Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate

Abstract

The atomistic structure of calcium-silicate-hydrate (C-S-H) has been studied by applying force field simulations and quantum mechanical methods. Large number of crystallographically equivalent structures were used to account for the disordered nature of C-S-H. An extensive set of periodic structures of C-S-H (with a variation of chemical composition) has been generated and optimised. Special attention has been paid to two crystallographic models for tobermorite, which are used for the construction of C-S-H models. Re-optimisation of atomic structures, initially optimised with ReaxFF force field, by quantum chemical methods (semiempirical and Density functional theory) have been performed. Although the main structural characteristics of C-S-H remain the same in all calculations, the balance between the amount of OH groups and water in the structure is different. The obtained structures (optimised with a different level of theory) are combined into an on-line database and can be used for a future simulation of C-S-H materials.