Comparison of Conformational Phase Behavior for Flexible and Semiflexible Polymers

Canonical statistical analysis has long been employed successfully in studies of systems that satisfy the criteria for the thermodynamic limit. However, this approach may lead to false signals for finite systems that cannot be scaled up, but still show clear transition features. The recently introduced generalized microcanonical inflection-point analysis method [1] allows for the systematic identification and classification of transitions in systems of any size. We use this method to extend previous simulation studies of a coarse-grained model for flexible polymers [2] and analyze structural transitions in semiflexible polymers. For this purpose, we performed extensive parallel replica-exchange Monte Carlo simulations and measured the density of states needed for the microcanonical analysis with high accuracy.

[1] K. Qi and M. Bachmann, Phys. Rev. Lett. 120, 180601 (2018).
[2] K. Qi, B. Liewehr, T. Koci, B. Pattanasiri, M. J. Williams, and M. Bachmann, J. Chem. Phys. 150,
054904 (2019).