不同 Ca/Si 比率的无定形 C-S-H 结构特征的分子动力学研究

IF 3.5 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of the American Ceramic Society Pub Date : 2024-09-19 DOI:10.1111/jace.20134

Yancheng Li, Zhiheng Ding, Xingquan Wang, Xinyue Wang, Baoguo Han

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引用次数: 0

摘要

作为水泥的主要水化产物，水合硅酸钙（C-S-H）决定着水泥基材料的整体性能。CaO 与 SiO2 的摩尔比（Ca/Si 比）对 C-S-H 的结构和性能有很大影响。本研究借助 ReaxFF 力场分析了 Ca/Si 比（0.83-2.0）对无定形 C-S-H 结构形态演变、键长和键角、聚合过程和纳米多孔性的影响。结果表明，在低 Ca/Si 比时，反应后的 C-S-H 倾向于形成纤维网状形态，而在高 Ca/Si 比时，硅酸盐链容易聚集，形成致密的粒状卵形结构。同时，Ca/Si 比对键长和键角没有影响。此外，Ca2+ 离子会在水化过程中打断硅酸盐链，导致硅酸盐链的平均长度随着 Ca/Si 比的增加而减少。当 Ca/Si 比从 0.83 增加到 2.0 时，C-S-H 的孔隙率从 59.3% 下降到 54.3%。从这些发现中可以推断出，Ca/Si 比的增加会降低水泥基材料的抗压强度，但会提高其耐久性。

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Molecular dynamics study on structural characteristics of amorphous C-S-H with different Ca/Si ratios

As the major hydration product of cement, hydrated calcium silicate (C-S-H) governs the overall performance of cement-based materials. The molar ratio of CaO to SiO₂ (Ca/Si ratio) significantly affects the structure and properties of C-S-H. This study analyzed the effect of Ca/Si ratios (0.83–2.0) on the structural morphology evolution, bond lengths and angles, polymerization process, and nanoporosity of amorphous C-S-H, with the help of the ReaxFF force field. The results showed that the reacted C-S-H tend to form a fibrous network-like morphology at low Ca/Si ratios, while the silicate chains are prone to accumulating at high Ca/Si ratios, forming a dense granular ovoid structure. Meanwhile, the Ca/Si ratio has no effect on the bond lengths and angles. In addition, the Ca²⁺ ions can interrupt the silicate chains during hydration, which leads to a decrease in the average silicate chain length with increasing Ca/Si ratio. The porosity of C-S-H decreases from 59.3% to 54.3% when the Ca/Si ratio increases from 0.83 to 2.0. It can be deduced from these findings that the increase in the Ca/Si ratio decreases the compressive strength of cement-based materials but increases their durability.

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来源期刊

Journal of the American Ceramic Society 工程技术-材料科学：硅酸盐

CiteScore

7.50

自引率

7.70%

发文量

590

审稿时长

2.1 months

期刊介绍： The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials. Papers on fundamental ceramic and glass science are welcome including those in the following areas: Enabling materials for grand challenges[...] Materials design, selection, synthesis and processing methods[...] Characterization of compositions, structures, defects, and properties along with new methods [...] Mechanisms, Theory, Modeling, and Simulation[...] JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.