关于烟对聚碳酸盐超塑性剂和混凝土中的离子之间的分子间相互作用的影响的原子洞察力
Berik Rakhimbayev1, Bulat Mukashev1, Parasat Kusherova1
1Institute of Physics and Technology, Satbayev University, Almaty 050013, Kazakhstan.
Nanomaterials (Basel, Switzerland)
|July 13, 2024
概括
离子与水泥中的聚碳酸超塑性剂 (PCE) 相互作用,以为基础的PCE具有更好的吸附性. 烟增强了这种相互作用,对于先进的混凝土添加剂至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学计算化学
背景情况:
- 聚碳酸盐是混凝土中的关键化学添加剂.
- 了解它们与离子的相互作用对于混凝土的性能至关重要.
- 烟是影响水泥化学的常见添加剂.
研究的目的:
- 为了研究离子与聚碳酸超塑性化剂 (PCE) 的相互作用.
- 探索二氧化烟雾在这些相互作用中的作用.
- 为开发改进的化学添加剂提供见解.
主要方法:
- 经典的全原子分子动力学 (MD) 模拟.
- 密度函数理论 (DFT) 的计算.
- 研究了水泥孔溶液与二氧化烟雾的相互作用.
主要成果:
- 离子与PCE的碳酸盐组中的氧原子相互作用.
- 基于埃斯特的PCE细分体与基于以太的细分体相比,与离子具有更强的吸附性.
- 二氧化 (二氧化烟雾) 的存在增强了PCE段对离子的吸附.
结论:
- 离子-PCE相互作用主要是通过碳酸盐组.
- 以埃斯特为基础的PCE提供了卓越的吸附潜力.
- 烟的加入积极影响PCE吸附,有利于添加剂的发展.
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