材料科学
粘结长度
分子动力学
四面体
分子几何学
分子
复合材料
铝硅酸钠
微观结构
抗压强度
聚合物
硅酸铝
弯曲
产量(工程)
化学物理
结晶学
化学
计算化学
有机化学
催化作用
作者
Mengxiang Fang,Tongfang Wang,Tong Guo,Pan Shi,Biwang Jiang,Chao Wang,Yongming Tu,Gabriel Sas,Lennart Elfgren
标识
DOI:10.1016/j.clay.2024.107257
摘要
Geopolymer concrete offers superior mechanical properties and microstructure, yet micro-level compressive properties and structural evolutions remain insufficiently understood. This study employed molecular dynamics to simulate the uniaxial compressions of the sodium aluminosilicate hydrate (N-A-S-H) under UCZ, BCZ, and TCZ (z-axial compressions with zero, one, and two dimensions restrictions, respectively) conditions at 263 K, 300 K, and 800 K. The results provided valuable insights linking mechanical behavior with structural properties. Stress fluctuations in the yield stage were attributed to the continuous formation and fracture of Al-O-H bonds during micro-molecule processes. In the later compression stages, the rapid increase in Si-O-H groups suggested that water molecules equally attacked Al and Si tetrahedra due to limited voids. Under UCZ and BCZ conditions, slight bond contraction occurred, with the main structural resistance arising from bond angle bending within the skeleton. In contrast, TCZ experienced notable changes in both bond lengths and bond angles due to bilateral displacement constraints. The evolutionary molecular processes exhibited insensitive response to the temperature, especially under TCZ conditions. Additionally, varying trends were observed in different bond-angle styles (e.g., within or inside tetrahedra), providing a crucial insight for the design of N-A-S-H to determine optimal components.
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