Abstract
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 states, the free energy and the specific heat. Structural quantities such as the radius of gyration where also calculated.
Highlights
The investigation of thermodynamic properties of complex systems by means of Monte Carlo methods started about 60 years ago with the Metropolis algorithm[1], which emulates the canonical ensemble
We study the thermodynamic and structural properties of a flexible homopolymer chain using both multi canonical Monte Carlo method and Wang-Landau method
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 states, the free energy and the specific heat
Summary
The investigation of thermodynamic properties of complex systems by means of Monte Carlo methods started about 60 years ago with the Metropolis algorithm[1], which emulates the canonical ensemble. The arsenal of algorithms has been extended and more sophisticated methods have been introduced. Among the most powerful simulation techniques are generalized-ensemble methods such us parallel tempering[2] and Wang Landau method[3], which allow in principle to collect all information about the the entire thermodynamic behavior of the investigated system in a single simulation. We present a comparative study between the multicanonical and the Wang Landau methods to understand the coil-globule transition
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