Computational simulation on steric hindrance between hydrophobic tails of lamellar matrix composed of acyl glutamate/stearyl alcohol/behenyl alcohol by molecular dynamics

Monosodium N-stearoyl-l-glutamate (MSSG), an amino acid surfactant, could associate with higher alcohols such as stearyl alcohol (SA) and behenyl alcohol (BA) and they were self-assembled into a lamella in an aqueous phase. When MSSG, SA and BA were assumed to associate each other in molar ratios of 1:1:1, 1:2:1, 1:1:2, 1:2:2 and 1:1:3, the packing parameter of each associate was calculated using molecular dynamics (MD). Among them, only 1:1:1 associate and 1:1:3 one exhibited packing parameters of around 1. According to the result of colloidal stability, however, the lamella composed of 1:1:3 associate was poorly stable while that of 1:1:1 associate was stable. In order to explain why the colloidal stability is not related to the packing parameter, the concept of steric compressibility was introduced. Steric compressibility is a measure of vertical steric hindrance occurred between hydrophobic tails of lamella. The value of steric compressibility, calculated by MD, of 1:1:1 and 1:1:3 associates were 4.7 and 8.2, respectively. That is, the vertical repulsion in the lamella of 1:1:3 associate might be greater than in the lamella of 1:1:1 associate. This would account for why the lamella of 1:1:3 associate is poorly stable even though the packing parameter is almost 1. Besides the condition that packing parameter is to be around 1, the steric compressibility of lamella should be as low as possible to achieve a stable lamella.