Molecular dynamics simulations of carbon nanotube dispersions in water: Effects of nanotube length, diameter, chirality and surfactant structures

► Molecular dynamics models were developed to predict carbon nanotube (CNT) dispersion in water. ► The models can predict the effective interactions between two carbon nanotubes in water. ► The effect of CNT length and diameter on CNT interactions in water was investigated. ► The effect of surfactant structure on CNT interactions was investigated. ► CNT surface energy causes the strong interactions between the CNTs in water.