The Optimal Design on the Molecular Structure of a Fluid Transport Inhibitor Applied to Reinforced Concrete Structures

Abstract

Inhibiting the penetration of water molecules and aggressive ions is of considerable significance in improving the durability of reinforced concrete structures. In this work, molecular dynamics­(MD) is employed to design a high-efficiency organic fluid transport inhibitor. MD results indicate that there is mutual complementation between the hydrophilic and hydrophobic functional groups in the chemical structure of this polymer. One end with the carboxyl groups can stably adsorb on the surface of the cementitious matrix due to the strong attraction from calcium ions. Simultaneously, the rest of the hydrophobic part of the polymer can stand up to maximize the repelling effect on the penetration of fluids. Furthermore, for high cost-effectiveness performance, the minimum number and the optimum position of the carboxyl groups of one polymer inhibitor have been determined. As the molecular structure contains two hydrophilic groups, only if located at the same end, the polymer chain can display the most preferable adsorption morphology.