Increased dispersion and solubility of carbon nanotubes noncovalently modified by the polysaccharide biopolymer, chitosan: MD simulations

► Models of increase in dispersion and solubility of chitosan-wrapped SWCNTs. ► MD simulations with three different chitosan concentrations were performed. ► Pristine CNT aggregates due to tube-tube hydrophobic and vdW interactions. ► At low concentration, chitosan on one tube bridges another to aggregate. ► Charge-charge repulsion leads to well dispersion of wrapped CNTs in solution.