Abstract：
In this work, the hierarchical topology ring (HTR+) algorithm, an extension of the HTR algorithm, was developed for identifying gas hydrate types, cage structures, and grain boundaries (GBs) within polycrystalline structures. Utilizing molecular dynamics trajectories of polycrystalline hydrates, the accuracy of the HTR+ algorithm is validated in identifying sI, sII and sH hydrate types, hydrate grains, and GBs in multi-hydrate polycrystals, as well as clathrate cages at GBs. Additionally, during the hydrate nucleation and growth processes, clathrate cages, hydrate type, hydrate grains and ice structures are accurately recognized. Significantly, this algorithm demonstrates high efficiency, particularly for large hydrate systems. HTR+ algorithm emerges a powerful tool for identifying micro/mesoscopic structures of gas hydrates, enabling an in-depth understanding of the formation mechanisms and properties of gas hydrates.
摘要：
在这项工作中,HTR+算法，HTR算法的扩展，被开发用于识别天然气水合物类型，笼式结构,和多晶结构内的晶界(GBs)。利用多晶水合物的分子动力学（MD）轨迹，HTR+算法在识别SI时的准确性得到了验证，sII和sH水合物类型，水合物颗粒，和多水合物多晶中的GBs，以及GB的笼形笼。此外,在水合物成核和生长过程中，笼形笼,水合物类型,准确识别水合物颗粒和冰结构。重要的是,该算法效率高，特别是对于大型水合物系统。HTR+算法成为识别天然气水合物微观/介观结构的有力工具,深入了解天然气水合物的形成机理和性质。
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