Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface

Surblys, D.; Yamaguchi, Y.; Kuroda, K. et al.

The Journal of Chemical Physics, 2014, 140(3), 034505

Number of Access:669（2025-08-14 01:31 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/82372

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Title
Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface
Creator
NRID
1000020812663 1000020812663
CreatorName
Surblys, D.
NRID
1000030346192 1000030346192
ORCID
0000-0002-8000-8437 0000-0002-8000-8437
researchmap permalink
yasutaka_yamaguchi yasutaka_yamaguchi
Scopus Author ID
15849815900 15849815900
CreatorName
Yamaguchi, Y.
CreatorName
Kuroda, K.
CreatorName
Kagawa, M.
CreatorName
Nakajima, T.
CreatorName
Fujimura, H.
Description
D. Surblys, Y. Yamaguchi, K. Kuroda, M. Kagawa, T. Nakajima, and H. Fujimura, "Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface", The Journal of Chemical Physics 140, 034505 (2014) https://doi.org/10.1063/1.4861039.
Abstract
Molecular dynamics simulations of single water, water-methanol, or water-IPA (isopropyl-alcohol) mixture droplets on a solid surface were performed with various mixture ratios. An increase in alcohol fraction generally gave an increase in droplet wettability. Both methanol and IPA molecules showed a strong preference to gather at various interfaces, with methanol molecules also showing a tendency to diffuse into the droplet bulk. Specific interfacial tensions were investigated using quasi-one-dimensional simulation systems, and liquid-vapor and solid-liquid interfacial tensions were found to decrease greatly due to the presence of interfacial alcohol, while solid-vapor interfacial tensions were proved to have little influence on wettability. Young's relation was found to hold quantitatively well for both water-methanol and water-IPA droplets. The validity of using Bakker's equation on solid-liquid interfaces was also investigated, and it was shown that for tightly spaced crystal surfaces, the introduced uncertainly is small.
Publisher
American Institute of Physics
Source Title
The Journal of Chemical Physics
Volume (Issue)
140(3)
Page
034505
Date of Issued
2014-01-21
Language
English
Handle URL
https://hdl.handle.net/11094/82372
PISSN
00219606
NCID
AA00694991
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1063/1.4861039
Access Rights
open access
CopyRight
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics 140, 034505 (2014) and may be found at https://doi.org/10.1063/1.4861039.
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Version of Record
Category
学術雑誌論文 Journal Article