THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE

Determining the morphological distribution of hydrogen atoms in calcium silicate hydrate phase (C-S-H) is of great concern but challenging. In this work, based on the stoichiometric composition of (CaO)1.7(SiO2)(H2O)1.8, a series of amorphous Ca1.7•Si•(O)3.7-x•(OH)2x•(H2O)1.8-x models are constructed using Monte Carlo method, where x represents the molar number of dissociated H2O molecules (x∈0~1.8). A molecular dynamics simulation has been performed with the ClayFF force field. The analysis of Qn, radial distribution function (RDF), coordinate number (CN), mean chain length (MCL), m...