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

doi:https://doi.org/10.1007/s10765-025-03555-z

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

アクセス数:121件（2025-08-15 06:48 集計）

固定URL: https://hdl.handle.net/11094/101412

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タイトル	Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface
著者	著者名 Masuda, Shiryu
	NRID 1000050268314 1000050268314 著者名 Matsumoto, Ryosuke
	NRID 1000040294045 1000040294045 ORCID 0000-0002-9846-3569 0000-0002-9846-3569 researchmap permalink read0051684 read0051684 Scopus Author ID 7005167142 7005167142 著者名 Shibahara, Masahiko
キーワード等	Dynamical heterogeneity
	Heterogeneous ice nucleation
	Molecular dynamics simulation
	Nanostructure
内容	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.
抄録	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.
出版者	Springer
収録物名	International Journal of Thermophysics
巻(号)	46
ページ	97
刊行年月	2025-05-13
言語	英語
ハンドルURL	https://hdl.handle.net/11094/101412
PISSN	0195928X
eISSN	15729567
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1007/s10765-025-03555-z
アクセス権	open access
権利情報	This article is licensed under a Creative Commons Attribution 4.0 International License.
出版タイプ	Version of Record
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCMI資源タイプ	text
DCTERMS.bibliographicCitation	International Journal of Thermophysics. 2025, 46, p. 97
DC.title	Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface
DC.creator	Masuda, Shiryu
	Matsumoto, Ryosuke
	Shibahara, Masahiko
DC.publisher	Springer
DC.language' scheme='DCTERMS.RFC1766	英語
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2025-05-13
DC.identifier	https://doi.org/10.1007/s10765-025-03555-z
DC.subject	Dynamical heterogeneity
	Heterogeneous ice nucleation
	Molecular dynamics simulation
	Nanostructure
DC.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.
DCTERMS.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.
DC.rights	This article is licensed under a Creative Commons Attribution 4.0 International License.
DC.format	101412
citation_title	Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface
citation_author	Masuda, Shiryu
	Matsumoto, Ryosuke
	Shibahara, Masahiko
citation_publisher	Springer
citation_language	英語
citation_date	2025-05-13
citation_journal_title	International Journal of Thermophysics
citation_volume	46
citation_firstpage	97
citation_doi	https://doi.org/10.1007/s10765-025-03555-z
citation_public_url	https://hdl.handle.net/11094/101412

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

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