基于分子动力学的C-S-H凝胶性能研究进展

doi:10.11896/cldb.19120140

材料导报

2021, Vol. 35

Issue (5): 5095-5101 https://doi.org/10.11896/cldb.19120140

无机非金属及其复合材料

基于分子动力学的C-S-H凝胶性能研究进展

杨进波, 赵钲洋, 尹航

山东农业大学水利土木工程学院,泰安 271018

Research Development on Molecular Dynamics of C-S-H Gels

YANG Jinbo, ZHAO Zhengyang, YIN Hang

School of Water Conservancy and Civil Engineering, Shandong Agricultural University, Tai’an 271018, China

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摘要分子动力学是水泥基材料原子级尺度研究的基本方法之一,在混凝土的精细化设计中具有重要应用。C-S-H凝胶是水泥的主要水化产物,决定硬化水泥基材料的宏观性能。本文详细阐述了C-S-H凝胶分子结构模型和分子动力学力场的常见类别(这是决定模拟准确性的关键因素),探讨了C-S-H凝胶分子动力学模型与宏观性能的关系,总结应用分子动力学研究C-S-H凝胶的相关研究进展。本文对在工程应用中提升水泥基材料物理化学性能具有指导意义。

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	杨进波
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关键词: 分子动力学 C-S-H凝胶分子模型分子力场力学性质

Abstract: Molecular dynamics simulation is one of the essential methods at atomic scale in studying cement-based materials, which plays an important role in the precise design of concrete. C-S-H gel is the main hydration product of cement, which determines the macroscopic properties of hardened cement-based materials. In this paper, the molecular structure model of C-S-H gel and the molecular dynamics force field were described in detail, which is the critical factor to determine the accuracy of simulation. The relationship between the molecular dynamics model of C-S-H gel and its macroscopic properties were discussed. The advances in molecular dynamics of C-S-H gel were reviewed. It is of instructional significance to improve the physical and chemical properties of cement-based materials in engineering applications.

Key words: molecular dynamics C-S-H gel molecular model molecular force field mechanical properties

出版日期: 2021-03-10 发布日期: 2021-03-12

ZTFLH:	TU528.01
	TU528.1

基金资助: 山东省自然科学基金 (ZR2017BA011);山东农业大学科研启动基金 (130/72130)

通讯作者: yinh@sdau.edu.cn

作者简介: 杨进波,山东农业大学水利土木工程学院,副教授。2009年1月毕业于清华大学土木工程系,土木工程专业博士。主要从事混凝土材料耐久性与无损检测技术、水泥基材料水化机理、水泥基材料结构与性能的研究。
尹航,山东农业大学水利土木工程学院,副教授。2016年6月毕业于西北农林科技大学水利与建筑工程学院,水利水电工程专业博士。主要从事低维材料的纳米尺度力学计算与分子模拟研究。

引用本文:

杨进波, 赵钲洋, 尹航. 基于分子动力学的C-S-H凝胶性能研究进展[J]. 材料导报, 2021, 35(5): 5095-5101.
YANG Jinbo, ZHAO Zhengyang, YIN Hang. Research Development on Molecular Dynamics of C-S-H Gels. Materials Reports, 2021, 35(5): 5095-5101.

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http://www.mater-rep.com/CN/10.11896/cldb.19120140 或 http://www.mater-rep.com/CN/Y2021/V35/I5/5095

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