Comparative Study on Molecular Dynamics Simulation Methods of Mechanical Properties of Tricalcium Silicate and Dicalcium Silicate. Issue 1 (February 2020)

• Record Type: Journal Article
• Authors: Bu, Yuhuan; Du, Wenxiang
• Is Part Of: IOP conference series. Volume 772:Issue 1(2020)
• Publication Date: 2020-02
• Subjects: Materials science -- Periodicals; 620.1105
• DOI: 10.1088/1757-899X/772/1/012099
• Languages: English
• ISSNs: 1757-8981

Abstract

Abstract: A comparative study on the mechanical properties of tricalcium silicate (C3 S) and dicalcium silicate (C2 S) under different force fields and different sizes by molecular dynamics method. The C3 S and C2 S single crystal and supercell molecular model were established respectively. The molecular dynamics simulation was carried out under the three force fields of COMPASS, COMPASS II and Universal to obtain the mechanical properties of the nanostructure. It is found that the COMPASS II force field is suitable for C3 S and C2 S mechanical simulation performance under the same size, which is closer to the literature value. Under the same force field, the large-size unit cell mechanical performance simulation is more stable and reliable than the small-size simulation result. Mechanical properties are one of the most important properties of cement stone. The hydration products of C3 S and C2 S are responsible for the mechanical strength of the cement stone. Therefore, studying the mechanical properties of C3 S and C2 S is of great significance for the development of cement materials.