Analysis of the Effects of Silica Surface Structure on the Local Diffusion and Hydrogen Bonding of Water via Molecular Dynamics.
- 1Department of Mechanical Engineering, Graduate School of Engineering, The University of Osaka, Suita, Osaka565-0871, Japan.
- 2SCREEN Holdings Co., Ltd. , Kyoto612-8486, Japan.
- 3SCREEN MIRAI Laboratory, Graduate School of Engineering, The University of Osaka, Suita, Osaka565-0871, Japan.
Abstract
Water near solid-liquid interfaces is well known to exhibit structural and dynamical properties distinct from those of the bulk, owing to strong interactions with the solid surface. While water dynamics near the interface have been quantified, a direct atomistic link between spatially heterogeneous surface-water hydrogen bonding and local diffusion remains elusive. Here, using classical molecular dynamics simulations of water confined by silica, we examine how surface topology and silanol distributions modulate the local structure and diffusion of water. To characterize the structure of water near the interface, water density profiles and spatial density maps were analyzed. The results show that multiple adsorbed water layers form on crystalline silica surfaces, whereas no clearly defined adsorbed water layers are observed on amorphous silica surfaces. The diffusion properties of water were evaluated by calculating the local self-diffusion coefficient in the direction parallel to the interface. The results indicate that the local self-diffusion coefficient decreases as the distance from the wall decreases. To further clarify the diffusion behavior of water near the interface, we introduced a spatially resolved local diffusivity (LD) metric. The LD analysis reveals a pronounced suppression of water mobility that strongly and negatively correlates with the local probability density of silanol-water hydrogen bonds (R ≈ -0.8 for the crystalline system and R ≈ -0.6 for the amorphous system).
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BibTeX
@article{takashima2026analysis,
title = {{Analysis of the Effects of Silica Surface Structure on the Local Diffusion and Hydrogen Bonding of Water via Molecular Dynamics.}},
author = {Taichi Takashima and Shota Uchida and Kunio Fujiwara and Masahiko Shibahara},
journal = {Langmuir : the ACS journal of surfaces and colloids},
year = {2026},
month = sep,
doi = {10.1021/acs.langmuir.6c02123},
url = {https://europepmc.org/article/MED/42916825},
note = {CC BY-NC-ND},
}
RIS
TY - JOUR
TI - Analysis of the Effects of Silica Surface Structure on the Local Diffusion and Hydrogen Bonding of Water via Molecular Dynamics.
AU - Taichi Takashima
AU - Shota Uchida
AU - Kunio Fujiwara
AU - Masahiko Shibahara
PY - 2026
DA - 2026/09/01
JO - Langmuir : the ACS journal of surfaces and colloids
DO - 10.1021/acs.langmuir.6c02123
UR - https://europepmc.org/article/MED/42916825
AB - Water near solid-liquid interfaces is well known to exhibit structural and dynamical properties distinct from those of the bulk, owing to strong interactions with the solid surface. While water dynamics near the interface have been quantified, a direct atomistic link between spatially heterogeneous surface-water hydrogen bonding and local diffusion remains elusive. Here, using classical molecular dynamics simulations of water confined by silica, we examine how surface topology and silanol distributions modulate the local structure and diffusion of water. To characterize the structure of water near the interface, water density profiles and spatial density maps were analyzed. The results show that multiple adsorbed water layers form on crystalline silica surfaces, whereas no clearly defined adsorbed water layers are observed on amorphous silica surfaces. The diffusion properties of water were evaluated by calculating the local self-diffusion coefficient in the direction parallel to the interface. The results indicate that the local self-diffusion coefficient decreases as the distance from the wall decreases. To further clarify the diffusion behavior of water near the interface, we introduced a spatially resolved local diffusivity (LD) metric. The LD analysis reveals a pronounced suppression of water mobility that strongly and negatively correlates with the local probability density of silanol-water hydrogen bonds (R ≈ -0.8 for the crystalline system and R ≈ -0.6 for the amorphous system).
SN - 0743-7463
SN - 1520-5827
ER -