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

Boattini, E and Bezem, N and Punnathanam, SN and Smallenburg, F and Filion, L (2020) Modeling of many-body interactions between elastic spheres through symmetry functions. In: Journal of Chemical Physics, 153 (6).

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Official URL: https://dx.doi.org/10.1063/5.0015606


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's 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. © 2020 Author(s).

Item Type: Journal Article
Publication: Journal of Chemical Physics
Publisher: American Institute of Physics Inc.
Additional Information: The ccopyright of this article belongs to American Institute of Physics Inc.
Keywords: Crystals; Deformation; Monte Carlo methods; Spheres, Hexagonal crystals; Interaction potentials; Many-body interactions; Pairwise interaction; Relevant features; Small deformations; Spherical particle; Symmetry functions, Function evaluation
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 11 Sep 2020 08:46
Last Modified: 11 Sep 2020 08:46
URI: http://eprints.iisc.ac.in/id/eprint/66478

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