MesoDyn prediction of a pharmaceutical microemulsion self-assembly consistent with experimental measurements

Abstract

In this work, for the first time a coarse-grained model in a mesoscopic dynamic (MesoDyn) simulation for a pharmaceutical nonionic surfactant Brij97 was presented. By using this coarse-grained model, the morphology transition from oil in water (O/W) to a bicontinuous microemulsion formed in the Brij97/isopropanol/isoamyl acetate/H₂O quaternary system was predicted. Furthermore, the effect of emulsifier/isoamyl acetate mass ratio, Brij97/alcohol mass ratio and alcohol structure on the droplets size and kinetic formation process of the O/W microemulsion were studied. These MesoDyn predictions were consistent with experimental measurements. This makes it possible to further predict the formation mechanism of complex drug-loaded aggregates of Brij97 by using this coarse-grained model.