Investigating the Role of Smart Polymers with Hydrophobic and Hydrophilic Components and Molecular Dynamics in Transporting Liquids in Nano Channels

Transport of ions across nano-channels is essential for the performance of porous materials. Here, a new smart polymer with hydrophobic and hydrophilic components is designed by molecular dynamics to regulate the capillary infiltration process in cement-based materials, which determines the overall durability. The polymer structure has carboxyl groups at one end, which are adsorbed due to high polarity, as well as several alkyl groups. The polymer chain acts as a one-way gate, which is open (placed on the surface of the matrix) when the nanopore is anhydrous. However, it can be rapidly bound (standing, perpendicular to the matrix) using hydrophobic groups to maximize the transfer inhibition effect when interacting with progressive fluids. In addition, a liquid transfer inhibitor is made based on the above mechanisms and added to concrete mixes. The experimental results after the incorporation of this inhibitor show the amount of water absorption and the ionic migration rate of concrete experiences a significant decrease, which indicates a significant increase in the durability of the samples. Also, the surface interactions interpreted here may open a new window on the understanding of smart polymers and their application in different matrices.

Keywords:

Smart polymer , Molecular dynamics , Nano-channel , Ion transport , Durability of concrete