Monte Carlo Study of Patchy Nanostructures Self-Assembled from a Single Multiblock Chain

TL;DR

This study uses lattice Monte Carlo simulations to explore how multiblock copolymer chains self-assemble into patchy nanostructures, revealing phase behavior and structural differences influenced by chain stiffness and incompatibility.

Contribution

It introduces a lattice Monte Carlo approach to analyze self-assembly of multiblock copolymers, highlighting differences from off-lattice models due to chain stiffness effects.

Findings

Identified coil-globule transition temperature.

Constructed phase diagram of nanostructures.

Observed 3-cluster patches at low incompatibility, contrasting previous models.

Abstract

We present a lattice Monte Carlo simulation for a multiblock copolymer chain of length N=240 and microarchitecture $(10-10)_{12}$.The simulation was performed using the Monte Carlo method with the Metropolis algorithm. We measured average energy, heat capacity, the mean squared radius of gyration, and the histogram of cluster count distribution. Those quantities were investigated as a function of temperature and incompatibility between segments, quantified by parameter {\omega}. We determined the temperature of the coil-globule transition and constructed the phase diagram exhibiting a variety of patchy nanostructures. The presented results yield a qualitative agreement with those of the off-lattice Monte Carlo method reported earlier, with a significant exception for small incompatibilities,{\omega}, and low temperatures, where 3-cluster patchy nanostructures are observed in contrast to the 2-cluster structures observed for the off-lattice $(10-10)_{12}$ chain. We attribute this difference to a considerable stiffness of lattice chains in comparison to that of the off-lattice chains.