Carboxylate Capped Carbon Nano tubes Interacting with Nimesulide Molecules: Applied Electric Fields Effects

Interactions of carboxylate capped carbon nano tubes 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 nano tubes, 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 carboxylate capped carbon nano tube can be modulated by the action of the external electric fields making promising systems for drug delivery applications.