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Stress relaxation properties of calcium silicate hydrate: a molecular dynamics study
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Zhicheng GENG, Shengwen TANG, Yang WANG, Hubao A, Zhen HE, Kai WU, Lei WANG. Stress relaxation properties of calcium silicate hydrate: a molecular dynamics study[J]. Journal of Zhejiang University Science A, 2024, 25(2): 97-115.
@article{title="Stress relaxation properties of calcium silicate hydrate: a molecular dynamics study",
author="Zhicheng GENG, Shengwen TANG, Yang WANG, Hubao A, Zhen HE, Kai WU, Lei WANG",
journal="Journal of Zhejiang University Science A",
volume="25",
number="2",
pages="97-115",
year="2024",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.A2300476"
}
%0 Journal Article
%T Stress relaxation properties of calcium silicate hydrate: a molecular dynamics study
%A Zhicheng GENG
%A Shengwen TANG
%A Yang WANG
%A Hubao A
%A Zhen HE
%A Kai WU
%A Lei WANG
%J Journal of Zhejiang University SCIENCE A
%V 25
%N 2
%P 97-115
%@ 1673-565X
%D 2024
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A2300476
TY - JOUR
T1 - Stress relaxation properties of calcium silicate hydrate: a molecular dynamics study
A1 - Zhicheng GENG
A1 - Shengwen TANG
A1 - Yang WANG
A1 - Hubao A
A1 - Zhen HE
A1 - Kai WU
A1 - Lei WANG
J0 - Journal of Zhejiang University Science A
VL - 25
IS - 2
SP - 97
EP - 115
%@ 1673-565X
Y1 - 2024
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A2300476
Abstract: The time-dependent viscoelastic response of cement-based materials to applied deformation is far from fully understood at the atomic level. calcium silicate hydrate (C-S-H), the main hydration product of Portland cement, is responsible for the viscoelastic mechanism of cement-based materials. In this study, a molecular model of C-S-H was developed to explain the stress relaxation characteristics of C-S-H at different initial deformation states, ca/Si ratios, temperatures, and water contents, which cannot be accessed experimentally. The stress relaxation of C-S-H occurs regardless of whether it is subjected to initial shear, tensile, or compressive deformation, and shows a heterogeneous characteristic. Water plays a crucial role in the stress relaxation process. A large ca/Si ratio and high temperature reduce the cohesion between the calcium-silicate layer and the interlayer region, and the viscosity of the interlayer region, thereby accelerating the stress relaxation of C-S-H. The effect of the hydrogen bond network and the morphology of C-S-H on the evolution of the stress relaxation characteristics of C-S-H at different water contents was elucidated by nonaffine mean squared displacement. Our results shed light on the stress relaxation characteristics of C-S-H from a microscopic perspective, bridging the gap between the microscopic phenomena and the underlying atomic-level mechanisms.
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