Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular dynamics simulations

Uchida, Shota; Fujiwara, Kunio; Shibahara, Masahiko

Physical Chemistry Chemical Physics, 2023, 25(41), 28241-28251

Number of Access:479（2025-08-27 19:28 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/93618

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Title
Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular dynamics simulations
Creator
CreatorName
Uchida, Shota
NRID
1000060800852 1000060800852
ORCID
0000-0002-4098-2606 0000-0002-4098-2606
researchmap permalink
k_fujiwara k_fujiwara
Scopus Author ID
55580958700 55580958700
CreatorName
Fujiwara, Kunio
NRID
1000040294045 1000040294045
researchmap permalink
read0051684 read0051684
Scopus Author ID
7005167142 7005167142
ORCID
0000-0002-9846-3569 0000-0002-9846-3569
CreatorName
Shibahara, Masahiko
Description
Uchida S., Fujiwara K., Shibahara M.. Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular dynamics simulations. Physical Chemistry Chemical Physics 25, 28241 (2023); https://doi.org/10.1039/D3CP02511J.
Abstract
The origin of the forces acting on a silica surface from an ice solidification interface was investigated to understand the solidification phenomenon and its impact on nanometer-scale structures using molecular dynamics simulations. The microscopic forces were determined by appropriately averaging the forces acting on the silica wall from the water molecules in time and space; the time evolutions of these microscopic forces during the solidification processes were investigated for three types of silica surfaces. The results indicate that the microscopic forces fluctuate more after the solidification interface makes contact with the wall surface. To visualize the changes in the microscopic forces and hydrogen bonds due to solidification, their differences compared to the liquid state were calculated. When the solidification interface is near the wall, the changes in these microscopic forces and hydrogen bonds due to solidification are correlated. This tendency is more significant for an amorphous wall and a wall with a structure than for a crystalline wall. The changes in the microscopic force depend on the water molecules that behave as acceptors when forming the hydrogen bonds with the wall and on the configuration of the silanol groups on the silica surfaces.
Publisher
Royal Society of Chemistry
Source Title
Physical Chemistry Chemical Physics
Volume (Issue)
25(41)
Page
28241-28251
Date of Issued
2023-10-13
Language
English
Handle URL
https://hdl.handle.net/11094/93618
PISSN
14639076
Relation.isVersionOf
DOI (Publisher Version)
https://doi.org/10.1039/D3CP02511J
Access Rights
open access
CopyRight
Reproduced from Physical Chemistry Chemical Physics with permission from the PCCP. Owner Societies.
oaire:version
Accepted Manuscript
Category
学術雑誌論文 Journal Article