Molecular dynamics simulation study on dynamic mechanical properties of C-S-H with diverse Ca/Si ratios

材料科学 分子动力学 应变率 拉伤 极限抗拉强度 复合材料 水合硅酸钙 分析化学(期刊) 热力学 计算化学 冶金 有机化学 化学 医学 物理 水泥 内科学
作者
Huite Wu,Jianwen Pan,Jinting Wang
出处
期刊:Materials today communications [Elsevier]
卷期号:31: 103755-103755 被引量:16
标识
DOI:10.1016/j.mtcomm.2022.103755
摘要

Ca/Si ratios and strain rates significantly affect the properties of calcium silicate hydrate (C-S-H), which dominates the mechanical characteristics of concrete composites. Consequently, it is necessary to reveal the influence of Ca/Si ratios and strain rates on the mechanical characteristics of C-S-H. In this paper, considering the scope of the Ca/Si ratio of C-S-H, model constructions with diverse Ca/Si ratios (Ca/Si = 1.24, 1.41, 1.64, 1.80) were performed. Various strain rates with values of 0.1 ps−1, 0.01 ps−1, and 0.001 ps−1 in the x, y and z directions were designed in uniaxial tensile tests by molecular dynamics simulations. The simulations demonstrate that the Young`s moduli and peak stresses of C-S-H increase with rising strain rates and decrease resulting from the increasing Ca/Si ratios. This research uncovers the influence of diverse Ca/Si ratios and various strain rates on C-S-H from molecular insight. This research improves the understanding of the influence mechanism of Ca/Si ratio and strain rate on the mechanical properties of C-S-H.
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