Simulation Study of Process-Controlled Supramolecular Block Copolymer Phase Separation with Reversible Reaction Algorithm

Abstract

A supramolecular diblock copolymer formed by reversible bonds between the two blocks shows a rich microphase separation behavior and has great application potential in stimuli-responsive materials. We propose a novel method to describe supramolecular reactions in dissipative particle dynamics, which includes a reversible reaction to accurately reproduce the strength, saturation, and dynamic properties of the reversible bonds in the simulations. The thermodynamic properties and dynamic processes of the supramolecular diblock copolymer melts in both equilibrium and non-equilibrium states were studied using this method. The simulation results show that the method can faithfully characterize phase behaviors and dynamic properties of supramolecular diblock copolymer melts, especially in a non-equilibrium state, which provides a novel tool to unveil self-assembly mechanism and describe the properties of supramolecular block copolymers.