Microcanonical Analysis of Semiflexible Homopolymers with Variable-Width Bending Potential
Year: 2025
Type: article
Abstract: Understanding the structural dynamics of semiflexible polymers in an implicit solvent under varying conditions provides valuable insights into their behavior in diverse environments. In this work, we systematically investigate the effect of the angular width of the bending potential on structural state behavior and conformational variability using microcanonical analysis. A range of angular widths is explored, with the widest value corresponding directly to the classic semiflexible polymer model, which exhibits a diverse set of structural states, including Two-Strand, Three-Strand, Four-Strand, Ring, Random Coil, and Globule configurations. As the angular width narrows, structural variability within states decreases, overlap between structural states is reduced, and conformations become more stable, leading to an expansion of the parameter space dominated by individual structures. By examining microcanonical entropy and its derivatives, we identify transitions analogous to first-, second-, and third-order thermodynamic transitions, providing a deeper understanding of the configurational landscape of semiflexible polymers.
Source: Polymers
Authors: Matthew J. Williams, Michael C. Gray
Institution: Murray State University
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,258
OpenAlex ID: W4408949098