Tao Sijie, Shen Dejian, Wang Xin, Cai Lili, Wu Chunying, Liu Ruixin
College of Civil and Transportation Engineering, Hohai University, No. 1, Xikang Road, Nanjing, 210098, China.
Jiangsu Engineering Research Center of Crack Control in Concrete, No. 1, Xikang Road, Nanjing, 210098, China.
Sci Rep. 2024 Nov 2;14(1):26372. doi: 10.1038/s41598-024-76950-5.
The strength of natural clay can be improved with epoxy resins. However, nanoscale curing mechanisms remain poorly understood, which is essential for enhancing stability. In this study, molecular dynamics simulation was employed to calculate the quantity of interface hydrogen bonds, adsorption energy, radius of gyration, and mechanical properties of clay cured by diglycidyl ether of bisphenol-A epoxy resin (DGEBA), diglycidyl ether 4,4'-dihydroxy diphenyl sulfone (DGEDDS), and Aliphatic epoxidation of olefin resin (AEOR). Adsorption behavior and mechanical properties of the clay cured by three epoxy resins were investigated: (1) The chain structure of AEOR led to 18.2% more hydrogen bonds than DGEBA and 59.1% more than DGEDDS. (2) The simulated adsorption energies for DGEBA, DGEDDS, and AEOR with kaolinite were 92.59, 98.25, and 116.87 kcal·mol, respectively. (3) The bulk and shear modulus of kaolinite increased by 4.93% and 4.80% when using AEOR. The interface stability and mechanical properties of kaolinite were also improved through strong hydrogen bonds and high adsorption energy. (4) The improvement in Young's modulus of kaolinite was most significant with AEOR, followed by DGEDDS. AEOR excelled in the Z direction, while DGEDDS excelled in the X and Y directions. This research provided a theoretical foundation to effectively improve the properties of clay using epoxy resins.
天然黏土的强度可以通过环氧树脂得到提高。然而，纳米级的固化机制仍知之甚少，而这对于增强稳定性至关重要。在本研究中，采用分子动力学模拟来计算由双酚 A 环氧树脂（DGEBA）、4,4'-二羟基二苯砜二缩水甘油醚（DGEDDS）和烯烃树脂脂肪族环氧化合物（AEOR）固化的黏土的界面氢键数量、吸附能、回转半径和力学性能。研究了三种环氧树脂固化黏土的吸附行为和力学性能：（1）AEOR 的链结构导致其氢键数量比 DGEBA 多 18.2%，比 DGEDDS 多 59.1%。（2）DGEBA、DGEDDS 和 AEOR 与高岭土的模拟吸附能分别为 92.59、98.25 和 116.87 kcal·mol。（3）使用 AEOR 时，高岭土的体积模量和剪切模量分别增加了 4.93%和 4.80%。高岭土的界面稳定性和力学性能也通过强氢键和高吸附能得到了改善。（4）高岭土杨氏模量的提高以 AEOR 最为显著，其次是 DGEDDS。AEOR 在 Z 方向表现出色，而 DGEDDS 在 X 和 Y 方向表现出色。本研究为有效利用环氧树脂改善黏土性能提供了理论基础。
