Thermodynamic Properties and Phase Transitions of Flexible-Semiflexible Homopolymers: A Multi-Canonical Monte Carlo Simulation

摘要

We focus on the simulation of flexible and semiflexible polymer systems using the multicanonical Monte Carlo method where we study their thermodynamic properties and conformational behavior. First, we investigate transition signatures of flexible homopolymer chains where monomers interact through a standard Lennard-Jones potential. In the second time, we introduce a square well potential that produces helical structures. The idea behind the use of those different potentials is to construct a phase diagram where we can characterize the liquid, solid, crystalline and helical phases.