arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2005.14580cond-mat.soft
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用对称函数模拟弹性球体间的多体相互作用

Modeling of many-body interactions between elastic spheres through symmetry functions

Emanuele Boattini, Nina Bezem, Sudeep N. Punnathanam, Frank Smallenburg, Laura Filion

摘要:

具有软壳的球形颗粒的简单模型已经被证明可以自组装成许多晶相甚至准晶。然而,大多数这些模型依赖于一个简单的成对相互作用,这通常是一个有效的近似只有在小变形的限制,即低密度。在这项工作中,我们考虑了一个多体但简单的模型与球壳的变形的弹性能量的评价。然而,所得到的能量评估对于在模拟中直接使用来说相对昂贵。我们显着降低了相关的数值成本,通过使用一组对称函数拟合的潜力。我们提出了一种方法,用于选择一组合适的对称函数,捕捉粒子环境中最相关的功能,以系统的方式。拟合的相互作用势,然后在蒙特卡罗模拟绘制系统的二维相图。该系统被发现形成流体和六方晶相。

英文摘要:

Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid approximation only in the limit of small deformations, i.e. low densities. In this work, we consider a many-body yet simple model for the evaluation of the elastic energy associated with the deformation of a spherical shell. The resulting energy evaluation, however, is relatively expensive for direct use in simulations. We significantly reduce the associated numerical cost by fitting the potential using a set of symmetry functions. We propose a method for selecting a suitable set of symmetry functions that capture the most relevant features of the particle environment in a systematic manner. The fitted interaction potential is then used in Monte Carlo simulations to draw the phase diagram of the system in two dimensions. The system is found to form both a fluid and a hexagonal crystal phase.

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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