对地质聚合物粘合剂和水泥砂接口粘附的分子洞察力
Anton S Kasprzhitskii1, Alexander A Kruglikov1
1Laboratory of Fuel Energy Waste Recycling, Platov South-Russian State Polytechnic University (NPI), Prosveshcheniya St., 132, Rostov Region, Novocherkassk 346428, Russia.
International journal of molecular sciences
|August 10, 2024
概括
地质聚合物在混凝土修复方面表现有前途,因为它们与旧混凝土形成强大的纽带. 这项研究使用计算方法来了解接口上的相互作用机制,揭示了改善粘附的关键因素.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 土木工程 土木工程是指土木工程.
背景情况:
- 混凝土的退化需要有效的修复材料.
- 地质聚合物 (GPs) 与传统材料相比,具有优越的机械性能和耐久性.
- 了解地质聚合物与现有混凝土之间的接口键对于维修应用至关重要.
研究的目的:
- 研究地质聚合物前体与混凝土基板在接口上的吸附行为和相互作用机制.
- 阐明控制混凝土修复用地质聚合物的粘附性质的因素.
主要方法:
- 先进的计算技术,包括量子力学计算和随机建模.
- 分析电子密度分布,反应性指数 (DFT),穆利肯电荷群和全球反应性描述器.
- 对地质聚合物寡合物的平衡配置和吸附能量在酸水合物表面的评估.
主要成果:
- 详细阐明酸寡合物的局部和全球反应机制.
- 在C-(A) -S-H(I) (100) 表面上吸附的地质聚合物寡合物的平衡低能配置的识别.
- 吸附能量的量化,提供有关键强度的见解.
结论:
- 该研究为分子层面的地质聚合物-混凝土接口提供了基本的理解.
- 这些发现凸显了地质聚合物作为混凝土结构的先进,耐用维修材料的潜力.
- 这项研究有助于优化地质聚合物配方,以提高修复应用中的附着性.
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