Abstract

A forcefield for high-performance molecular dynamics (MD) simulation of inorganic oxide substances, including borosilicate glasses, based on a combination of electrostatic interactions with the 6–12 type of Lennard–Jones potentials is developed. The forcefield parameters are selected to reproduce the structures and bulk moduli of the binary oxides of a wide spectrum of elements. The proposed forcefield is able to accurate reproduce structures of minerals containing two to three types of cations during the MD simulations. Application of the 6–12 potential makes it possible to carry out simultaneous MD simulations of the organic and inorganic phases, for example, in modeling composite materials with mineral and glass fillers.

中文翻译：

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用于氧化物材料分子动力学模拟的自洽 Lennard-Jones 势参数集

摘要

基于静电相互作用与 6-12 型 Lennard-Jones 势的组合，开发了一种用于无机氧化物物质（包括硼硅酸盐玻璃）的高性能分子动力学 (MD) 模拟的力场。选择力场参数来再现多种元素的二元氧化物的结构和体积模量。所提出的力场能够在 MD 模拟过程中准确再现含有两到三种阳离子的矿物结构。6-12 势的应用使得可以对有机相和无机相进行同步 MD 模拟，例如，在使用矿物和玻璃填料的复合材料建模中。