Globule transitions of a single homopolymer: A Wang-Landau Monte Carlo study | Zendy

Drew F. Parsons | Zendy; D. R. M. Williams | Zendy

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Globule transitions of a single homopolymer: A Wang-Landau Monte Carlo study

Author(s) -

Drew F. Parsons,

D. R. M. Williams

Publication year - 2006

Publication title -

physical review e

Language(s) - English

Resource type - Journals

eISSN - 1550-2376

pISSN - 1539-3755

DOI - 10.1103/physreve.74.041804

Subject(s) - monte carlo method , statistical physics , condensed matter physics , materials science , transition point , lattice (music) , physics , thermodynamics , mathematics , statistics , acoustics

The temperature-independent Wang-Landau Monte Carlo approach is implemented for an off-lattice model of flexible homopolymers and applied to the coil-globule and solidification transitions based on chain sizes up to N=300. An intermediate transformation from low-density liquid globule to high-density liquid globule is suggested. A scheme for identifying polymer structures representative of particular temperatures in the course of the simulation is presented and applied to illustrate intermediate states in the coil-globule transition. Transition temperatures are calculated and used to obtain a theta point of at least Theta=1.96, distinctly higher than the solid-liquid transition temperature T(M)=1.26.

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