Hydration of cement is a complex phenomenon which leads to the formation of various phases (various hydrated and unhydrated products) in different length scales. The presence of various phases of hydration products at a particular time and its phase dependent behavior has posed a great challenge for the researchers to understand this complex material. Calcium-Silicate-Hydrate (C-S-H) is the primary binding agent in the hydrated cement. Improvement in the understanding of the nature of C-S-H would eventually result in better identification of the underlying mechanisms of concrete structures. Hence in this paper, an attempt has been made to understand the micro-structure and behavior of C-S-H using Molecular Dynamics (MD). Since the molecular structure of C-S-H is not well established, Tobermorite, which has a molecular structure similar to that of C-S-H is taken up for the study. Tobermorite with three different lattice spacing, 14Å, 11Å and 9Å, have been subjected to constant strain to understand its mechanical characteristics.

Keywords: Molecular dynamics, Mechanical response, C-S-H, Tobermorite.