Molecular Dynamics Simulation of Mechanical Properties of C-S-H at Varied Temperatures

NING Wenyu

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Molecular Dynamics Simulation of Mechanical Properties of C-S-H at Varied Temperatures

更新时间：2026-01-04

- Molecular Dynamics Simulation of Mechanical Properties of C-S-H at Varied Temperatures
- Vol. 43, Issue 2, Pages: 366-372(2023)
- 作者机构：
  
  武汉理工大学土木工程与建筑学院,湖北,武汉,430000
- 作者简介：
- 基金信息：
- DOI：
  CLC： TU525
- Published：2023
- 稿件说明：
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宁文雨,余泽川,刘斌.不同温度水化硅酸钙力学性能的分子动力学模拟∗[J].防灾减灾工程学报,2023,43(2):366-372
DOI：

宁文雨,余泽川,刘斌.不同温度水化硅酸钙力学性能的分子动力学模拟∗[J].防灾减灾工程学报,2023,43(2):366-372 DOI：

摘要

为研究水泥材料中的主要组成成分—水化硅酸钙，采用基于 Tobermorite 模型的建模方法，构造了钙硅比为 1.67、密度为 2.4 g/cm3 的水化硅酸钙(C-S-H)分子模型，使用分子动力学模拟方法获得水化硅酸钙在不同温度下的拉伸和压缩的力学性能。重点比较分析 C-S-H 在不同温度下的拉伸和压缩应力—应变曲线、峰值应力、杨氏模量。结果表明：随着温度的升高，C-S-H 拉伸和压缩时的峰值应力以及杨氏模量都显著下降；C-S-H 压缩时的峰值应力明显大于拉伸时的峰值应力；随着温度的升高，水化硅酸钙 Z 方向的拉伸破环形式由塑性破坏转变为脆性破坏。

Abstract

In order to study the mechanical characteristics of calcium silicate hydrate (C-S-H)， the main component of cement materials， a molecular model with a calcium-to-silicon ratio of 1.67 and a density of 2.4 g/cm3 was constructed based on the Tobermorite model. Then， mechanical properties of C-S-H under compression and tension at varied temperatures were studied by molecular dynamics simulation. Stress-strain relationships， peak stress and Young's modulus of C-S-H at varied tempera-tures were obtained. Results of molecular dynamics simulation show that： peak stress and Young's modulus of C-S-H in both tensile and compressive tests decrease significantly with the increase of tem-perature； peak stress of C-S-H in compression is significantly greater than that in tension； tensile frac-ture pattern of C-S-H in Z-direction changes from plastic failure to brittle failure with the increase of temperature.

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