Matsumoto Masakazu, Yagasaki Takuma, Tanaka Hideki
Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530, Japan.
Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Osaka 560-8531, Japan.
J Chem Phys. 2024 Mar 7;160(9). doi: 10.1063/5.0198056.
Ice is different from ordinary crystals because it contains randomness, which means that statistical treatment based on ensemble averaging is essential. Ice structures are constrained by topological rules known as the ice rules, which give them unique anomalous properties. These properties become more apparent when the system size is large. For this reason, there is a need to produce a large number of sufficiently large crystals that are homogeneously random and satisfy the ice rules. We have developed an algorithm to quickly generate ice structures containing ions and defects. This algorithm is provided as an independent software module that can be incorporated into crystal structure generation software. By doing so, it becomes possible to simulate ice crystals on a previously impossible scale.
冰与普通晶体不同，因为它包含随机性，这意味着基于系综平均的统计处理至关重要。冰结构受称为冰规则的拓扑规则约束，这些规则赋予它们独特的反常性质。当系统规模较大时，这些性质会变得更加明显。因此，需要生成大量足够大的、均匀随机且满足冰规则的晶体。我们开发了一种算法来快速生成包含离子和缺陷的冰结构。该算法作为一个独立的软件模块提供，可以并入晶体结构生成软件中。这样一来，就能够在以前不可能达到的规模上模拟冰晶。
