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| 氧化石墨烯增强水泥基材料的分子动力学研究 |
| Mechanism Study of Graphene Oxide Enhanced Cementitious Materials Based on Molecular Dynamics |
| 投稿时间：2025-03-19 修订日期：2025-03-19 |
| DOI： |
| 中文关键词: 氧化石墨烯 分子动力学 水泥水化 力学性能 相互作用能 |
| 英文关键词: Graphene oxide molecular dynamics cement hydration mechanical properties interaction energy |
| 基金项目:恶劣环境下纤维筋海水海砂混凝土构件力学性能及耐久性研究，辽宁省教育厅课题 |
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| 中文摘要: |
| 氧化石墨烯(GO)因其出色的分散性、超高的比表面积以及卓越的力学性能，在掺入水泥基材料后，能显著改善材料的微观结构和力学性能。为了深入研究GO在水泥水化过程及各使用阶段对水泥基材料的增强效果，本研究采用分子动力学方法，模拟了掺入GO后的钙矾石（Ettringite）、托勃莫来石（Tobermorite）和方解石（Calcite）的弹性常数、应力-应变曲线、相互作用能以及径向分布函数。结果表明：掺入GO后，钙矾石在X轴上的峰值应力增强了5.33倍，剪切模量和杨氏模量分别增强了1.37倍和1.32倍。通过相互作用能的研究发现，GO与托勃莫来石之间的结合能最高，主要通过离子键连接，发挥了显著的键合作用；而GO与钙矾石和方解石则主要通过氢键连接。本研究表明，GO对钙矾石的增强效果主要归因于粒子填充作用，而对托勃莫来石的增强效果则主要通过界面吸附实现。 |
| 英文摘要: |
| Graphene oxide (GO) has good dispersion, ultra-high specific surface area and excellent mechanical properties. The microstructure and mechanical properties of cement-based materials have been greatly improved after the addition of GO. In order to study the strengthening effect of GO on cement-based materials at different stages of cement hydration and application, the elastic constants, stress-strain curves , interaction energy and Radial distribution function of Ettringite, Tobermorite and Calcite with GO were simulated by molecular dynamics method. The results show that after adding GO, the peak stress of Ettringite on the X axis increases by 5.33 times, the shear modulus and Young''s modulus increase by 1.37 times and 1.32 times, and the binding energy between GO and Tobermorite is the highest through the study of interaction energy. GO plays an important role in the bonding of Tobermorite mainly through ionic bonds, while GO connects Ettringite and Calcite mainly through hydrogen bonds. The results show that the enhancement effect of GO on Ettringite is through particle filling and the enhancement effect on Tobermorite is through interfacial adsorption. |
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