Simulations of a lattice model of two-headed linear amphiphiles: influence of amphiphile asymmetry

Using a 2D lattice model, we conduct Monte Carlo simulations of micellar aggregation of linear-chain amphiphiles having two solvophilic head groups. In the context of this simple model, we quantify how the amphiphile architecture influences the critical micelle concentration (CMC), with a particular focus on the role of the asymmetry of the amphiphile structure. Accordingly, we study all possible arrangements of the head groups along amphiphile chains of fixed length \(N=12\) and 16 molecular units. This set of idealized amphiphile architectures approximates many cases of symmetric and asymmetric gemini surfactants, double-headed surfactants and boloform surfactants. Consistent with earlier results, we find that the number of spacer units \(s\) separating the heads has a significant influence on the CMC, with the CMC increasing with \(s\) for \(s