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Updated: Jan 20, 2026
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Effect of Water on the Dynamic Tensile Mechanical Properties of Calcium Silicate Hydrate: Based on Molecular Dynamics
1College of Civil and Transportation Engineering, Hohai University, Nanjing 210098, China. hhzjk@hhu.edu.cn.
Abstract:
To study the effect of water on the dynamic mechanical properties of calcium silicate hydrate (C-S-H) at the atomic scale, the molecular dynamics simulations were performed in uniaxial tension with different strain rates for C-S-H with a degree of saturation from 0% to 100%. Our calculations demonstrate that the dynamic tensile mechanical properties of C-S-H decrease with increasing water content and increase with increasing strain rates. With an increase in the degree of saturation, the strain rate sensitivity of C-S-H tends to increase. According to Morse potential function, the tensile stress-strain relationship curves of C-S-H are decomposed and fitted, and the dynamic tensile constitutive relationship of C-S-H considering the effect of water content is proposed. This reveals the strain rate effect of the cementitious materials with different water content from molecular insights, and the dynamic constitutive relationship obtained in this paper is necessary to the modelling of cementitious materials at the meso-scale.
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