Study of dispersion of boron nitride nanotubes by triton X-100 surfactant using molecular dynamics simulations

In this study, the dispersion of aggregated boron nitride nanotubes (BNNTs) in aqueous triton X-100 surfactant solution is studied using molecular dynamic simulation. The results indicate that how in the presence of the surfactant, a space between two BNNTs is created, which leads to the dispersion of the BNNTs. The radial distribution functions (RDFs) of the atoms of BNNTs and hydrophilic and hydrophobic segments of the surfactant respect to atoms of water molecules show that in the presence of the surfactant, a layer of water molecules is located in the neighborhood of the BNNTs and then hydrophobic and hydrophilic segments of the surfactant reside at more distances of the BNNTs. In the absence of the surfactant, the hydrogen bond between nitrogen atom of the BNNT and hydrogen atom of water molecules is established and the distance between water molecules and the BNNTs is decreased with increase of the surfactant concentration. The obtained results for the surfactant radius of gyration and the interfacial angle between two BNNTs reveal more information about the arrangement of the surfactants around the BNNTs in the presence and in the absence of water molecules.