Mechanism of Sorption Interaction between L-Alanine and Carbon Nanotubes

A complex consisting of a model carbon nanotube and L-alanine located on its outer side surface, inside it, and at its end is simulated by quantum-chemical means using density functional theory, including dispersion corrections. The mechanism of interaction between amino acids and nanotubes is analyzed, and the energies of the van der Waals interactions in the sorbent–sorbate are assessed. Adsorption isotherms of L‑alanine on MKN-MWCNT-P5000 multi-walled carbon nanotubes (Canada) from aqueous solution are constructed and explained.