基于分子动力学的C-S-H凝胶性能研究进展

doi:10.11896/cldb.19120140

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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

Published: 12 March 2021

CLC number:	TU528.01
	TU528.1

Fund:Natural Science Foundation of Shandong Province (ZR2017BA011) and the Scientific Research Foundation of Shandong Agricultural University (130/72130).

About author:: Jinbo Yang received his Ph.D. degree of civil enginee-ring from Department of Civil Engineering, Tsinghua University in 2009. He is currently an associate professor in College of Water Conservancy and Civil Engineering, Shandong Agriculture University. He participates in the development of the durability and non-destructive testing technology of concrete materials, the hydration mechanism of cement-based materials, and the structure and performance of cement-based materials.
Hang Yin received his Ph.D. degree in hydraulic engineering from College of Water Resources and Architectural Engineering, Northwest A&F University in 2016. He is currently an associate professor in Shandong Agricultural University, working on computational mecha-nics and molecular simulations of low-dimensional materials at nanoscale.

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Cite this article:

YANG Jinbo,ZHAO Zhengyang,YIN Hang. Research Development on Molecular Dynamics of C-S-H Gels[J]. Materials Reports, 2021, 35(5): 5095-5101.

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

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