Studying the Structure of Sodium Lauryl Ether Sulfate Solutions Using Dissipative Particle Dynamics.

Sodium lauryl ether sulfate (SLES) is a common anionic surfactant used in a large number of personal care products. Commercial products typically contain a distribution in the number of ethoxy groups; despite this, there is limited existing work studying the effect of the ethoxy groups on the phase formation and structure. This is particularly important for the effect the structure has on the viscosity, an important consideration for commercial products. Dissipative particle dynamics is used to simulate the full phase diagram of SLES in water, including both micellar and lyotropic liquid crystal phases. Phase transitions occur at locations which are in good agreement with experimental data, and we find that these boundaries can shift as a result of varying the number of ethoxy groups. Varying the ethoxy groups has a significant effect on the micellar shape and crystalline spacing, with a reduction leading to more nonspherical micelles and decreased periodic spacing of the hexagonal and lamellar phases. Finally, while typical commercial products contain a distribution of ethoxy groups, computational work tends to focus on simulations containing a single chain length. We show that it is valid to use monodisperse simulations to infer behavior about solutions with a polydisperse chain length, based on its mean molecular length.