Self-Assembly of Cations in Aqueous Solutions of Multiheaded Cationic Surfactants: All Atom Molecular Dynamics Simulation Studies

A Sharma and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10943-10952 (2018).

DOI: 10.1021/acs.jpcd.8b08911

Self-assembly of multiheaded surfactants in aqueous solutions has been investigated using atomistic molecular dynamics simulations. The model multiheaded surfactants contain multiple head groups ranging from one to four for a single tail group. Increase in the number of charged head groups has substantial consequences in the aggregation properties of surfactants in their aqueous solutions. Polydisperse aggregates of surfactants are formed in the aqueous solution. The shape and size of the aggregates are dictated by the number of charged head groups present in the surfactant. Our simulations demonstrate that with the increase in the number of charged head groups on the surfactants, the aggregation number decreases, which corroborates previous experimental and theoretical studies. Though experimental studies on the surfactant with four head groups is yet to be performed, we have included the surfactant having four head groups in our studies and compared the results with previous coarse-grained computational study involving four head groups.

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