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

2nd International Conference on Mathematical Modeling in Physical Sciences 2013

物理学;数学

Meddah, Chahrazed^1 ; Sabeur, Sid Ahmed^1 ; Hammou, Amine Bouziane^1 ; Medeghri, Hadjira^1

Faculté de Physique, Université des Sciences et de la Technologie d'Oran, USTOMB, BP 1505 El M'naouer, Oran 31000, Algeria^1

关键词: Canonical monte carlo;    Conformational behavior;    Helical phasis;    Helical structures;    Homopolymer chains;    Multicanonical Monte Carlo;    Semi-flexible polymers;    Square-well potentials;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/490/1/012065/pdf
DOI  :  10.1088/1742-6596/490/1/012065

来源: IOP

【 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.