Comptes Rendus
Short paper
Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface
Comptes Rendus. Mécanique, Volume 349 (2021) no. 3, pp. 485-499.

The wettability mechanism of soil–water interfaces is of significant importance in geotechnical engineering. However, the effect of different contact angles on unsaturated sand soil behavior has been less understood. In this study, the wetting behavior of nano water droplets on various silica substrates is investigated using molecular dynamics. Seventeen groups of simulation systems with different interaction potential energies (ε Si =0.008, 0.04, 0.2, 0.4, 0.6, 0.8, 1, 2 kcal/mol) and temperatures (T=273, 298, 323, 353 K) are conducted. The results show that the contact angles varies intensively with interaction potential energies from 108.5° to 18.1°, which indicates a transition from hydrophobic to hydrophilic and wettability enhancement along with the increase of interaction potential energy. Simulation results also show that contact angles increase with the increase of temperature, whatever the hydrophobic or hydrophilic of the silica surface. Such phenomena are interpreted from the perspective of microstructure, along with the performance of macrostructure. In addition, results show that the contact angles are independent of the thickness and width (length) of silica substrate.

Published online:
DOI: 10.5802/crmeca.95
Keywords: Nano water droplets, Quartz sand, Silica, Wettability, Contact angle, Molecular dynamics

Jiaxiang Luo 1; Yihe Xu 2; Yu Zhong 3; Jidong Teng 3; Wen Yao 1; Lei Hao 4; Chenlei Kang 5

1 College of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China
2 Department of Geotechnical Engineering, Tongji University, Shanghai 200092, China
3 School of Civil Engineering, Central South University, Changsha 410075, China
4 Tangshan Port Industrial Group Co., Ltd., Tangshan 063000, China
5 Southwest Survey and Design Group Co., Ltd., China Railway Siyuan Group, Kunming 650200, China
License: CC-BY 4.0
Copyrights: The authors retain unrestricted copyrights and publishing rights
     author = {Jiaxiang Luo and Yihe Xu and Yu Zhong and Jidong Teng and Wen Yao and Lei Hao and Chenlei Kang},
     title = {Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand~surface},
     journal = {Comptes Rendus. M\'ecanique},
     pages = {485--499},
     publisher = {Acad\'emie des sciences, Paris},
     volume = {349},
     number = {3},
     year = {2021},
     doi = {10.5802/crmeca.95},
     language = {en},
AU  - Jiaxiang Luo
AU  - Yihe Xu
AU  - Yu Zhong
AU  - Jidong Teng
AU  - Wen Yao
AU  - Lei Hao
AU  - Chenlei Kang
TI  - Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface
JO  - Comptes Rendus. Mécanique
PY  - 2021
SP  - 485
EP  - 499
VL  - 349
IS  - 3
PB  - Académie des sciences, Paris
DO  - 10.5802/crmeca.95
LA  - en
ID  - CRMECA_2021__349_3_485_0
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%A Yihe Xu
%A Yu Zhong
%A Jidong Teng
%A Wen Yao
%A Lei Hao
%A Chenlei Kang
%T Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface
%J Comptes Rendus. Mécanique
%D 2021
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%I Académie des sciences, Paris
%R 10.5802/crmeca.95
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Jiaxiang Luo; Yihe Xu; Yu Zhong; Jidong Teng; Wen Yao; Lei Hao; Chenlei Kang. Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface. Comptes Rendus. Mécanique, Volume 349 (2021) no. 3, pp. 485-499. doi : 10.5802/crmeca.95.

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