Hexagonal Boron Nitride and Graphene Oxide Reinforced Multifunctional Porous Cement Composites

A MD simulation of adsorption of crude oil molecules on the surfaces of cement with (bottom) and without (top) h-BN coating.

We are interested in fundamental undemanding and characterization of multifunctional cement composites filled with hexagonal boron nitride (h-BN) and graphite oxide (GO). These fillers provide superior mechanical strength and oil adsorption properties compared to composites devoid of fillers. The latter has become an important issue with a major environmental threat due to the occurrence of oil spills. Here, h-BN is used to mechanically reinforce the composites and adsorb the oil in an eco-friendly and efficient approach. Introduction of these fillers even at low filler weight fractions increases the compressive strength and toughness properties of pristine cement and of porous concrete significantly. We focus on Calcium-Silicate-Hydrate (C-S-H) phase as the key phase of concrete responsible for its strength and durability. In view of the layered structure of both BN and C-S-H, we explore BN sheets intercalated in the interlayer spaces of C-S-H and probe the mechanical response and surface adsorption properties of this bi-layer composite using DFT and MD simulations. Our computational results in conjunction with experiments show that such nano-engineered forms of cement based composites would enable developing novel forms of multifunctional structural materials with a range of environmental applications.