Solvation of alanine and histidine functionalized carbon nanotubes in aqueous media: A Monte Carlo simulation study

In this research, the effect of adsorption of two amino acids on the solvation of carbon nanotubes is investigated. The complexes of β-Alanine and Histidine with armchair single wall carbon nanotube are studied by density functional theory. Then, the outcomes of Monte Carlo simulations of these nanotubes immersed in water to look at the effects of nanotube type on the solvation in water are reported. It is found that the binding energy of the interaction of β-Alanine with nanotube is larger than Histidine. The results of computer simulation in aqueous solution indicate that amino acid functionalization increases the intermolecular interactions of carbon nanotube and water. Computed solvation free energies are in this order: CNTAlanine > CNTHistidine > pure CNT.