Prediction of striped cylindrical micelles (SCMs) formed by dodecyl-β-d-maltoside (DDM) surfactants

Abstract

Using fully atomistic and coarse-grained (CG) molecular dynamics (MD) simulations, we report, for the first time, the self-assembly of initially randomly dispersed dodecyl-β-D-maltoside (DDM) surfactants into a striped cylindrical micelle (SCM) with lamellae of surfactant heads and tails alternating along the cylindrical axis, with both heads and tails in contact with the water. By changing the interaction strength of the head group with water relative to itself, we find that such micelles are most likely for head groups with marginal solubility in the water solvent. Unlike the surfactants in a regular cylindrical micelle, whose tails are in the fluid micelle interior, the diffusion of DDM surfactants along the micelle body is blocked by the lamellar patterning. As a consequence, branches cannot slide along the micelle body and surfactant molecules cannot exchange between the micelle body and the branch, which should have a significant impact on the rheological properties of these micelles.