COMPUTER SIMULATION OF AMINO ACID SORPTION ON CARBON NANOTUBES
L. S. Nechaeva, E. V. Butyrskaya, S. A. Zapryagaev
Voronezh State University, Voronezh, Russia
Keywords: углеродная нанотрубка, глицин, аланин, фенилаланин, компьютерное моделирование, энергия адсорбции, carbon nanotube, glycine, alanine, phenylalanine, computer simulation, adsorption energy
Abstract
A computer simulation of complexes of (6,6) open carbon nanotubes (CNTs) with neutral molecules, zwitterions and glycine, alanine, and phenylalanine amino acid anions is performed. In starting structures amino acids are arranged in three types: on the external side face, the open end, and inside CNT. The structure is optimized within the density functional theory with regard to the GD3 dispersion correction with and without taking into account solvation effects. It is found that the greatest CNT-amino acid interaction occurs in the neutral aqueous medium at dissociative chemisorption of the zwitterion (adsorption energy 80-90 kcal/mol) and in the basic medium at anion chemisorption (energy ~48-50 kcal/mol) on the open CNT end.
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