,还分析了随机堆积结构中的力概率分布。

英文摘要:

In this letter, we used a combination of DEM and the multi-sphere method to investigate the random packing dynamics of $Σ_{2v}(2π/3)$-triplets. These triplets consist of three overlapping primary spheres, forming a bent structure with a bond angle of $2π/3$ and belonging to the $C_{2v}$ symmetry group. The selection of this specific structure was motivated by its similarity to molecules such as water, which displays crucial physicochemical properties and finds extensive application in various fields. To ensure non-overlapping particles at the beginning of the simulations, the rectangular confinement box was divided into basic cells. Each triplet was then inserted into a basic cell with a random orientation. After that, the system is allowed to settle under gravity towards the bottom of the box. An implicit leapfrog algorithm with quaternion acceleration was used to numerically integrate the rotational motion equations. By assuming a molecular approach, we account for the long-range cohesive forces using a Lennard-Jones (LJ)-like potential. The packing processes are studied assuming different long-range interaction strengths. We performed statistical calculations of the different quantities studied including packing density, radial distribution function, and orientation pair correlation function. In addition, the force probability distributions in the random packing structures have been analyzed.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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