Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation

J Xu and X Chen and G Yang and XL Niu and FJ Chang and G Lacidogna, CONSTRUCTION AND BUILDING MATERIALS, 312, 125389 (2021).

DOI: 10.1016/j.conbuildmat.2021.125389

The research on the strength, deformation and failure process of materials should be implemented on the atomic scale to study the interaction between atoms. Molecular dynamics (MD) simulation is a way which uses computer systems and relies on Newton's classical mechanics to simulate the movement of molecular systems in order to achieve analysis of macroscopic properties. This thesis first briefly introduces the development history of MD simulation and its application in cement- based materials, and explains the basic concepts and analysis process in MD simulation. After that, the mechanical properties and interface interaction simulation of cement-based materials are described in detail, focusing on the various modeling methods, force field selection and research results, and then grasp the research progress of MD simulation of cement-based materials. Finally, the thesis makes a prospect to analyze the future direction of using MD simulation to study the cement materials and the interaction between the cement matrix with other materials (such as rubber).

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