Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations

Uchida, Shota; Fujiwara, Kunio; Shibahara, Masahiko

Journal of Physical Chemistry B, 2021, 125(33), 9601-9609

Number of Access:524（2025-08-27 17:08 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/93595

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Title
Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline 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
Subject
molecular dynamics
water molecules
ice-silica interface
ice crystal
Description
Uchida S., Fujiwara K., Shibahara M.. Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations. Journal of Physical Chemistry B 125, 9601 (2021); https://doi.org/10.1021/acs.jpcb.1c03763.
Abstract
The structure of the water layer between the ice interface and the hydroxylated amorphous/crystalline silica surfaces was investigated using molecular dynamics simulations. The results indicate that the density profile in the direction perpendicular to the surface has two density peaks in the water layer at the ice-silica interface, which are affected by the silanol group density on the wall and the degree of supercooling in the system. In the two density peaks, the one facing the ice interface side has the same structure as the ice crystal, while the other density peak facing the silica surface has an icelike structure. In the solidification process, the ice and icelike structures in the layer progress more on the amorphous silica surface where the density of the silanol groups is low. The relationship between the ice crystallization and the thickness of the layer has been studied in detail; the lower the temperature, the more the ice crystallization progresses and the thinner the layer becomes.
Publisher
American Chemical Society
Source Title
Journal of Physical Chemistry B
Volume (Issue)
125(33)
Page
9601-9609
Date of Issued
2021-08-26
Language
English
Handle URL
https://hdl.handle.net/11094/93595
PISSN
15206106
eISSN
15205207
Relation.isVersionOf
DOI (Publisher Version)
https://doi.org/10.1021/acs.jpcb.1c03763
Access Rights
open access
CopyRight
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.1c03763.
oaire:version
Accepted Manuscript
Category
学術雑誌論文 Journal Article