Computer study of the solubilization of polymer chains in polyelectrolyte complex cores of polymeric nanoparticles in aqueous media

Abstract

The formation and structure of nanoparticles containing non-polar polymer chains solubilized in interpolyelectrolyte complex (IPC) cores and the partitioning of non-polar chains between bulk solvent and IPC cores were studied by coarse-grained computer simulations. The choice of the model system was inspired by experimental results published by van der Burgh et al. (Langmuir, 2004, 20, 1073–1084). The dissipative particle dynamics (DPD) simulations reproduced the structure and basic features of co-assembled nanoparticles described by experimentalists well at the semi-quantitative coarse-grained level and revealed new properties of co-assembled particles. The simulated co-assemblies were used as reference systems for the solubilization studies. Their results show that non-polar polymers (electrically neutral and compatible with core-forming chains) solubilize easily in IPC cores. They intermix with polyelectrolyte blocks in cores and do not hinder, but, on the contrary, they slightly promote the electrostatic co-assembly.