Molecular dynamics simulation of water permeation mechanism in polymer grouting material

被引:3
|
作者
Zhang, Chao [1 ,2 ,3 ,4 ,6 ]
Sun, Kangyan [1 ,2 ,3 ]
Wu, Yongshen [1 ,2 ,3 ]
Wang, Cuixia [1 ,2 ,3 ,5 ,6 ]
Fang, Hongyuan [1 ,2 ,3 ,6 ]
Xu, Zihan [1 ,2 ,3 ]
Liang, Jian [7 ]
机构
[1] Zhengzhou Univ, Underground Engn Res Inst, Sch Water Conservancy & Transportat, Yellow River Lab, Zhengzhou 450001, Peoples R China
[2] Collaborat Innovat Ctr Disaster Prevent & Control, Zhengzhou 450001, Peoples R China
[3] Pingyuan Lab, Natl Local Joint Engn Lab Major Infrastruct Testin, Zhengzhou 450001, Peoples R China
[4] Tianjin Univ, State Key Lab Hydraul Engn Intelligent Constructio, Tianjin 30072, Peoples R China
[5] Changan Univ, Key Lab Ecohydrol & Water Secur Arid & Semiarid Re, Minist Water Resources, Xian 710054, Peoples R China
[6] Yellow River Lab Henan, Zhengzhou 450001, Peoples R China
[7] Anhui & Huaihe River Inst Hydraul Res, Hefei 230088, Peoples R China
来源
MATERIALS TODAY COMMUNICATIONS | 2024年 / 40卷
基金
中国国家自然科学基金; 中国博士后科学基金;
关键词
Polyurethane; Molecular dynamics simulation; Penetration; Water; Free volume; MEMBRANE; TRANSPORT; CARBON; POLYURETHANES; ABSORPTION; SEPARATION; BEHAVIORS; SWOLLEN; MODELS; ENERGY;
D O I
10.1016/j.mtcomm.2024.109933
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Polyurethane (PU) grouting materials are commonly used in infrastructure trenchless rehabilitation projects and are frequently exposed to water environments. However, the underlying microscopic mechanism of polymer damage caused by water infiltration has not been systematically investigated. In this paper, we employed molecular dynamics (MD) simulation to explore the wetting behavior of water on the PU surface and the permeation behavior of PU under pressure. The results showed that when sufficiently high water pressure is applied, PU deforms and creates voids. Subsequently, water molecules begin to penetrate the interior of the PU. For PU models with thicknesses of 10 & Aring;, 15 & Aring;, and 20 & Aring;, penetration behavior was observed at water pressures of 189 MPa, 256 MPa and 314 MPa, respectively. Moreover, with PU models of identical thickness, the depth of water molecules penetration and the volumetric water content of the PU increased with rising water pressure. Furthermore, it was observed that PU has many small interatomic pores in its free state. Under the influence of water, distribution of these pores deviates from a normal distribution and becomes irregular. These findings provide valuable insights into the microscopic mechanism underlying infiltration damage of PU grouting materials at the molecular level.
引用
收藏
页数:11
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