Molecular dynamics (MD) in all-atom statistical mechanics simulations of trimeric and tetrameric anionic benzoxazine surfactants are investigated using the Optimized Potentials for Liquid Simulations (all-atom) force fields (OPLS-AA). Simulations are employed to gain a molecular-level understanding ofthe self-assembly of amphiphilic trimeric, 3HBA-2oca- Na+, and tetrameric, 4HBA-3oca- Na+, particularly the morphology and dynamics of the aggregates. We report 7 ns simulations of 3HBA-2oca- Na+ in aqueous media showing the formation of a complete micelle from the initial random placement. The 4HBA-3oca- Na+ shows complete micellization after 5 ns simulation. Simulation results reveal that the electrostatic and hydrophobic interactions play an important role in the formation of micellar complex. The radial distribution functions (RDF) and the effects of electrostatic interactions between the head groups are investigated.

Molecular dynamics simulations of trimeric and tetrameric benzoxazine anionic surfactants

246th National Meeting (2013)

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