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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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分子动力学模拟Silane插入的CSH纳米结构的模拟

Fei Yang1, Yangyang Cui1, Anming She2

  • 1School of Architectural and Civil Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China.

Materials (Basel, Switzerland)
|January 11, 2024
PubMed
概括

分子动力学模拟显示,3-氨基三西兰 (3-APTES) 显著增强-酸盐-酸盐 (CSH) 的性能. 这种间隙通过改变其断裂过程来改善CSH的性,抗拉强度和微观结构.

关键词:
酸水合物酸水合物平均阿齐木斯转移的意思分子动力学模拟模拟拉伸性属性 拉伸性属性 拉伸性属性

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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
  • 纳米技术纳米技术

背景情况:

  • 酸水合物 (CSH) 是水泥材料中的关键粘合剂,但其固有的脆性限制了应用.
  • 提高CSH的机械性能,如性和抗拉强度,对于先进的建筑材料至关重要.

研究的目的:

  • 为了研究在CSH结构中的3-氨基) 三甲西兰 (3-APTES) 介质的硬化机制.
  • 量化3-APTES对CSH.的拉伸性能,性和微观结构的影响.
  • 探索不同的Ca/Si比对3-APTES间位和CSH特性的影响.

主要方法:

  • 用分子动力学 (MD) 模拟来建模CSH结构,特别是使用11 Å-tobermorite模型.
  • 该研究使用了CVFF力场和NVT系统在298K的恒温下.
  • 模拟的关键性质包括拉伸性能,性,吸附能量,平均定位位移和辐射分布函数.

主要成果:

  • 发现3-APTES间隙改变了CSH的断裂过程,从而提高了拉伸性能和性.
  • 3-APTES的存在增加了CSH破坏所需的能量,并改善了吸附能量.
  • 3-APTES在CSH结构中增加了原子密度,较高的Ca/Si比率促进了Ca-O键的形成和聚合.

结论:

  • 3-APTES有机化合物有效地提高了CSH的抗拉强度,性和吸附性能.
  • 3-APTES的间歇导致CSH显著的微观结构改善.
  • 这些发现表明3-APTES作为一种有前途的添加剂,可以提高基于CSH的材料的性能.