Thermodynamics of tubelike flexible polymers

TL;DR

This study investigates how the geometric thickness of tubelike flexible polymers affects their thermodynamic behavior and secondary structure formation, using Monte Carlo simulations and analyzing phase transitions.

Contribution

It introduces a geometric thickness constraint via the global radius of curvature and explores its impact on polymer phase behavior and structure formation.

Findings

Tube thickness significantly influences thermodynamic properties.

Secondary structure formation depends strongly on tube thickness.

Distinct conformational pseudophases are identified.

Abstract

In this work we present the general phase behavior of short tubelike flexible polymers. The geometric thickness constraint is implemented through the concept of the global radius of curvature. We use sophisticated Monte Carlo sampling methods to simulate small bead-stick polymer models with Lennard-Jones interaction among non-bonded monomers. We analyze energetic fluctuations and structural quantities to classify conformational pseudophases. We find that the tube thickness influences the thermodynamic behavior of simple tubelike polymers significantly, i.e., for given temperature, the formation of secondary structures strongly depends on the tube thickness.