成核
分子动力学
合并(版本控制)
化学物理
材料科学
硅酸盐
水合硅酸钙
结晶
星团(航天器)
微观结构
结晶学
水泥
化学
计算化学
热力学
物理
计算机科学
有机化学
冶金
程序设计语言
情报检索
作者
Xabier M. Aretxabaleta,Jon López-Zorrilla,I. Etxebarria,Hegoi Manzano
标识
DOI:10.1038/s41467-023-43500-y
摘要
The Calcium Silicate Hydrate (C-S-H) nucleation is a crucial step during cement hydration and determines to a great extent the rheology, microstructure, and properties of the cement paste. Recent evidence indicates that the C-S-H nucleation involves at least two steps, yet the underlying atomic scale mechanism, the nature of the primary particles and their stability, or how they merge/aggregate to form larger structures is unknown. In this work, we use atomistic simulation methods, specifically DFT, evolutionary algorithms (EA), and Molecular Dynamics (MD), to investigate the structure and formation of C-S-H primary particles (PPs) from the ions in solution, and then discuss a possible formation pathway for the C-S-H nucleation. Our simulations indicate that even for small sizes the most stable clusters encode C-S-H structural motifs, and we identified a C4S4H2 cluster candidate to be the C-S-H basic building block. We suggest a formation path in which small clusters formed by silicate dimers merge into large elongated aggregates. Upon dehydration, the C-S-H basic building blocks can be formed within the aggregates, and eventually crystallize.
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