Dynamics of the Formation of Micellar Gels: Molecular Dynamics Simulations

Z. Wang, E.E. Dormidontova
University of Connecticut, US

Keywords: micelle gel, simulation, donor-acceptor, self-assembly, rheology


Designing novel intelligent gels is vital to the development of advanced smart materials. In this study we investigated the formation of micellar gels using molecular dynamics simulations. In solution linear diblock copolymers are able self-assemble into spherical micelles. When their termini are modified with appropriate donor/acceptor groups, the micelles will crosslink together to form a network structure. The complex structure of such networks results in rich viscoelastic and mechanical properties. We investigate by means of molecular dynamics simulations the formation of such dynamic networks and examine their equilibrium structure at the nanoscale. We also study their rheological properties such as mechanical response and changes in molecular structure upon stretching or when shearing is applied. The internal competition between the self-assembly process and molecular binding/crosslinking effect enable very complex mechanical responses in this class of materials which can be tuned by varying the strength of binding and solubility of the copolymer components. Our study contributes to the understanding of the properties of such responsive materials and can be helpful in guiding experimental research aimed at extending the potential applications of these materials in different biomedical and nanotechnological areas.