Comparison of Conformational Phase Behavior for Flexible and Semiflexible Polymers

• Main Authors: Dilimulati Aierken, Michael Bachmann
• Format: Article
• Language: English
• Published: MDPI AG 2020-12-01
• Series: Polymers
• Subjects: flexible polymers; semiflexible polymers; conformational phases; phase transitions; Monte Carlo simulations; microcanonical analysis
• Online Access: https://www.mdpi.com/2073-4360/12/12/3013

We employ the recently introduced generalized microcanonical inflection point method for the statistical analysis of phase transitions in flexible and semiflexible polymers and study the impact of the bending stiffness upon the character and order of transitions between random-coil, globules, and pseudocrystalline conformations. The high-accuracy estimates of the microcanonical entropy and its derivatives required for this study were obtained by extensive replica-exchange Monte Carlo simulations. We observe that the transition behavior into the compact phases changes qualitatively with increasing bending stiffness. Whereas the <inline-formula><math display="inline"><semantics><mi>Θ</mi></semantics></math></inline-formula> collapse transition is less affected, the first-order liquid-solid transition characteristic for flexible polymers ceases to exist once bending effects dominate over attractive monomer-monomer interactions.