Phase behaviour of semiflexible lattice polymers in poor-solvent solution: mean-field theory and Monte Carlo simulations

TL;DR

This study combines mean-field theory and Monte Carlo simulations to analyze the phase behavior of semiflexible lattice polymers in poor solvents, revealing a bending-rigidity-independent gas-liquid transition.

Contribution

It introduces a unified theoretical framework extending classical models, incorporating semiflexibility and providing insights into phase transitions in polymer solutions.

Findings

Identifies a gas-liquid transition in semiflexible polymers

Transition is independent of bending rigidity

Generalizes classical Flory-Huggins results

Abstract

We study a solution of interacting semiflexible polymers with curvature energy in poor-solvent conditions on the d-dimensional cubic lattice using mean-field theory and Monte Carlo computer simulations. Building upon past studies on a single chain, we construct a field-theory representation of the system and solve it within a mean-field approximation supported by Monte Carlo simulations in d=3. A gas-liquid transition is found in the temperature-density plane that is then interpreted in terms of real systems. Interestingly, we find this transition to be independent of the bending rigidity. Past classical Flory-Huggins and Flory mean-field results are shown to be particular cases of this more general framework. Perspectives in terms of guiding experimental results towards optimal conditions are also proposed.