氷の融解・水の凍結過程に関する分子動力学法による最近の研究

第2報 : 氷の融解・水の凝固に関する分子シミュレーション

抄録

Many researchers have observed phase changing mechanism of ice to water or water to ice using molecular simulation, especially molecular dynamics (MD) method. In order to investigate the related lots of studies, we introduced molecular level information for water and MD method using phase changing methodologies through about 70 studies. Although the number of referenced papers may not be representative perfectly to understand the address of the MD research, their researches were divided into three categories, i.e., melting, solidification, and interface. Melting simulations has been performed actively with several water models, heating conditions, and ice structures. However, solidifying simulations were performed rarely, because mechanism of supercooling is difficult to model with quasistable state. Also, we arranged researches about molecular correlation of interface in which ice crystal growth was observed. Finally, Some new fields were introduced with upgraded computational environment.