Role of electrostatic potential energy in carbon nanotube augmented cement paste matrix

Abstract

The empirical data in conjunction with the quantum mechanical calculations show that the strength enhancement in the cement-carbon nanotubes (CNTs) composites is the courtesy of electrostatic potential energy. This is contrary to the general belief that the CNTs form bridges between the adjacent grains to slow down the breaking process. The yield point for the cement paste is improved up to 25% when prepared with 0.2 % by weight of various types of CNTs. A significant strength enhancement is observed with carboxyl functionalized (COOH) CNTs compared to other types. Further, an increase in the concentration of CNTs up to 0.4 wt% has a negative effect on the strength of the matrix. The electrostatic potential energy is mapped by using density functional theory (DFT) with {\omega}B97X-D functional. At lower concentration of CNTs, ion-dipole interaction in the cement paste and the CNTs creates a very strong long range intermolecular force. Due to the increased entropy resulting from the exothermic hydration process, these forces augment the strength of the cement paste.