A MATLAB Program for Quantitative Simulation of Self-assembly of Polymer Blend Films with Nano-scaled Features

TL;DR

This paper introduces a MATLAB tool that simulates the self-assembly of polymer blend films at the nanoscale, incorporating various physical effects and enabling quantitative comparison with experiments.

Contribution

The work presents a novel MATLAB program that models polymer blend self-assembly using the Cahn-Hilliard equation with real-world parameter estimation.

Findings

Accurately simulates phase separation in polymer blends

Includes effects like substrate functionalization and solvent evaporation

Provides quantitative comparison with experimental data

Abstract

A MATLAB program has been developed for simulation of polymer blend self-assembly with nano-scaled features. The Cahn-Hilliard equation is implemented to calculate the free energy profile of the polymer blends. The Flory-Huggins type of energy is used to estimate the local free energy. The program is capable of quantitatively simulate the phase separation of polymer blends. The effects such as the substrate functionalization, solvent evaporation, and polymer materials properties are included in the program. The program can estimate the model parameters from the real experimental processing parameters and the material properties. The simulation results can be evaluated quantitatively and compared with the experimental results with analysis tools included in the program.