Abstract

A new method for molecular dynamics (MD) modeling of the glass structure using a crystal structural template is proposed. The template is based on the unit cell of the crystalline phase, whose composition is qualitatively similar to the modeled glass. Using this approach and multistage MD simulation, the model of the spatial structure of grade E borosilicate glass, reproducing its physicochemical characteristics, is obtained. The proposed method enables to model the glass structure using classical MD methods with greater productivity and stability.

中文翻译：

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使用晶体结构模板对 E 级硼硅酸盐玻璃结构进行分子动力学建模

摘要

提出了一种使用晶体结构模板对玻璃结构进行分子动力学 (MD) 建模的新方法。该模板基于晶相的晶胞，其成分在质量上与模型玻璃相似。利用这种方法和多级MD模拟，获得了E级硼硅酸盐玻璃的空间结构模型，再现了其物理化学特性。所提出的方法能够使用经典 MD 方法对玻璃结构进行建模，具有更高的生产率和稳定性。