Discovery of new microscopic structures in surface water on graphene using data science

Koichiro Kato, Yuki Maekawa, Naoki Watanabe, Kenji Sasaoka, Takahiro Yamamoto

研究成果: Contribution to journalArticle査読

抄録

We present the first-ever application of a statistical data analysis technique based on a persistent homology method combined with molecular dynamics simulations to determine the microscopic structure of water on graphene. This work assessed the rapid transition in the water structure on going from surface water to free water with increasing distance from the graphene surface, which is one of the most fundamental issues to be resolved in the field of water research. The crossover distance was unexpectedly short at approximately 1 nm, equivalent to three water layers. Within this 1 nm thick layer of surface water, the rotational freedom of tetrahedral water clusters was almost zero due to the presence of the graphene surface. Thus, water on hydrophobic surfaces such as graphene was found to contain a newly-discovered type of water cluster.

本文言語英語
論文番号025001
ジャーナルJapanese journal of applied physics
59
2
DOI
出版ステータス出版済み - 2020
外部発表はい

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)

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