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Journal of Nanomaterials
Volume 2015, Article ID 380348, 6 pages
Research Article

Carboxylated Capped Carbon Nanotubes Interacting with Nimesulide Molecules: Applied Electric Fields Effects

1Universidade Federal da Fronteira Sul (UFFS), Campus Laranjeiras do Sul, 85301-970 Laranjeiras do Sul, PR, Brazil
2Pós-Graduação em Nanociências, Centro Universitário Franciscano (UNIFRA), 97010-032 Santa Maria, RS, Brazil

Received 20 August 2015; Accepted 2 November 2015

Academic Editor: Yuan Chen

Copyright © 2015 Vivian Machado de Menezes et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Interactions of carboxylated capped carbon nanotubes with nimesulide molecules under electric fields were investigated by ab initio simulations. Repulsive forces between the nimesulide molecules and the carboxyl group of the carbon nanotubes, except for the nimesulide radical configuration, were observed. To keep the original molecule in the pristine form, electric fields with different intensities were applied, where changes in the behavior of the interactions between the molecules were noticed. It was shown that the intensity of the interaction between the nimesulide and the hydrophilic carboxylated capped carbon nanotube can be modulated by the action of the external electric fields making promising systems for drug delivery applications.