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Micelle formation by a Short Chain Cationic Surfactant

The formation of micelles by surfactants was followed by molecular dynamics calculations performed with MedeA-LAMMPS and using the PCFF+ forcefield. An initial model with a random distribution of C9TAC surfactant molecules was built using the MedeA®building capabilities, such as the Molecular Builder and the Amorphous Materials Builder. Results are in agreement with previous simulation studies and available experimental data.

Distribution of C9TAC cations (the water molecules and the chloride counterions are not displayed for clarity) (a) Initial random distribution generated by the MedeA Amorphous Materials Builder (b) after 100 ps NPT-MD (c) after500 ps NPT-MD (d) after 3600 ps NPT-MD.