Molecular dynamics simulation of the interfacial bonding properties between graphene oxide and calcium silicate hydrate

摘要

This paper investigates interfacial characteristics between graphene oxide (GO) and calcium silicate hydrate (C-S-H) composite using molecular dynamics simulations. Effects of functional group types (carboxyl and hydroxyl functional groups) and water content on the interfacial bonding strength were studied. Simulation results reveal that the interfacial bonding strength between GO and C-S-H is enhanced significantly than that of between pristine graphene sheet (GN) and C-S-H, which ascribes to the stability of chemical bond connection and mechanical interlocking. The interfacial bonding strength decreases with the decrease of water content, which indicates that invaded water could weaken the GO and C-S-H adhesion. (C) 2020 Elsevier Ltd. All rights reserved.