Monte Carlo simulation study of diblock copolymer self assembly

TL;DR

This paper introduces a simple mapping technique combined with Monte Carlo simulations to study the phase separation behavior of diblock copolymers in various environments, aiding experimental system analysis.

Contribution

It presents a novel, straightforward method to connect bead spring model parameters with experimental systems and applies it to simulate copolymer self-assembly.

Findings

Effective mapping of model parameters to experimental systems

Simulation of microphase separation in bulk and confined environments

Insights into copolymer behavior on patterned surfaces

Abstract

A technique is presented which maps the parameters of a bead spring model, using the Flory Huggins theory, to a specific experimental system. By keeping only necessary details, for the description of these systems, the mapping procedure turns into an estimation of a few characteristic parameters. An asset of this technique is that it is simple to apply and captures the behavior of block copolymer phase separation. In our study this mapping technique is utilized in conjunction with a Monte Carlo (MC) algorithm to perform simulations on block copolymer systems. The microphase separation is investigated in the bulk and under confinement, on unpatterned and patterned surfaces.