Molecular dynamic simulation of structural and mechanical properties of cement hydrates: from natural minerals to amorphous phases

Abstract

This paper explores the structural and mechanical properties of calcium–silicate–hydrate (C–S–H) structurally related minerals by the molecular simulation method. Besides radial distribution function, the Poisson’s ratio ν, the Young’s modulus E, bulk modulus K and shear modulus G for tobermorite 9 Å, tobermorite 11 Å, tobermorite 14 Å and jennite are also calculated respectively. Our simulations indicate that the systems after annealing process tend to be amorphous phases from a structural viewpoint. The mechanical values obtained by us are compared with existing experimental values to determine the chosen simulation conditions properly. This work is designed to give another way to study the complicated structure of cement hydrates from a molecular scale.

Keywords:

• Molecular dynamic simulation
• Mechanical properties
• C–S–H
• Amorphous phase

This work has been financially supported by the National Fundamental Scientific Research Project (China), relevant to ‘Basic Research in Environmentally Friendly Concrete’ (grant no. 2009CB623201).