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Explaining Fullerene Dispersion by using Micellar Solutions
Author(s) -
Dallavalle Marco,
Leonzio Marco,
Calvaresi Matteo,
Zerbetto Francesco
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402282
Subject(s) - micelle , fullerene , pulmonary surfactant , amphiphile , dispersion (optics) , colloid , chemical engineering , adsorption , hydrocarbon , chemistry , chemical physics , molecule , materials science , organic chemistry , aqueous solution , copolymer , optics , physics , polymer , engineering
An effective computational strategy to describe the dispersion of C 60 by surfactants is presented. The influence of parameters such as surfactant concentration and molecular length on the final morphology of the system is explored to explain the experimental results and to understand the incorporation of C 60 inside micelles. Both neutral and charged amphiphilic molecules are simulated. The long‐discussed problem of the location of fullerenes in micelles is addressed and C 60 is found in the hydrocarbon‐chain region of the micelles. If the available hydrophobic space increases, C 60 is localized in the inner part of the micellar core. Short, charged amphiphilic stabilizers are more efficient at dispersing fullerenes monomolecularly. Two different phases of C 60 are observed as the C 60 /surfactant ratio varies. In the first, aggregates of C 60 are entrapped inside the micelles, whereas, in the second, colloidal nanoC 60 is formed with surfactants adsorbed on the surface.