ADVANCES IN THE MOLECULAR SIMULATION OF MICROPHASE FORMERS

This chapter details the different experimental microphase formers and provides a minimal theoretical framework to present the simulation challenges associated with studying model microphase formers. Block copolymers are by far the most studied microphase formers. The chapter focuses on the phenomenological field theory description of the universality of the microphase formation and of the nature of the order-disorder transition. The chapter describes molecular simulation methods that have been specifically designed to achieve equilibrium in the periodic microphase regime. It details the thermodynamic framework and a free energy integration simulation method, followed by a concrete introduction to the ghost particle/cluster switching method. The chapter discusses several classical Monte Carlo algorithms to enhance the efficiency of simulating disordered microphases. It presents three models for which quantitative results have been obtained: a one-dimensional, a lattice, and an off-lattice microphase former. Fine-tuning colloidal suspensions to allow the formation of periodic microphases thus remains an open experimental problem.

Duke Scholars

Author Patrick Charbonneau Chemistry