A study for the static properties of symmetric linear multiblock copolymers under poor solvent conditions

TL;DR

This study uses molecular dynamics simulations to analyze how symmetric linear multiblock copolymers behave under poor solvent conditions, revealing phase separation and collapse phenomena that depend on chain parameters.

Contribution

It provides a detailed analysis of static properties of symmetric multiblock copolymers under poor solvent conditions, highlighting the influence of chain parameters on phase behavior.

Findings

Chains collapse into globules in poor solvents.

Block phase separation occurs during collapse.

Static properties reflect phase behavior.

Abstract

We use a standard bead-spring model and molecular dynamics simulations to study the static properties of symmetric linear multiblock copolymer chains and their blocks under poor solvent conditions in a dilute solution from the regime close to theta conditions, where the chains adopt a coil-like formation, to the poorer solvent regime where the chains collapse obtaining a globular formation and phase separation between the blocks occurs. We choose interaction parameters as is done for a standard model, i.e., the Lennard-Jones fluid and we consider symmetric chains, i.e., the multiblock copolymer consists of an even number $n$ of alternating chemically different A and B blocks of the same length $N_{A}=N_{B}=N$. We show how usual static properties of the individual blocks and the whole multiblock chain can reflect the phase behavior of such macromolecules. Also, how parameters, such as the number of blocks $n$ can affect properties of the individual blocks, when chains are in a poor solvent for a certain range of $n$. A detailed discussion of the static properties of these symmetric multiblock copolymers is also given. Our results in combination with recent simulation results on the behavior of multiblock copolymer chains provide a complete picture for the behavior of these macromolecules under poor solvent conditions, at least for this most symmetrical case. Due to the standard choice of our parameters, our system can be used as a benchmark for related models, which aim at capturing the basic aspects of the behavior of various biological systems.