Study of thermodynamic and structural properties of a flexible homopolymer chain using advanced Monte Carlo methods

Sid Ahmed Sabeur, Chahrazed Meddah, Sarah Douah, Amine Bouziane Hammou, Nouredine Zekri, H. Ait Kaci, A. Bouziane Hammou
2013 EPJ Web of Conferences  
We study the thermodynamic and structural properties of a flexible homopolymer chain using both multi canonical Monte Carlo method and Wang-Landau method. In this work, we focus on the coil-globule transition. Starting from a completely random chain, we have obtained a globule for different sizes of the chain. The implementation of these advanced Monte Carlo methods allowed us to obtain a flat histogram in energy space and calculate various thermodynamic quantities such as the density of
more » ... the free energy and the specific heat. Structural quantities such as the radius of gyration where also calculated.
doi:10.1051/epjconf/20134404007 fatcat:otjz3eudfbdfxdykjlcxys5dqq