Coarse-grained molecular dynamics modelling of a magnetic polymersome

Abstract

A coarse-grained molecular dynamics framework is proposed to investigate the equilibrium structure and quasi-static deformational response of a magnetic polymersome, a hollow object whose magnetoactive part is its shell (membrane). In the developed scheme, the shell is modelled as a pair of two concentric interfaces, between which a layer of a linearly viscous fluid filled with magnetic nanoparticles is confined; the thickness of this layer slightly exceeds the nanoparticle diameter. The shell boundaries possess weak bending elasticity, very high surface tension and are impermeable for the nanoparticles. The nanoparticles bear permanent magnetic moments and are translationally and rotationally free inside the layer. The factors favoring the particle aggregation are the magneto-dipole coupling and Zeeman interaction with the external field; the impeding factors are thermal motion and steric restrictions imposed by the boundaries. The volume content of magnetic phase in the shell is sufficiently small (below 11 vol.%) to enable one to clearly observe structure patterns occurring in the basic state and under an applied magnetic field. As shown, both the particle concentration and the level of interparticle interaction strongly affect the extent and type of the aggregation that, in turn, causes overall deformation of the polymersome: stretching along the applied field and shrinking in the transverse plane. © 2018 by the authors. Licensee MDPI, Basel, Switzerland.