Reactive molecular simulation on the calcium silicate hydrates/polyethylene glycol composites

Calcium silicate hydrates (C-S-H) may potentially exhibit extraordinary performance when modified by polymers, in which way the properties of cement-based materials can be improved from the genetic level. In this molecular dynamics simulation of the interaction between C-S-H and polyethylene glycol, apart from the H bond network connection in the interface, another chemical adsorption was observed. Calcium of C-S-H broke the C-O bond of PEG and formed a new Ca-C connection, which created a stronger link between the organic and inorganic phases. (C) 2017 Elsevier B.V. All rights reserved.