Rotationally invariant local bond order parameters for accurate determination of hydrate structures

Iván M. Zerón, Jesús Algaba, José Manuel Míguez, Bruno Mendiboure, Felipe J. Blas
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Abstract

Averaged local bond order parameters based on spherical harmonics, also known as Lechner and Dellago order parameters, are routinely used to determine crystal structures in molecular simulations. Among different options, the combination of the $\overline{q}_{4}$ and $\overline{q}_{6}$ parameters is one of the best choices in the literature since allows one to distinguish, not only between solid- and liquid-like particles but also between different crystallographic phases, including cubic and hexagonal phases. Recently, Algaba et al. [J. Colloid Interface Sci. 623, 354, (2022)] have used the Lechner and Dellago order parameters to distinguish hydrate- and liquid-like water molecules in the context of determining the carbon dioxide hydrate-water interfacial free energy. According to the results, the preferred combination previously mentioned is not the best option to differentiate between hydrate- and liquid-like water molecules. In this work, we revisit and extend the use of these parameters to deal with systems in which clathrate hydrates phases coexist with liquid phases of water. We consider carbon dioxide, methane, tetrahydrofuran, nitrogen, and hydrogen hydrates that exhibit sI and sII crystallographic structures. We find that the $\overline{q}_{3}$ and $\overline{q}_{12}$ combination is the best option possible between a large number of possible different pairs to distinguish between hydrate- and liquid-like water molecules in all cases.
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用于准确确定水合物结构的旋转不变局部键序参数
在分子模拟中,基于球谐波的平均局部键阶参数(也称为 Lechner 阶参数和 Dellago 阶参数)通常用于确定晶体结构。在不同的选项中,$\overline{q}_{4}$ 和 $\overline{q}_{6}$ 参数的组合是文献中的最佳选择之一,因为它不仅可以区分固态和液态颗粒,还可以区分不同的晶体相,包括立方相和六方相。最近,Algabaet 等人[J. Colloid Interface Sci.结果表明,前面提到的优选组合并不是区分水合物和液态水分子的最佳选择。在这项工作中,我们重新审视并扩展了这些参数的使用范围,以处理凝块水合物相与水的液相共存的系统。我们考虑了呈现 sI 和 sII 晶体结构的二氧化碳、甲烷、四氢呋喃、氮气和氢气水合物。我们发现,在所有情况下,$overline{q}_{3}$ 和$overline{q}_{12}$ 组合是在大量可能的不同组合中区分水合物和液态水分子的最佳选择。
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