Calculation of the Micellar Structure of Polymer Surfactant Based on the Density Functional Theory

TL;DR

This paper uses density functional theory to simulate and analyze the micellar structures formed by amphiphilic block copolymer solutions, including micelles and vesicles, and compares the results with experimental phase diagrams.

Contribution

It applies a novel density functional theory approach to model micellar structures in block copolymer solutions, providing qualitative agreement with experimental phase diagrams.

Findings

Spherical and cylindrical micelles, vesicles formed in simulations

Phase diagram qualitatively matches experimental data

Simulation demonstrates the effectiveness of the density functional approach

Abstract

Amphiphilic block copolymer solutions form various micellar structures including micelles and vesicles. We applied the density functional theory for block copolymers which we have proposed to amphiphilic block copolymer systems. The 3 dimensional simulation for AB diblock copolymer solutions and AB diblock copolymer / A homopolymer blends has been done and it is shown that the spherical micelles, cylindrical micelles and spherical vesicles are formed. It is also shown that the phase diagram for AB diblock copolymer / A homopolymer blends qualitatively agrees with the phase diagram obtained by the experiment.