Open AccessComparative Study on Molecular Dynamics Simulation Methods of Mechanical Properties of Tricalcium Silicate and Dicalcium Silicate
Author(s) -
Yuhuan Bu,
Weijie Du
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/772/1/012099
Subject(s) - molecular dynamics , materials science , force field (fiction) , silicate , supercell , cement , composite material , compass , mechanical strength , crystal (programming language) , mineralogy , chemical engineering , chemistry , geology , physics , computational chemistry , engineering , computer science , thunderstorm , quantum mechanics , programming language , oceanography
A comparative study on the mechanical properties of tricalcium silicate (C 3 S) and dicalcium silicate (C 2 S) under different force fields and different sizes by molecular dynamics method. The C 3 S and C 2 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 C 3 S and C 2 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 C 3 S and C 2 S are responsible for the mechanical strength of the cement stone. Therefore, studying the mechanical properties of C 3 S and C 2 S is of great significance for the development of cement materials.