A molecular dynamics study on the structure characteristic of calcium silicate hydrate (C-S-H) gels

Abstract

In this paper, we study the structure characteristic of calcium silicate hydrate (C-S-H) gels by using molecular dynamic simulation. We mainly focus on two types of calcium silicate hydrate (C-S-H) gels, namely, C-S-H(I) and C-S-H(II). Our simulations indicate that, in accordance with experiments, two types of C-S-H gels both present the structural characteristics of short-range ordered but long-range disordered. Furthermore, by an analysis of the simulation results as radial distribution function (RDF), mean square displacement (MSD) and diffusion coefficient (DC), we can find the change of Ca/Si ratio affects the structure and atom position of C-S-H gels. © 2011 Springer-Verlag.