Molecular Dynamics Simulation on Calcium Silicate Hydrate Doped Organic Moleculess

Abstract

The interactions between organic molecules and calcium silicate hydrate were studied using molecular simulation techniques. Representative model of calcium silicate hydrate-Hamid model was selected as the initial structure of this simulation. Method of molecular mechanics (MM) and molecular dynamics (MD) were employed for simulation and calculation of C-S-H doped with styrene-acrylate, and the most stable conformation with lowest energy was obtained. Solubility parameters were calculated by analyzing the data of molecular trajectory combined with cohesive energy density (CED) of the structure. The results show that: doped calcium silicate hydrate have significant growth in the bulk modulus, compressibility and other mechanical performance parameters, compatibility of styrene-acrylate and calcium silicate hydrate is better, that is unanimous with test results. © Springer-Verlag Berlin Heidelberg 2011.