Monte Carlo simulations of infinitely dilute solutions of amphiphilic diblock star copolymers

TL;DR

This study uses Monte Carlo simulations to analyze the conformations of amphiphilic diblock star copolymers with various architectures and arm lengths, revealing four distinct conformational types and detailed structural properties.

Contribution

It provides a comprehensive simulation-based analysis of diblock star copolymer conformations, including quantitative characterization of their structural properties.

Findings

Identified four distinct conformational types.

Quantified structural properties such as radii of gyration and scattering form factors.

Analyzed effects of arm number, length, and architecture on polymer conformations.

Abstract

Single-chain Monte Carlo simulations of amphiphilic diblock star copolymers were carried out in continuous space using implicit solvents. Two distinct architectures were studied: stars with the hydrophobic blocks attached to the core, and stars with the polar blocks attached to the core, with all arms being of equal length. The ratio of the lengths of the hydrophobic block to the length of the polar block was varied from 0 to 1. Stars with 3, 6, 9 or 12 arms, each of length 10, 15, 25, 50, 75 and 100 Kuhn segments were analysed. Four distinct types of conformations were observed for these systems. These, apart from studying the snapshots from the simulations, have been quantitatively characterised in terms of the mean-squared radii of gyration, mean-squared distances of monomers from the centre-of-mass, asphericity indices, static scattering form factors in the Kratky representation as well as the intra-chain monomer-monomer radial distribution functions.