Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface

Masuda, Shiryu; Matsumoto, Ryosuke; Shibahara, Masahiko

International Journal of Thermophysics, 2025, 46, 97

Number of Access:127（2025-08-28 22:38 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/101412

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Title
Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface
Creator
CreatorName
Masuda, Shiryu
NRID
1000050268314 1000050268314
CreatorName
Matsumoto, Ryosuke
NRID
1000040294045 1000040294045
ORCID
0000-0002-9846-3569 0000-0002-9846-3569
researchmap permalink
read0051684 read0051684
Scopus Author ID
7005167142 7005167142
CreatorName
Shibahara, Masahiko
Subject
Dynamical heterogeneity
Heterogeneous ice nucleation
Molecular dynamics simulation
Nanostructure
Description
The version of record of this article, first published in International Journal of Thermophysics, is available online at Publisher’s website: https://doi.org/10.1007/s10765-025-03555-z.
Abstract
The influence of solid surface properties on ice nucleation are well-known and the influence of the dynamical heterogeneity (DH) of water molecules on ice nucleation has also attracted attention recently. Dynamical heterogeneity refers to water molecules in supercooled water that have regions of high mobility as well as those of low mobility. In the present study, we investigated the effect of the dynamic properties of water molecules in the vicinity of various solid surfaces on heterogeneous ice nucleation using molecular dynamics simulations. Specifically, we simulated heterogeneous ice nucleation on a perfect crystalline surface of platinum and surface with a slit structure at a nanometer scale. We calculated the local diffusivity (LD) as an indicator of DH and found that the correlation between the distribution of LD and the location of critical ice nucleation showed that ice nucleation tends to occur in regions with relatively low LD. In addition to this, by employing nanoslit structures of various widths, we found that the surface width of the slit structure or surrounding substrate where ice nucleation occurs is important for critical nucleation.
Publisher
Springer
Source Title
International Journal of Thermophysics
Volume (Issue)
46
Page
97
Date of Issued
2025-05-13
Language
English
Handle URL
https://hdl.handle.net/11094/101412
PISSN
0195928X
eISSN
15729567
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1007/s10765-025-03555-z
Access Rights
open access
CopyRight
This article is licensed under a Creative Commons Attribution 4.0 International License.
oaire:version
Version of Record
Category
学術雑誌論文 Journal Article