TY - JOUR
T1 - Discovery of new microscopic structures in surface water on graphene using data science
AU - Kato, Koichiro
AU - Maekawa, Yuki
AU - Watanabe, Naoki
AU - Sasaoka, Kenji
AU - Yamamoto, Takahiro
N1 - Publisher Copyright:
© 2020 The Japan Society of Applied Physics.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020
Y1 - 2020
N2 - 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.
AB - 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.
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U2 - 10.7567/1347-4065/ab6564
DO - 10.7567/1347-4065/ab6564
M3 - Article
AN - SCOPUS:85082756466
VL - 59
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 2
M1 - 025001
ER -